diff --git a/FChk/Gaussian03/dvb_gopt_unconverged.fchk b/FChk/Gaussian03/dvb_gopt_unconverged.fchk new file mode 100644 index 0000000..ef52ec3 --- /dev/null +++ b/FChk/Gaussian03/dvb_gopt_unconverged.fchk @@ -0,0 +1,1196 @@ +dvb not allowed to optimize fully +FOpt RB3LYP STO-3G +Number of atoms I 20 +Charge I 0 +Multiplicity I 1 +Number of electrons I 70 +Number of alpha electrons I 35 +Number of beta electrons I 35 +Number of basis functions I 60 +Number of independant functions I 60 +Number of point charges in /Mol/ I 0 +Number of translation vectors I 0 +Info1-9 I N= 9 + 82 82 0 0 0 100 + 2 18 -501 +Num ILSW I 100 +ILSW I N= 100 + 0 0 0 0 2 0 + 0 0 0 0 402 200000 + 0 0 -1 0 0 0 + 0 800000 0 0 1 0 + 1 0 0 0 1000000 0 + 0 0 100000 0 -1 0 + 0 0 0 0 0 0 + 0 0 0 1 0 0 + 0 0 1 720000 810000 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Number of contracted shells I 30 +Highest angular momentum I 1 +Largest degree of contraction I 3 +Number of primitive shells I 90 +Pure/Cartesian d shells I 0 +Pure/Cartesian f shells I 0 +Virial Ratio R 2.016812743467376E+00 +SCF Energy R -3.823039128125449E+02 +Total Energy R -3.823039128125449E+02 +RMS Force R 5.341121540999968E-03 +RMS Density R 8.086466519694927E-09 +Atomic numbers I N= 20 + 6 6 6 6 6 1 + 1 1 6 6 1 1 + 1 6 1 6 1 1 + 6 1 +Nuclear charges R N= 20 + 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 + 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 +Current cartesian coordinates R N= 60 + -4.44241025E-01 2.62480593E+00 2.46519033E-31 2.05025281E+00 1.67388527E+00 + 4.93038066E-31 2.49451269E+00 -9.35270714E-01 9.86076132E-32 4.44241025E-01 + -2.62480593E+00 2.95822839E-31 -2.05025281E+00 -1.67388527E+00 2.46519033E-31 + 3.64444794E+00 2.99582215E+00 0.00000000E+00 4.43979729E+00 -1.65334931E+00 + -1.97215226E-31 -3.64444794E+00 -2.99582215E+00 1.97215226E-31 9.23819808E-01 + -5.40877276E+00 -6.90253292E-31 -9.23819808E-01 -7.15409385E+00 -7.39557099E-31 + -2.90207583E+00 -6.52211257E+00 -9.36772325E-31 2.92520797E+00 -5.96581006E+00 + -3.94430453E-31 -5.38634183E-01 -9.16752023E+00 -2.56379794E-30 -9.23819808E-01 + 5.40877276E+00 -9.86076132E-32 -2.92520797E+00 5.96581006E+00 3.94430453E-31 + 9.23819808E-01 7.15409385E+00 4.93038066E-32 2.90207583E+00 6.52211257E+00 + -4.19082356E-31 5.38634183E-01 9.16752023E+00 -4.93038066E-31 -2.49451269E+00 + 9.35270714E-01 -1.97215226E-31 -4.43979729E+00 1.65334931E+00 0.00000000E+00 +Int Atom Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Force Field I 0 +MM charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Integer atomic weights I N= 20 + 12 12 12 12 12 1 + 1 1 12 12 1 1 + 1 12 1 12 1 1 + 12 1 +Real atomic weights R N= 20 + 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 + 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.20000000E+01 + 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 + 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 +Atom residue info I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom fragment info I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom residue num I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Nuclear spins I N= 20 + 0 0 0 0 0 1 + 1 1 0 0 1 1 + 1 0 1 0 1 1 + 0 1 +Nuclear ZEff R N= 20 + -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 + -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 + -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 + -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 +Nuclear QMom R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Nuclear GFac R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 + 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 + 0.00000000E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 +MicOpt I N= 20 + -1 -1 -1 -1 -1 -1 + -1 -1 -1 -1 -1 -1 + -1 -1 -1 -1 -1 -1 + -1 -1 +Constraint Structure R N= 60 + -4.61852305E-01 2.57175188E+00 6.16297582E-33 2.00333992E+00 1.65634083E+00 + -6.16297582E-33 2.45418933E+00 -9.29862848E-01 -2.46519033E-32 4.61852305E-01 + -2.57175188E+00 -6.16297582E-33 -2.00333992E+00 -1.65634083E+00 -4.93038066E-32 + 3.59463390E+00 2.97882104E+00 -4.93038066E-32 4.39972104E+00 -1.64010810E+00 + -2.46519033E-32 -3.59463390E+00 -2.97882104E+00 1.23259516E-32 9.26183825E-01 + -5.34094201E+00 1.23259516E-32 -9.26183476E-01 -7.07559227E+00 3.69778549E-32 + -2.91713100E+00 -6.45506713E+00 1.54074396E-31 2.92132641E+00 -5.91282406E+00 + 1.23259516E-31 -5.48034554E-01 -9.06192446E+00 -3.69778549E-32 -9.26183825E-01 + 5.34094201E+00 0.00000000E+00 -2.92132641E+00 5.91282406E+00 -9.86076132E-32 + 9.26183476E-01 7.07559227E+00 7.39557099E-32 2.91713100E+00 6.45506713E+00 + -3.69778549E-32 5.48034554E-01 9.06192446E+00 7.39557099E-32 -2.45418933E+00 + 9.29862848E-01 -2.46519033E-32 -4.39972104E+00 1.64010810E+00 0.00000000E+00 +ONIOM Charges I N= 16 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +ONIOM Multiplicities I N= 16 + 1 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Atom Layers I N= 20 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 +Atom Modifiers I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Int Atom Modified Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Link Atoms I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom Modified MM Charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Link Distances R N= 80 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +MxBond I 3 +NBond I N= 20 + 3 3 3 3 3 1 + 1 1 3 3 1 1 + 1 3 1 3 1 1 + 3 1 +IBond I N= 60 + 2 14 19 1 3 6 + 2 4 7 3 5 9 + 4 8 19 2 0 0 + 3 0 0 5 0 0 + 4 10 12 9 11 13 + 10 0 0 9 0 0 + 10 0 0 1 15 16 + 14 0 0 14 17 18 + 16 0 0 16 0 0 + 1 5 20 19 0 0 +RBond R N= 60 + 1.50000000E+00 1.00000000E+00 2.00000000E+00 1.50000000E+00 1.50000000E+00 + 1.00000000E+00 1.50000000E+00 2.00000000E+00 1.00000000E+00 2.00000000E+00 + 1.50000000E+00 1.00000000E+00 1.50000000E+00 1.00000000E+00 1.50000000E+00 + 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 + 2.00000000E+00 1.00000000E+00 2.00000000E+00 1.00000000E+00 1.00000000E+00 + 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 + 1.00000000E+00 2.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 + 2.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 2.00000000E+00 + 1.50000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 +Shell types I N= 30 + 0 -1 0 -1 0 -1 + 0 -1 0 -1 0 0 + 0 0 -1 0 -1 0 + 0 0 0 -1 0 0 + -1 0 0 0 -1 0 +Number of primitives per shell I N= 30 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 +Shell to atom map I N= 30 + 1 1 2 2 3 3 + 4 4 5 5 6 7 + 8 9 9 10 10 11 + 12 13 14 14 15 16 + 16 17 18 19 19 20 +Primitive exponents R N= 90 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 + 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 + 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 + 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 + 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 + 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 + 1.68855404E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 + 6.83483096E-01 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 +Contraction coefficients R N= 90 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 + 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 + 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 +P(S=P) Contraction coefficients R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 + 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 + 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Coordinates of each shell R N= 90 + -4.44241025E-01 2.62480593E+00 2.46519033E-31 -4.44241025E-01 2.62480593E+00 + 2.46519033E-31 2.05025281E+00 1.67388527E+00 4.93038066E-31 2.05025281E+00 + 1.67388527E+00 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2.02177610E-02 -1.38481388E-01 -7.97440387E-02 2.88049594E-01 + 0.00000000E+00 -6.06053435E-02 -1.62227571E-03 3.63711715E-03 1.62094682E-01 + -8.52499137E-02 0.00000000E+00 -1.54334512E-01 7.22351269E-02 -5.90750114E-02 + 4.35068695E-01 5.99069771E-01 -2.26555791E-01 0.00000000E+00 2.63976279E-01 +Cartesian Gradient R N= 60 + -3.29606003E-03 -1.65216498E-02 4.92373620E-30 -4.81562255E-03 5.83387860E-03 + 6.36269476E-30 -6.39996140E-03 -1.10661492E-02 -4.88483241E-30 3.29606003E-03 + 1.65216498E-02 1.00914877E-29 4.81562255E-03 -5.83387860E-03 4.65728379E-30 + -1.07648476E-03 1.76595453E-03 -2.70000934E-30 -2.01442153E-04 1.32300238E-03 + -1.31658978E-30 1.07648476E-03 -1.76595453E-03 -3.53263700E-31 2.05381848E-03 + 3.88959461E-03 -4.09151780E-30 -6.73826731E-04 -1.29036356E-02 4.98546225E-30 + -1.47471560E-03 8.74508122E-03 -1.43289188E-30 -4.43314482E-05 1.40855686E-03 + 8.92548159E-31 -3.83528865E-04 8.84292405E-03 -6.22229446E-30 -2.05381848E-03 + -3.88959461E-03 -6.84128835E-30 4.43314482E-05 -1.40855686E-03 1.75124810E-30 + 6.73826731E-04 1.29036356E-02 2.53279047E-30 1.47471560E-03 -8.74508122E-03 + -2.09098214E-30 3.83528865E-04 -8.84292405E-03 -2.31150112E-30 6.39996140E-03 + 1.10661492E-02 -4.49800939E-30 2.01442153E-04 -1.32300238E-03 5.47541883E-31 +Dipole Moment R N= 3 + -4.73059749E-15 9.02042737E-15 -1.21099561E-29 +Optimization MaxStp I 120 +Optimization Job offset I 0 +Optimization Num results per geometry I 2 +Optimization Num geometry variables I 60 +Opt point 1 Results for each geome R N= 10 + 0.00000000E+00 0.00000000E+00 -3.82295415E+02 0.00000000E+00 -3.82297746E+02 + 0.00000000E+00 -3.82298979E+02 0.00000000E+00 -3.82303913E+02 0.00000000E+00 +Opt point 1 Geometries R N= 300 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 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-1.97215226E-31 -2.20926681E+00 -6.78595050E+00 5.42341872E-31 + -4.00169721E+00 -5.72840976E+00 -1.30038790E-30 1.81086065E+00 -6.38830622E+00 + 9.86076132E-32 -2.25841435E+00 -8.82543522E+00 -8.87468518E-31 4.46862950E-02 + 5.45599500E+00 0.00000000E+00 -1.81086065E+00 6.38830622E+00 -3.94430453E-31 + 2.20926681E+00 6.78595050E+00 7.39557099E-32 4.00169721E+00 5.72840976E+00 + -1.17096541E-30 2.25841435E+00 8.82543522E+00 -9.86076132E-32 -2.30049010E+00 + 1.34665261E+00 3.45126646E-31 -4.09543149E+00 2.38237663E+00 3.94430453E-31 + -4.44241025E-01 2.62480593E+00 2.46519033E-31 2.05025281E+00 1.67388527E+00 + 4.93038066E-31 2.49451269E+00 -9.35270714E-01 9.86076132E-32 4.44241025E-01 + -2.62480593E+00 2.95822839E-31 -2.05025281E+00 -1.67388527E+00 2.46519033E-31 + 3.64444794E+00 2.99582215E+00 0.00000000E+00 4.43979729E+00 -1.65334931E+00 + -1.97215226E-31 -3.64444794E+00 -2.99582215E+00 1.97215226E-31 9.23819808E-01 + -5.40877276E+00 -6.90253292E-31 -9.23819808E-01 -7.15409385E+00 -7.39557099E-31 + -2.90207583E+00 -6.52211257E+00 -9.36772325E-31 2.92520797E+00 -5.96581006E+00 + -3.94430453E-31 -5.38634183E-01 -9.16752023E+00 -2.56379794E-30 -9.23819808E-01 + 5.40877276E+00 -9.86076132E-32 -2.92520797E+00 5.96581006E+00 3.94430453E-31 + 9.23819808E-01 7.15409385E+00 4.93038066E-32 2.90207583E+00 6.52211257E+00 + -4.19082356E-31 5.38634183E-01 9.16752023E+00 -4.93038066E-31 -2.49451269E+00 + 9.35270714E-01 -1.97215226E-31 -4.43979729E+00 1.65334931E+00 0.00000000E+00 +Opt point 1 Gradient at each geome R N= 300 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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-7.81293335E-04 1.52972380E-03 + 1.02300584E-30 -2.89428434E-03 2.09988995E-02 2.55378311E-31 -9.32314725E-04 + -1.00567429E-02 -1.73352954E-30 7.81293335E-04 -1.52972380E-03 3.04296931E-31 + -5.88214654E-03 2.21939107E-02 3.00445071E-31 5.38583066E-03 -8.52456089E-03 + -6.64445831E-31 2.89428434E-03 -2.09988995E-02 -5.14223295E-31 3.95710406E-02 + 2.50272374E-02 -3.06608047E-30 1.01644780E-03 -1.11053518E-03 1.53174023E-30 + -1.20487302E-02 -3.58894241E-02 -5.28494436E-30 -1.70026893E-02 4.54651395E-03 + 3.13079172E-30 -2.72027150E-02 -2.06964360E-02 -3.03526559E-31 1.20487302E-02 + 3.58894241E-02 2.46523848E-30 1.70026893E-02 -4.54651395E-03 -1.18560247E-30 + -1.08638711E-03 2.11607310E-03 3.04393228E-31 -7.50182343E-04 1.48137169E-03 + -3.42815530E-31 1.08638711E-03 -2.11607310E-03 1.51281797E-30 1.33183688E-03 + 8.63974885E-03 9.42598263E-31 3.43636170E-03 -1.98501533E-02 -5.61601172E-31 + -4.46111011E-03 1.02000340E-02 -2.20326386E-31 -4.96983304E-04 1.62308241E-03 + -4.08586038E-31 -1.83246423E-03 1.77437049E-02 -1.18406173E-30 -1.33183688E-03 + -8.63974885E-03 2.64406107E-30 4.96983304E-04 -1.62308241E-03 7.26749665E-31 + -3.43636170E-03 1.98501533E-02 -1.06812075E-30 4.46111011E-03 -1.02000340E-02 + -1.16018020E-30 1.83246423E-03 -1.77437049E-02 -8.82075915E-31 2.72027150E-02 + 2.06964360E-02 3.58993342E-31 7.50182343E-04 -1.48137169E-03 5.15138112E-31 + -9.42194950E-03 -2.19072403E-02 2.89804308E-30 -6.24349001E-03 1.00568721E-02 + -1.19542472E-30 -1.35020111E-02 -1.30886808E-02 8.55844749E-30 9.42194950E-03 + 2.19072404E-02 -1.14111349E-29 6.24349001E-03 -1.00568721E-02 6.81971793E-30 + -6.96620942E-04 3.52331442E-03 9.54924215E-31 -1.75367715E-05 2.02179461E-03 + 1.59105888E-30 6.96620942E-04 -3.52331442E-03 -1.27385821E-30 3.07608672E-03 + 6.21571896E-03 -1.21116679E-29 -2.89860980E-03 -1.61873421E-02 1.70515097E-29 + -7.47437250E-04 1.29910028E-02 -6.95915526E-30 2.35086275E-04 1.72431886E-03 + 1.65369975E-30 1.87920621E-03 1.30745962E-02 -4.13237159E-30 -3.07608672E-03 + -6.21571896E-03 -1.20190066E-31 -2.35086275E-04 -1.72431886E-03 -9.35905656E-31 + 2.89860980E-03 1.61873421E-02 3.14542879E-30 7.47437250E-04 -1.29910028E-02 + -5.00655119E-30 -1.87920621E-03 -1.30745962E-02 -1.35546949E-30 1.35020111E-02 + 1.30886808E-02 1.09460228E-30 1.75367715E-05 -2.02179461E-03 7.36186721E-31 + -3.29606003E-03 -1.65216498E-02 4.92373620E-30 -4.81562255E-03 5.83387860E-03 + 6.36269476E-30 -6.39996140E-03 -1.10661492E-02 -4.88483241E-30 3.29606003E-03 + 1.65216498E-02 1.00914877E-29 4.81562255E-03 -5.83387860E-03 4.65728379E-30 + -1.07648476E-03 1.76595453E-03 -2.70000934E-30 -2.01442153E-04 1.32300238E-03 + -1.31658978E-30 1.07648476E-03 -1.76595453E-03 -3.53263700E-31 2.05381848E-03 + 3.88959461E-03 -4.09151780E-30 -6.73826731E-04 -1.29036356E-02 4.98546225E-30 + -1.47471560E-03 8.74508122E-03 -1.43289188E-30 -4.43314482E-05 1.40855686E-03 + 8.92548159E-31 -3.83528865E-04 8.84292405E-03 -6.22229446E-30 -2.05381848E-03 + -3.88959461E-03 -6.84128835E-30 4.43314482E-05 -1.40855686E-03 1.75124810E-30 + 6.73826731E-04 1.29036356E-02 2.53279047E-30 1.47471560E-03 -8.74508122E-03 + -2.09098214E-30 3.83528865E-04 -8.84292405E-03 -2.31150112E-30 6.39996140E-03 + 1.10661492E-02 -4.49800939E-30 2.01442153E-04 -1.32300238E-03 5.47541883E-31 +Optimization Number of geometries I N= 1 + 5 diff --git a/FChk/Gaussian03/dvb_gopt_unconverged.out b/FChk/Gaussian03/dvb_gopt_unconverged.out new file mode 100644 index 0000000..8864d9f --- /dev/null +++ b/FChk/Gaussian03/dvb_gopt_unconverged.out @@ -0,0 +1,3421 @@ + Entering Gaussian System, Link 0=g03 + Initial command: + /home/eric/data/opt/apps/gaussian/g03E.01/g03/l1.exe /tmp/Gau-3991950.inp -scrdir=/tmp/ + Entering Link 1 = /home/eric/data/opt/apps/gaussian/g03E.01/g03/l1.exe PID= 3991951. + + Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. + All Rights Reserved. + + This is the Gaussian(R) 03 program. It is based on the + 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 03, Revision E.01, + M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, + M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, + K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, + V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, + G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, + R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, + H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, + V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, + O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, + P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, + V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, + O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, + J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, + J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, + I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, + C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, + B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, + Gaussian, Inc., Wallingford CT, 2004. + + ****************************************** + Gaussian 03: AM64L-G03RevE.01 11-Sep-2007 + 7-Apr-2024 + ****************************************** + %chk=dvb_gopt_unconverged.chk + ------------------------------------------ + #p b3lyp/sto-3g opt(maxcycles=5,maxstep=1) + ------------------------------------------ + 1/6=5,8=1,14=-1,18=20,26=3,38=1/1,3; + 2/9=110,17=6,18=5,40=1/2; + 3/6=3,11=2,16=1,25=1,30=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; + 1/6=5,8=1,14=-1,18=20/3(3); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99//99; + 2/9=110/2; + 3/6=3,11=2,16=1,25=1,30=1,74=-5/1,2,3; + 4/5=5,16=3/1; + 5/5=2,38=5/2; + 7//1,2,3,16; + 1/6=5,8=1,14=-1,18=20/3(-5); + 2/9=110/2; + 6/7=2,8=2,9=2,10=2,19=2,28=1/1; + 99/9=1/99; + Leave Link 1 at Sun Apr 7 14:58:43 2024, MaxMem= 0 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l101.exe) + --------------------------------- + dvb not allowed to optimize fully + --------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C + C 1 B1 + C 2 B2 1 A1 + C 3 B3 2 A2 1 D1 0 + C 4 B4 3 A3 2 D2 0 + H 2 B5 1 A4 5 D3 0 + H 3 B6 2 A5 1 D4 0 + H 5 B7 4 A6 3 D5 0 + C 4 B8 3 A7 2 D6 0 + C 9 B9 4 A8 3 D7 0 + H 10 B10 9 A9 4 D8 0 + H 9 B11 4 A10 3 D9 0 + H 10 B12 9 A11 4 D10 0 + C 1 B13 2 A12 3 D11 0 + H 14 B14 1 A13 2 D12 0 + C 14 B15 1 A14 2 D13 0 + H 16 B16 14 A15 1 D14 0 + H 16 B17 14 A16 1 D15 0 + C 5 B18 4 A17 3 D16 0 + H 19 B19 5 A18 4 D17 0 + Variables: + B1 1.39156 + B2 1.3892 + B3 1.36618 + B4 1.39156 + B5 1.09492 + B6 1.09599 + B7 1.09492 + B8 1.48585 + B9 1.34293 + B10 1.10355 + B11 1.0983 + B12 1.07 + B13 1.48585 + B14 1.0983 + B15 1.34293 + B16 1.10355 + B17 1.07 + B18 1.3892 + B19 1.09599 + A1 120.26062 + A2 119.60308 + A3 120.13631 + A4 119.89927 + A5 119.94428 + A6 119.89927 + A7 119.97332 + A8 123.60169 + A9 119.56877 + A10 115.51295 + A11 122.34164 + A12 119.89037 + A13 115.51295 + A14 123.60169 + A15 119.56877 + A16 122.34164 + A17 120.26062 + A18 119.94428 + D1 0. + D2 0. + D3 180. + D4 180. + D5 180. + D6 180. + D7 180. + D8 0. + D9 0. + D10 180. + D11 180. + D12 180. + D13 0. + D14 0. + D15 180. + D16 0. + D17 180. + + 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 12 12 12 12 1 1 1 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 1 1 1 0 0 + 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 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 1 1 1 12 1 12 1 1 12 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 + NucSpn= 1 1 1 0 1 0 1 1 0 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= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 + Leave Link 101 at Sun Apr 7 14:58:43 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Initialization pass. + ---------------------------- + ! Initial Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.3916 estimate D2E/DX2 ! + ! R2 R(1,14) 1.4858 estimate D2E/DX2 ! + ! R3 R(1,19) 1.3662 estimate D2E/DX2 ! + ! R4 R(2,3) 1.3892 estimate D2E/DX2 ! + ! R5 R(2,6) 1.0949 estimate D2E/DX2 ! + ! R6 R(3,4) 1.3662 estimate D2E/DX2 ! + ! R7 R(3,7) 1.096 estimate D2E/DX2 ! + ! R8 R(4,5) 1.3916 estimate D2E/DX2 ! + ! R9 R(4,9) 1.4859 estimate D2E/DX2 ! + ! R10 R(5,8) 1.0949 estimate D2E/DX2 ! + ! R11 R(5,19) 1.3892 estimate D2E/DX2 ! + ! R12 R(9,10) 1.3429 estimate D2E/DX2 ! + ! R13 R(9,12) 1.0983 estimate D2E/DX2 ! + ! R14 R(10,11) 1.1036 estimate D2E/DX2 ! + ! R15 R(10,13) 1.07 estimate D2E/DX2 ! + ! R16 R(14,15) 1.0983 estimate D2E/DX2 ! + ! R17 R(14,16) 1.3429 estimate D2E/DX2 ! + ! R18 R(16,17) 1.1036 estimate D2E/DX2 ! + ! R19 R(16,18) 1.07 estimate D2E/DX2 ! + ! R20 R(19,20) 1.096 estimate D2E/DX2 ! + ! A1 A(2,1,14) 119.8904 estimate D2E/DX2 ! + ! A2 A(2,1,19) 120.1363 estimate D2E/DX2 ! + ! A3 A(14,1,19) 119.9733 estimate D2E/DX2 ! + ! A4 A(1,2,3) 120.2606 estimate D2E/DX2 ! + ! A5 A(1,2,6) 119.8993 estimate D2E/DX2 ! + ! A6 A(3,2,6) 119.8401 estimate D2E/DX2 ! + ! A7 A(2,3,4) 119.6031 estimate D2E/DX2 ! + ! A8 A(2,3,7) 119.9443 estimate D2E/DX2 ! + ! A9 A(4,3,7) 120.4526 estimate D2E/DX2 ! + ! A10 A(3,4,5) 120.1363 estimate D2E/DX2 ! + ! A11 A(3,4,9) 119.9733 estimate D2E/DX2 ! + ! A12 A(5,4,9) 119.8904 estimate D2E/DX2 ! + ! A13 A(4,5,8) 119.8993 estimate D2E/DX2 ! + ! A14 A(4,5,19) 120.2606 estimate D2E/DX2 ! + ! A15 A(8,5,19) 119.8401 estimate D2E/DX2 ! + ! A16 A(4,9,10) 123.6017 estimate D2E/DX2 ! + ! A17 A(4,9,12) 115.5129 estimate D2E/DX2 ! + ! A18 A(10,9,12) 120.8854 estimate D2E/DX2 ! + ! A19 A(9,10,11) 119.5688 estimate D2E/DX2 ! + ! A20 A(9,10,13) 122.3416 estimate D2E/DX2 ! + ! A21 A(11,10,13) 118.0896 estimate D2E/DX2 ! + ! A22 A(1,14,15) 115.513 estimate D2E/DX2 ! + ! A23 A(1,14,16) 123.6017 estimate D2E/DX2 ! + ! A24 A(15,14,16) 120.8854 estimate D2E/DX2 ! + ! A25 A(14,16,17) 119.5688 estimate D2E/DX2 ! + ! A26 A(14,16,18) 122.3416 estimate D2E/DX2 ! + ! A27 A(17,16,18) 118.0896 estimate D2E/DX2 ! + ! A28 A(1,19,5) 119.6031 estimate D2E/DX2 ! + ! A29 A(1,19,20) 120.4526 estimate D2E/DX2 ! + ! A30 A(5,19,20) 119.9443 estimate D2E/DX2 ! + ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! + ! D2 D(14,1,2,6) 0.0 estimate D2E/DX2 ! + ! D3 D(19,1,2,3) 0.0 estimate D2E/DX2 ! + ! D4 D(19,1,2,6) 180.0 estimate D2E/DX2 ! + ! D5 D(2,1,14,15) 180.0 estimate D2E/DX2 ! + ! D6 D(2,1,14,16) 0.0 estimate D2E/DX2 ! + ! D7 D(19,1,14,15) 0.0 estimate D2E/DX2 ! + ! D8 D(19,1,14,16) 180.0 estimate D2E/DX2 ! + ! D9 D(2,1,19,5) 0.0 estimate D2E/DX2 ! + ! D10 D(2,1,19,20) 180.0 estimate D2E/DX2 ! + ! D11 D(14,1,19,5) 180.0 estimate D2E/DX2 ! + ! D12 D(14,1,19,20) 0.0 estimate D2E/DX2 ! + ! D13 D(1,2,3,4) 0.0 estimate D2E/DX2 ! + ! D14 D(1,2,3,7) 180.0 estimate D2E/DX2 ! + ! D15 D(6,2,3,4) 180.0 estimate D2E/DX2 ! + ! D16 D(6,2,3,7) 0.0 estimate D2E/DX2 ! + ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! + ! D18 D(2,3,4,9) 180.0 estimate D2E/DX2 ! + ! D19 D(7,3,4,5) 180.0 estimate D2E/DX2 ! + ! D20 D(7,3,4,9) 0.0 estimate D2E/DX2 ! + ! D21 D(3,4,5,8) 180.0 estimate D2E/DX2 ! + ! D22 D(3,4,5,19) 0.0 estimate D2E/DX2 ! + ! D23 D(9,4,5,8) 0.0 estimate D2E/DX2 ! + ! D24 D(9,4,5,19) 180.0 estimate D2E/DX2 ! + ! D25 D(3,4,9,10) 180.0 estimate D2E/DX2 ! + ! D26 D(3,4,9,12) 0.0 estimate D2E/DX2 ! + ! D27 D(5,4,9,10) 0.0 estimate D2E/DX2 ! + ! D28 D(5,4,9,12) 180.0 estimate D2E/DX2 ! + ! D29 D(4,5,19,1) 0.0 estimate D2E/DX2 ! + ! D30 D(4,5,19,20) 180.0 estimate D2E/DX2 ! + ! D31 D(8,5,19,1) 180.0 estimate D2E/DX2 ! + ! D32 D(8,5,19,20) 0.0 estimate D2E/DX2 ! + ! D33 D(4,9,10,11) 0.0 estimate D2E/DX2 ! + ! D34 D(4,9,10,13) 180.0 estimate D2E/DX2 ! + ! D35 D(12,9,10,11) 180.0 estimate D2E/DX2 ! + ! D36 D(12,9,10,13) 0.0 estimate D2E/DX2 ! + ! D37 D(1,14,16,17) 0.0 estimate D2E/DX2 ! + ! D38 D(1,14,16,18) 180.0 estimate D2E/DX2 ! + ! D39 D(15,14,16,17) 180.0 estimate D2E/DX2 ! + ! D40 D(15,14,16,18) 0.0 estimate D2E/DX2 ! + -------------------------------------------------------------------------------- + Trust Radius=1.00D-02 FncErr=1.00D-07 GrdErr=1.00D-06 + Number of steps in this run= 5 maximum allowed number of steps= 120. + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Apr 7 14:58:43 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.000000 0.000000 0.000000 + 2 6 0 0.000000 0.000000 1.391560 + 3 6 0 1.199911 0.000000 2.091625 + 4 6 0 2.381429 0.000000 1.405723 + 5 6 0 2.381429 0.000000 0.014163 + 6 1 0 -0.949190 0.000000 1.937352 + 7 1 0 1.193859 0.000000 3.187599 + 8 1 0 3.330619 0.000000 -0.531629 + 9 6 0 3.669632 0.000000 2.146184 + 10 6 0 4.871383 0.000000 1.546806 + 11 1 0 4.930308 0.000000 0.444830 + 12 1 0 3.585803 0.000000 3.241280 + 13 1 0 5.787102 0.000000 2.100302 + 14 6 0 -1.288203 0.000000 -0.740462 + 15 1 0 -1.204374 0.000000 -1.835558 + 16 6 0 -2.489954 0.000000 -0.141083 + 17 1 0 -2.548879 0.000000 0.960893 + 18 1 0 -3.405673 0.000000 -0.694579 + 19 6 0 1.181519 0.000000 -0.685903 + 20 1 0 1.187570 0.000000 -1.781876 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.391560 0.000000 + 3 C 2.411365 1.389200 0.000000 + 4 C 2.765368 2.381471 1.366180 0.000000 + 5 C 2.381471 2.751078 2.389945 1.391560 0.000000 + 6 H 2.157381 1.094920 2.154630 3.372781 3.845995 + 7 H 3.403834 2.156630 1.095990 2.141355 3.388365 + 8 H 3.372781 3.845995 3.379553 2.157381 1.094920 + 9 C 4.251153 3.746419 2.470324 1.485850 2.490980 + 10 C 5.111064 4.873856 3.711676 2.493948 2.923844 + 11 H 4.950335 5.020382 4.077720 2.723986 2.585007 + 12 H 4.833620 4.034780 2.648431 2.195402 3.444533 + 13 H 6.156445 5.830340 4.587200 3.475781 3.993819 + 14 C 1.485850 2.490980 3.769804 4.251153 3.746419 + 15 H 2.195402 3.444533 4.604710 4.833620 4.034780 + 16 C 2.493948 2.923844 4.312782 5.111064 4.873856 + 17 H 2.723986 2.585007 3.915607 4.950335 5.020383 + 18 H 3.475781 3.993819 5.382782 6.156445 5.830340 + 19 C 1.366180 2.389945 2.777589 2.411365 1.389200 + 20 H 2.141356 3.388365 3.873521 3.403834 2.156630 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 2.481083 0.000000 + 8 H 4.940914 4.289335 0.000000 + 9 C 4.623540 2.685888 2.699188 0.000000 + 10 C 5.833660 4.026957 2.587247 1.342930 0.000000 + 11 H 6.065980 4.635065 1.874161 2.117525 1.103550 + 12 H 4.718727 2.392545 3.781530 1.098300 2.126961 + 13 H 6.738262 4.720179 3.600191 2.117967 1.070000 + 14 C 2.699188 4.646535 4.623540 5.736972 6.570547 + 15 H 3.781530 5.566293 4.718727 6.293664 6.953791 + 16 C 2.587247 4.964937 5.833661 6.570547 7.552367 + 17 H 1.874161 4.355033 6.065981 6.330466 7.443359 + 18 H 3.600191 6.018887 6.738262 7.624295 8.575166 + 19 C 3.379554 3.873521 2.154630 3.769804 4.312782 + 20 H 4.289336 4.969479 2.481083 4.646535 4.964937 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.102875 0.000000 + 13 H 1.864051 2.479425 0.000000 + 14 C 6.330466 6.293663 7.624295 0.000000 + 15 H 6.544807 6.979977 8.023200 1.098300 0.000000 + 16 C 7.443359 6.953790 8.575166 1.342930 2.126961 + 17 H 7.496971 6.544806 8.413491 2.117525 3.102875 + 18 H 8.413492 8.023199 9.608251 2.117967 2.479425 + 19 C 3.915607 4.604710 5.382782 2.470324 2.648432 + 20 H 4.355033 5.566293 6.018887 2.685888 2.392546 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.103550 0.000000 + 18 H 1.070000 1.864051 0.000000 + 19 C 3.711676 4.077721 4.587200 0.000000 + 20 H 4.026958 4.635066 4.720180 1.095990 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.244402 1.360912 0.000000 + 2 6 0 1.060122 0.876498 0.000000 + 3 6 0 1.298701 -0.492062 0.000000 + 4 6 0 0.244402 -1.360912 0.000000 + 5 6 0 -1.060122 -0.876498 0.000000 + 6 1 0 1.902198 1.576324 0.000000 + 7 1 0 2.328232 -0.867908 0.000000 + 8 1 0 -1.902198 -1.576324 0.000000 + 9 6 0 0.490115 -2.826305 0.000000 + 10 6 0 -0.490115 -3.744242 0.000000 + 11 1 0 -1.543679 -3.415874 0.000000 + 12 1 0 1.545899 -3.128932 0.000000 + 13 1 0 -0.290007 -4.795364 0.000000 + 14 6 0 -0.490115 2.826305 0.000000 + 15 1 0 -1.545899 3.128932 0.000000 + 16 6 0 0.490115 3.744242 0.000000 + 17 1 0 1.543679 3.415874 0.000000 + 18 1 0 0.290007 4.795364 0.000000 + 19 6 0 -1.298701 0.492062 0.000000 + 20 1 0 -2.328232 0.867908 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6786751 0.7288286 0.6305963 + Leave Link 202 at Sun Apr 7 14:58:43 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 455.3069202117 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Apr 7 14:58:43 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/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= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 159804 NUsed= 168691 NTot= 168723 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Apr 7 14:58:43 2024, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Apr 7 14:58:43 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 + HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -382.321880863314 + Initial guess orbital symmetries: + Occupied (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Apr 7 14:58:43 2024, MaxMem= 6291456 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168690 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3555743. + IEnd= 199308 IEndB= 199308 NGot= 6291456 MDV= 4437070 + LenX= 4437070 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.209119491179 + DIIS: error= 2.29D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.209119491179 IErMin= 1 ErrMin= 2.29D-02 + ErrMax= 2.29D-02 EMaxC= 1.00D-01 BMatC= 5.82D-02 BMatP= 5.82D-02 + IDIUse=3 WtCom= 7.71D-01 WtEn= 2.29D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.200 Goal= None Shift= 0.000 + GapD= 0.200 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=9.77D-03 MaxDP=1.17D-01 OVMax= 7.71D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -382.256664702503 Delta-E= -0.047545211323 Rises=F Damp=T + DIIS: error= 5.40D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.256664702503 IErMin= 2 ErrMin= 5.40D-03 + ErrMax= 5.40D-03 EMaxC= 1.00D-01 BMatC= 3.71D-03 BMatP= 5.82D-02 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.40D-02 + Coeff-Com: -0.293D+00 0.129D+01 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: -0.277D+00 0.128D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.77D-03 MaxDP=1.96D-02 DE=-4.75D-02 OVMax= 2.43D-02 + + Cycle 3 Pass 0 IDiag 1: + E= -382.293163115795 Delta-E= -0.036498413292 Rises=F Damp=F + DIIS: error= 4.68D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.293163115795 IErMin= 3 ErrMin= 4.68D-03 + ErrMax= 4.68D-03 EMaxC= 1.00D-01 BMatC= 8.78D-04 BMatP= 3.71D-03 + IDIUse=3 WtCom= 9.53D-01 WtEn= 4.68D-02 + Coeff-Com: -0.161D+00 0.681D+00 0.480D+00 + Coeff-En: 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.153D+00 0.649D+00 0.505D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=8.56D-04 MaxDP=2.16D-02 DE=-3.65D-02 OVMax= 1.72D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -382.294056595717 Delta-E= -0.000893479922 Rises=F Damp=F + DIIS: error= 2.19D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.294056595717 IErMin= 4 ErrMin= 2.19D-03 + ErrMax= 2.19D-03 EMaxC= 1.00D-01 BMatC= 1.73D-04 BMatP= 8.78D-04 + IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02 + Coeff-Com: -0.251D-02 0.736D-02 0.308D+00 0.687D+00 + Coeff-En: 0.000D+00 0.000D+00 0.206D+00 0.794D+00 + Coeff: -0.246D-02 0.720D-02 0.306D+00 0.690D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=2.71D-04 MaxDP=6.84D-03 DE=-8.93D-04 OVMax= 5.98D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -382.294275739743 Delta-E= -0.000219144027 Rises=F Damp=F + DIIS: error= 1.05D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.294275739743 IErMin= 5 ErrMin= 1.05D-04 + ErrMax= 1.05D-04 EMaxC= 1.00D-01 BMatC= 6.86D-07 BMatP= 1.73D-04 + IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 + Coeff-Com: -0.473D-03 0.519D-03 0.140D+00 0.322D+00 0.538D+00 + Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 + Coeff: -0.472D-03 0.518D-03 0.139D+00 0.322D+00 0.539D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=2.17D-05 MaxDP=2.99D-04 DE=-2.19D-04 OVMax= 3.32D-04 + + Cycle 6 Pass 0 IDiag 1: + E= -382.294276616421 Delta-E= -0.000000876677 Rises=F Damp=F + DIIS: error= 1.95D-05 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.294276616421 IErMin= 6 ErrMin= 1.95D-05 + ErrMax= 1.95D-05 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 6.86D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.674D-04-0.382D-03 0.144D-01 0.330D-01 0.179D+00 0.774D+00 + Coeff: 0.674D-04-0.382D-03 0.144D-01 0.330D-01 0.179D+00 0.774D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=3.68D-06 MaxDP=5.68D-05 DE=-8.77D-07 OVMax= 6.38D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 7 Pass 1 IDiag 1: + E= -382.294286572003 Delta-E= -0.000009955582 Rises=F Damp=F + DIIS: error= 5.38D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.294286572003 IErMin= 1 ErrMin= 5.38D-06 + ErrMax= 5.38D-06 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 2.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=3.68D-06 MaxDP=5.68D-05 DE=-9.96D-06 OVMax= 3.49D-05 + + Cycle 8 Pass 1 IDiag 1: + E= -382.294286572759 Delta-E= -0.000000000757 Rises=F Damp=F + DIIS: error= 6.05D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.294286572759 IErMin= 1 ErrMin= 5.38D-06 + ErrMax= 6.05D-06 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 2.28D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.492D+00 0.508D+00 + Coeff: 0.492D+00 0.508D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.20D-06 MaxDP=1.71D-05 DE=-7.57D-10 OVMax= 1.62D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -382.294286575345 Delta-E= -0.000000002585 Rises=F Damp=F + DIIS: error= 1.86D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.294286575345 IErMin= 3 ErrMin= 1.86D-06 + ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 1.69D-10 BMatP= 2.16D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.131D+00 0.246D+00 0.622D+00 + Coeff: 0.131D+00 0.246D+00 0.622D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=3.51D-07 MaxDP=8.32D-06 DE=-2.59D-09 OVMax= 6.80D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -382.294286575503 Delta-E= -0.000000000158 Rises=F Damp=F + DIIS: error= 1.02D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.294286575503 IErMin= 4 ErrMin= 1.02D-06 + ErrMax= 1.02D-06 EMaxC= 1.00D-01 BMatC= 4.28D-11 BMatP= 1.69D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.975D-02 0.656D-01 0.384D+00 0.561D+00 + Coeff: -0.975D-02 0.656D-01 0.384D+00 0.561D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.44D-07 MaxDP=3.29D-06 DE=-1.58D-10 OVMax= 2.03D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -382.294286575554 Delta-E= -0.000000000051 Rises=F Damp=F + DIIS: error= 1.92D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.294286575554 IErMin= 5 ErrMin= 1.92D-07 + ErrMax= 1.92D-07 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 4.28D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.948D-02 0.254D-01 0.174D+00 0.296D+00 0.514D+00 + Coeff: -0.948D-02 0.254D-01 0.174D+00 0.296D+00 0.514D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=3.27D-08 MaxDP=4.90D-07 DE=-5.09D-11 OVMax= 6.44D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -382.294286575555 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 1.77D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.294286575555 IErMin= 6 ErrMin= 1.77D-08 + ErrMax= 1.77D-08 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 1.78D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.584D-03-0.310D-03-0.110D-02 0.228D-02 0.785D-01 0.921D+00 + Coeff: -0.584D-03-0.310D-03-0.110D-02 0.228D-02 0.785D-01 0.921D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=3.30D-09 MaxDP=4.06D-08 DE=-1.14D-12 OVMax= 4.13D-09 + + SCF Done: E(RB+HF-LYP) = -382.294286576 A.U. after 12 cycles + Convg = 0.3296D-08 -V/T = 2.0160 + S**2 = 0.0000 + KE= 3.762730988461D+02 PE=-1.795331114181D+03 EE= 5.814568085474D+02 + Leave Link 502 at Sun Apr 7 14:58:46 2024, MaxMem= 6291456 cpu: 2.4 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l601.exe) + Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -10.01922 -10.01915 -10.00733 -10.00728 -10.00558 + Alpha occ. eigenvalues -- -10.00557 -10.00552 -10.00541 -9.98966 -9.98966 + Alpha occ. eigenvalues -- -0.82795 -0.76365 -0.72060 -0.70924 -0.67032 + Alpha occ. eigenvalues -- -0.59492 -0.56528 -0.53402 -0.51553 -0.46363 + Alpha occ. eigenvalues -- -0.44625 -0.41365 -0.40271 -0.39710 -0.37822 + Alpha occ. eigenvalues -- -0.35387 -0.34850 -0.33887 -0.31250 -0.29779 + Alpha occ. eigenvalues -- -0.28751 -0.27004 -0.21230 -0.19997 -0.15689 + Alpha virt. eigenvalues -- 0.04399 0.09120 0.11237 0.18909 0.29008 + Alpha virt. eigenvalues -- 0.33877 0.33892 0.37885 0.38932 0.41782 + Alpha virt. eigenvalues -- 0.42010 0.43101 0.46747 0.48492 0.50818 + Alpha virt. eigenvalues -- 0.55385 0.57757 0.59385 0.62062 0.64333 + Alpha virt. eigenvalues -- 0.66846 0.68505 0.73979 0.82244 0.84195 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.764089 0.501505 -0.029525 -0.013123 -0.032034 -0.025390 + 2 C 0.501505 4.807304 0.511019 -0.032034 -0.013956 0.390718 + 3 C -0.029525 0.511019 4.799931 0.509405 -0.032149 -0.025601 + 4 C -0.013123 -0.032034 0.509405 4.764089 0.501505 0.001572 + 5 C -0.032034 -0.013956 -0.032149 0.501505 4.807304 0.000058 + 6 H -0.025390 0.390718 -0.025601 0.001572 0.000058 0.587038 + 7 H 0.001472 -0.025288 0.390624 -0.026214 0.001569 -0.003928 + 8 H 0.001572 0.000058 0.001515 -0.025390 0.390718 0.000002 + 9 C 0.000027 0.001087 -0.031482 0.412896 -0.027940 -0.000020 + 10 C 0.000000 -0.000010 0.000797 -0.026564 -0.007605 0.000000 + 11 H -0.000001 -0.000001 0.000027 -0.004839 -0.002522 0.000000 + 12 H -0.000001 0.000017 -0.003986 -0.025932 0.001192 -0.000001 + 13 H 0.000000 0.000000 -0.000018 0.001456 0.000067 0.000000 + 14 C 0.412896 -0.027940 0.000949 0.000027 0.001087 -0.004315 + 15 H -0.025932 0.001192 -0.000020 -0.000001 0.000017 0.000038 + 16 C -0.026564 -0.007605 0.000045 0.000000 -0.000010 -0.002531 + 17 H -0.004839 -0.002522 -0.000015 -0.000001 -0.000001 0.001237 + 18 H 0.001456 0.000067 0.000000 0.000000 0.000000 -0.000014 + 19 C 0.509405 -0.032149 -0.012061 -0.029525 0.511019 0.001515 + 20 H -0.026214 0.001569 0.000035 0.001472 -0.025288 -0.000038 + 7 8 9 10 11 12 + 1 C 0.001472 0.001572 0.000027 0.000000 -0.000001 -0.000001 + 2 C -0.025288 0.000058 0.001087 -0.000010 -0.000001 0.000017 + 3 C 0.390624 0.001515 -0.031482 0.000797 0.000027 -0.003986 + 4 C -0.026214 -0.025390 0.412896 -0.026564 -0.004839 -0.025932 + 5 C 0.001569 0.390718 -0.027940 -0.007605 -0.002522 0.001192 + 6 H -0.003928 0.000002 -0.000020 0.000000 0.000000 -0.000001 + 7 H 0.585153 -0.000038 -0.004703 0.000042 0.000001 0.001081 + 8 H -0.000038 0.587038 -0.004315 -0.002531 0.001237 0.000038 + 9 C -0.004703 -0.004315 4.800886 0.588796 -0.025299 0.386991 + 10 C 0.000042 -0.002531 0.588796 4.853158 0.385695 -0.026216 + 11 H 0.000001 0.001237 -0.025299 0.385695 0.591512 0.002047 + 12 H 0.001081 0.000038 0.386991 -0.026216 0.002047 0.593036 + 13 H -0.000003 -0.000014 -0.024199 0.393657 -0.022895 -0.004422 + 14 C -0.000018 -0.000020 0.000000 0.000000 0.000000 0.000000 + 15 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 + 16 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 + 17 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 + 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 19 C 0.000035 -0.025601 0.000949 0.000045 -0.000015 -0.000020 + 20 H 0.000003 -0.003928 -0.000018 0.000001 0.000006 0.000000 + 13 14 15 16 17 18 + 1 C 0.000000 0.412896 -0.025932 -0.026564 -0.004839 0.001456 + 2 C 0.000000 -0.027940 0.001192 -0.007605 -0.002522 0.000067 + 3 C -0.000018 0.000949 -0.000020 0.000045 -0.000015 0.000000 + 4 C 0.001456 0.000027 -0.000001 0.000000 -0.000001 0.000000 + 5 C 0.000067 0.001087 0.000017 -0.000010 -0.000001 0.000000 + 6 H 0.000000 -0.004315 0.000038 -0.002531 0.001237 -0.000014 + 7 H -0.000003 -0.000018 0.000000 0.000001 0.000006 0.000000 + 8 H -0.000014 -0.000020 -0.000001 0.000000 0.000000 0.000000 + 9 C -0.024199 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 C 0.393657 0.000000 0.000000 0.000000 0.000000 0.000000 + 11 H -0.022895 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 H -0.004422 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 H 0.573220 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 C 0.000000 4.800886 0.386991 0.588796 -0.025299 -0.024199 + 15 H 0.000000 0.386991 0.593036 -0.026216 0.002047 -0.004422 + 16 C 0.000000 0.588796 -0.026216 4.853158 0.385695 0.393657 + 17 H 0.000000 -0.025299 0.002047 0.385695 0.591512 -0.022895 + 18 H 0.000000 -0.024199 -0.004422 0.393657 -0.022895 0.573220 + 19 C 0.000000 -0.031482 -0.003986 0.000797 0.000027 -0.000018 + 20 H 0.000000 -0.004703 0.001081 0.000042 0.000001 -0.000003 + 19 20 + 1 C 0.509405 -0.026214 + 2 C -0.032149 0.001569 + 3 C -0.012061 0.000035 + 4 C -0.029525 0.001472 + 5 C 0.511019 -0.025288 + 6 H 0.001515 -0.000038 + 7 H 0.000035 0.000003 + 8 H -0.025601 -0.003928 + 9 C 0.000949 -0.000018 + 10 C 0.000045 0.000001 + 11 H -0.000015 0.000006 + 12 H -0.000020 0.000000 + 13 H 0.000000 0.000000 + 14 C -0.031482 -0.004703 + 15 H -0.003986 0.001081 + 16 C 0.000797 0.000042 + 17 H 0.000027 0.000001 + 18 H -0.000018 -0.000003 + 19 C 4.799931 0.390624 + 20 H 0.390624 0.585153 + Mulliken atomic charges: + 1 + 1 C -0.008799 + 2 C -0.073030 + 3 C -0.079490 + 4 C -0.008799 + 5 C -0.073030 + 6 H 0.079660 + 7 H 0.080205 + 8 H 0.079660 + 9 C -0.073656 + 10 C -0.159263 + 11 H 0.075047 + 12 H 0.076175 + 13 H 0.083151 + 14 C -0.073656 + 15 H 0.076175 + 16 C -0.159263 + 17 H 0.075047 + 18 H 0.083151 + 19 C -0.079490 + 20 H 0.080205 + Sum of Mulliken charges= 0.00000 + Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.008799 + 2 C 0.006631 + 3 C 0.000715 + 4 C -0.008799 + 5 C 0.006631 + 6 H 0.000000 + 7 H 0.000000 + 8 H 0.000000 + 9 C 0.002519 + 10 C -0.001065 + 11 H 0.000000 + 12 H 0.000000 + 13 H 0.000000 + 14 C 0.002519 + 15 H 0.000000 + 16 C -0.001065 + 17 H 0.000000 + 18 H 0.000000 + 19 C 0.000715 + 20 H 0.000000 + Sum of Mulliken charges= 0.00000 + Electronic spatial extent (au): = 1768.3914 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -50.3164 YY= -51.5398 ZZ= -58.4697 + XY= -0.1147 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.1256 YY= 1.9022 ZZ= -5.0277 + XY= -0.1147 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -328.6077 YYYY= -1766.6898 ZZZZ= -47.4178 XXXY= -27.2080 + XXXZ= 0.0000 YYYX= -29.1008 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -351.6600 XXZZ= -71.6128 YYZZ= -345.6033 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.8337 + N-N= 4.553069202117D+02 E-N=-1.795331114998D+03 KE= 3.762730988461D+02 + Symmetry AG KE= 1.815960476060D+02 + Symmetry BG KE= 7.824362958274D+00 + Symmetry AU KE= 4.675857341854D+00 + Symmetry BU KE= 1.821768309400D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Apr 7 14:58:46 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Apr 7 14:58:46 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Apr 7 14:58:46 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.7 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole = 1.77635684D-14 1.32116540D-13-6.01692440D-33 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.050445478 0.000000000 0.000608783 + 2 6 -0.007192219 0.000000000 0.023826828 + 3 6 -0.038640980 0.000000000 0.029672336 + 4 6 0.050445478 0.000000000 -0.000608783 + 5 6 0.007192219 0.000000000 -0.023826828 + 6 1 0.001102465 0.000000000 0.001401881 + 7 1 0.000689908 0.000000000 0.001364170 + 8 1 -0.001102465 0.000000000 -0.001401881 + 9 6 0.010354685 0.000000000 0.002832112 + 10 6 -0.019284469 0.000000000 -0.013642538 + 11 1 0.006391193 0.000000000 0.008453363 + 12 1 0.001223055 0.000000000 0.001279470 + 13 1 0.019477317 0.000000000 0.010368479 + 14 6 -0.010354685 0.000000000 -0.002832112 + 15 1 -0.001223055 0.000000000 -0.001279470 + 16 6 0.019284469 0.000000000 0.013642538 + 17 1 -0.006391193 0.000000000 -0.008453363 + 18 1 -0.019477317 0.000000000 -0.010368479 + 19 6 0.038640980 0.000000000 -0.029672336 + 20 1 -0.000689908 0.000000000 -0.001364170 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.050445478 RMS 0.015076708 + Leave Link 716 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.060659745 RMS 0.012898107 + Search for a local minimum. + Step number 1 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Second derivative matrix not updated -- first step. + Eigenvalues --- 0.00953 0.00953 0.01898 0.01946 0.01946 + Eigenvalues --- 0.01956 0.02216 0.02216 0.02216 0.02322 + Eigenvalues --- 0.02385 0.02407 0.02428 0.02844 0.02844 + Eigenvalues --- 0.02844 0.02844 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 + Eigenvalues --- 0.22990 0.24000 0.25000 0.25000 0.33293 + Eigenvalues --- 0.33293 0.33871 0.33871 0.33908 0.33908 + Eigenvalues --- 0.34129 0.34129 0.34250 0.34250 0.37230 + Eigenvalues --- 0.37230 0.42731 0.44616 0.47048 0.47458 + Eigenvalues --- 0.49618 0.51718 0.56553 0.565531000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + RFO step: Lambda=-3.47894038D-02. + Linear search not attempted -- first point. + Maximum step size ( 0.010) exceeded in Quadratic search. + -- Step size scaled by 0.033 + Iteration 1 RMS(Cart)= 0.00468275 RMS(Int)= 0.00000378 + Iteration 2 RMS(Cart)= 0.00000490 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.62967 0.03247 0.00000 0.00214 0.00214 2.63180 + R2 2.80785 0.02037 0.00000 0.00181 0.00181 2.80966 + R3 2.58171 0.06066 0.00000 0.00365 0.00365 2.58536 + R4 2.62521 0.01952 0.00000 0.00127 0.00127 2.62648 + R5 2.06910 -0.00026 0.00000 -0.00002 -0.00002 2.06908 + R6 2.58171 0.06066 0.00000 0.00365 0.00365 2.58536 + R7 2.07112 0.00136 0.00000 0.00012 0.00012 2.07124 + R8 2.62967 0.03247 0.00000 0.00214 0.00214 2.63180 + R9 2.80785 0.02037 0.00000 0.00181 0.00181 2.80966 + R10 2.06910 -0.00026 0.00000 -0.00002 -0.00002 2.06908 + R11 2.62521 0.01952 0.00000 0.00127 0.00127 2.62648 + R12 2.53777 0.00359 0.00000 0.00020 0.00020 2.53797 + R13 2.07549 0.00118 0.00000 0.00011 0.00011 2.07559 + R14 2.08541 -0.00810 0.00000 -0.00073 -0.00073 2.08468 + R15 2.02201 0.02203 0.00000 0.00180 0.00180 2.02381 + R16 2.07549 0.00118 0.00000 0.00011 0.00011 2.07559 + R17 2.53777 0.00359 0.00000 0.00020 0.00020 2.53797 + R18 2.08541 -0.00810 0.00000 -0.00073 -0.00073 2.08468 + R19 2.02201 0.02203 0.00000 0.00180 0.00180 2.02381 + R20 2.07112 0.00136 0.00000 0.00012 0.00012 2.07124 + A1 2.09248 0.01864 0.00000 0.00220 0.00220 2.09468 + A2 2.09677 -0.01184 0.00000 -0.00143 -0.00143 2.09534 + A3 2.09393 -0.00680 0.00000 -0.00077 -0.00077 2.09316 + A4 2.09894 0.00244 0.00000 0.00026 0.00026 2.09921 + A5 2.09264 0.00061 0.00000 0.00018 0.00018 2.09282 + A6 2.09160 -0.00305 0.00000 -0.00044 -0.00044 2.09116 + A7 2.08747 0.00940 0.00000 0.00117 0.00117 2.08864 + A8 2.09342 -0.00398 0.00000 -0.00046 -0.00046 2.09296 + A9 2.10230 -0.00543 0.00000 -0.00071 -0.00071 2.10159 + A10 2.09677 -0.01184 0.00000 -0.00143 -0.00143 2.09534 + A11 2.09393 -0.00680 0.00000 -0.00077 -0.00077 2.09316 + A12 2.09248 0.01864 0.00000 0.00220 0.00220 2.09468 + A13 2.09264 0.00061 0.00000 0.00018 0.00018 2.09282 + A14 2.09894 0.00244 0.00000 0.00026 0.00026 2.09921 + A15 2.09160 -0.00305 0.00000 -0.00044 -0.00044 2.09116 + A16 2.15726 0.01976 0.00000 0.00258 0.00258 2.15984 + A17 2.01608 -0.00851 0.00000 -0.00106 -0.00106 2.01503 + A18 2.10985 -0.01125 0.00000 -0.00152 -0.00152 2.10832 + A19 2.08687 0.00869 0.00000 0.00148 0.00148 2.08835 + A20 2.13526 -0.00313 0.00000 -0.00053 -0.00053 2.13473 + A21 2.06105 -0.00556 0.00000 -0.00095 -0.00095 2.06010 + A22 2.01608 -0.00851 0.00000 -0.00106 -0.00106 2.01503 + A23 2.15726 0.01976 0.00000 0.00258 0.00258 2.15984 + A24 2.10985 -0.01125 0.00000 -0.00152 -0.00152 2.10832 + A25 2.08687 0.00869 0.00000 0.00148 0.00148 2.08835 + A26 2.13526 -0.00313 0.00000 -0.00053 -0.00053 2.13473 + A27 2.06105 -0.00556 0.00000 -0.00095 -0.00095 2.06010 + A28 2.08747 0.00940 0.00000 0.00117 0.00117 2.08864 + A29 2.10230 -0.00543 0.00000 -0.00071 -0.00071 2.10159 + A30 2.09342 -0.00398 0.00000 -0.00046 -0.00046 2.09296 + D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.060660 0.000450 NO + RMS Force 0.012898 0.000300 NO + Maximum Displacement 0.018950 0.001800 NO + RMS Displacement 0.004684 0.001200 NO + Predicted change in Energy=-1.139097D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.002981 0.000000 0.001213 + 2 6 0 -0.000100 0.000000 1.393901 + 3 6 0 1.201657 0.000000 2.092135 + 4 6 0 2.384410 0.000000 1.404510 + 5 6 0 2.381529 0.000000 0.011822 + 6 1 0 -0.948049 0.000000 1.941821 + 7 1 0 1.197079 0.000000 3.188179 + 8 1 0 3.329478 0.000000 -0.536098 + 9 6 0 3.673345 0.000000 2.145620 + 10 6 0 4.876812 0.000000 1.549456 + 11 1 0 4.940337 0.000000 0.448124 + 12 1 0 3.588210 0.000000 3.240671 + 13 1 0 5.791543 0.000000 2.106417 + 14 6 0 -1.291916 0.000000 -0.739898 + 15 1 0 -1.206781 0.000000 -1.834949 + 16 6 0 -2.495383 0.000000 -0.143733 + 17 1 0 -2.558908 0.000000 0.957599 + 18 1 0 -3.410114 0.000000 -0.700694 + 19 6 0 1.179772 0.000000 -0.686413 + 20 1 0 1.184350 0.000000 -1.782457 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.392690 0.000000 + 3 C 2.413111 1.389874 0.000000 + 4 C 2.769273 2.384533 1.368113 0.000000 + 5 C 2.384533 2.753597 2.391611 1.392690 0.000000 + 6 H 2.158497 1.094908 2.154954 3.375498 3.848504 + 7 H 3.405422 2.157006 1.096054 2.142716 3.390010 + 8 H 3.375498 3.848504 3.381602 2.158497 1.094908 + 9 C 4.256038 3.749571 2.472267 1.486809 2.494371 + 10 C 5.119515 4.879392 3.715005 2.496613 2.930999 + 11 H 4.963478 5.030150 4.084177 2.728999 2.595738 + 12 H 4.836398 4.035657 2.648542 2.195592 3.446962 + 13 H 6.165094 5.835307 4.589908 3.478682 4.001940 + 14 C 1.486809 2.494371 3.773369 4.256038 3.749571 + 15 H 2.195592 3.446962 4.606795 4.836398 4.035657 + 16 C 2.496613 2.930999 4.320556 5.119515 4.879392 + 17 H 2.728999 2.595738 3.927979 4.963478 5.030150 + 18 H 3.478682 4.001940 5.391505 6.165094 5.835307 + 19 C 1.368113 2.391611 2.778634 2.413111 1.389874 + 20 H 2.142716 3.390010 3.874631 3.405422 2.157006 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 2.480924 0.000000 + 8 H 4.943411 4.291546 0.000000 + 9 C 4.625886 2.686787 2.703675 0.000000 + 10 C 5.838060 4.028132 2.596878 1.343035 0.000000 + 11 H 6.074884 4.638952 1.887739 2.118198 1.103163 + 12 H 4.718544 2.391707 3.785622 1.098356 2.126195 + 13 H 6.741601 4.720096 3.611738 2.118560 1.070952 + 14 C 2.703675 4.650257 4.625886 5.742825 6.579844 + 15 H 3.785622 5.568695 4.718544 6.297663 6.961630 + 16 C 2.596878 4.973522 5.838060 6.579844 7.564135 + 17 H 1.887739 4.368401 6.074884 6.344476 7.459237 + 18 H 3.611738 6.029060 6.741601 7.633931 8.586985 + 19 C 3.381602 3.874631 2.154954 3.773369 4.320556 + 20 H 4.291546 4.970652 2.480924 4.650257 4.973522 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.102671 0.000000 + 13 H 1.863998 2.478146 0.000000 + 14 C 6.344476 6.297663 7.633931 0.000000 + 15 H 6.557399 6.982397 8.031868 1.098356 0.000000 + 16 C 7.459237 6.961630 8.586985 1.343035 2.126195 + 17 H 7.516530 6.557399 8.429105 2.118198 3.102671 + 18 H 8.429105 8.031868 9.620310 2.118560 2.478146 + 19 C 3.927979 4.606795 5.391505 2.472267 2.648542 + 20 H 4.368401 5.568695 6.029060 2.686787 2.391707 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.103163 0.000000 + 18 H 1.070952 1.863998 0.000000 + 19 C 3.715005 4.084177 4.589908 0.000000 + 20 H 4.028132 4.638952 4.720096 1.096054 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.242481 1.363239 0.000000 + 2 6 0 1.062188 0.875975 0.000000 + 3 6 0 1.298663 -0.493635 0.000000 + 4 6 0 0.242481 -1.363239 0.000000 + 5 6 0 -1.062188 -0.875975 0.000000 + 6 1 0 1.905697 1.574054 0.000000 + 7 1 0 2.327818 -0.870695 0.000000 + 8 1 0 -1.905697 -1.574054 0.000000 + 9 6 0 0.488821 -2.829499 0.000000 + 10 6 0 -0.488821 -3.750345 0.000000 + 11 1 0 -1.543443 -3.426710 0.000000 + 12 1 0 1.545074 -3.130689 0.000000 + 13 1 0 -0.284926 -4.801709 0.000000 + 14 6 0 -0.488821 2.829499 0.000000 + 15 1 0 -1.545074 3.130689 0.000000 + 16 6 0 0.488821 3.750345 0.000000 + 17 1 0 1.543443 3.426710 0.000000 + 18 1 0 0.284926 4.801709 0.000000 + 19 6 0 -1.298663 0.493635 0.000000 + 20 1 0 -2.327818 0.870695 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6773423 0.7267454 0.6290122 + Leave Link 202 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 454.8898470338 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/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= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 159804 NUsed= 168691 NTot= 168723 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Apr 7 14:58:47 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168690 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3555743. + IEnd= 199308 IEndB= 199308 NGot= 6291456 MDV= 4437070 + LenX= 4437070 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + + Cycle 1 Pass 1 IDiag 1: + E= -382.295403371519 + DIIS: error= 2.76D-04 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.295403371519 IErMin= 1 ErrMin= 2.76D-04 + ErrMax= 2.76D-04 EMaxC= 1.00D-01 BMatC= 6.23D-06 BMatP= 6.23D-06 + IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=8.74D-05 MaxDP=9.13D-04 OVMax= 2.50D-04 + + Cycle 2 Pass 1 IDiag 1: + E= -382.295415087335 Delta-E= -0.000011715817 Rises=F Damp=F + DIIS: error= 3.91D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.295415087335 IErMin= 2 ErrMin= 3.91D-05 + ErrMax= 3.91D-05 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 6.23D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.304D-01 0.103D+01 + Coeff: -0.304D-01 0.103D+01 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.72D-05 MaxDP=2.13D-04 DE=-1.17D-05 OVMax= 1.70D-04 + + Cycle 3 Pass 1 IDiag 1: + E= -382.295415039714 Delta-E= 0.000000047621 Rises=F Damp=F + DIIS: error= 5.35D-05 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 2 EnMin= -382.295415087335 IErMin= 2 ErrMin= 3.91D-05 + ErrMax= 5.35D-05 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 1.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.367D-01 0.584D+00 0.453D+00 + Coeff: -0.367D-01 0.584D+00 0.453D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=9.75D-06 MaxDP=1.55D-04 DE= 4.76D-08 OVMax= 1.19D-04 + + Cycle 4 Pass 1 IDiag 1: + E= -382.295415273472 Delta-E= -0.000000233758 Rises=F Damp=F + DIIS: error= 1.36D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.295415273472 IErMin= 4 ErrMin= 1.36D-05 + ErrMax= 1.36D-05 EMaxC= 1.00D-01 BMatC= 7.15D-09 BMatP= 1.36D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.194D-01 0.289D+00 0.254D+00 0.477D+00 + Coeff: -0.194D-01 0.289D+00 0.254D+00 0.477D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=2.03D-06 MaxDP=4.97D-05 DE=-2.34D-07 OVMax= 3.80D-05 + + Cycle 5 Pass 1 IDiag 1: + E= -382.295415281747 Delta-E= -0.000000008275 Rises=F Damp=F + DIIS: error= 3.45D-06 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.295415281747 IErMin= 5 ErrMin= 3.45D-06 + ErrMax= 3.45D-06 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 7.15D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.353D-02 0.462D-01 0.508D-01 0.231D+00 0.675D+00 + Coeff: -0.353D-02 0.462D-01 0.508D-01 0.231D+00 0.675D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=5.57D-07 MaxDP=1.16D-05 DE=-8.28D-09 OVMax= 1.13D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -382.295415282315 Delta-E= -0.000000000569 Rises=F Damp=F + DIIS: error= 7.19D-07 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.295415282315 IErMin= 6 ErrMin= 7.19D-07 + ErrMax= 7.19D-07 EMaxC= 1.00D-01 BMatC= 3.08D-11 BMatP= 4.80D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.461D-03 0.402D-02 0.803D-02 0.747D-01 0.311D+00 0.602D+00 + Coeff: -0.461D-03 0.402D-02 0.803D-02 0.747D-01 0.311D+00 0.602D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=1.49D-07 MaxDP=1.76D-06 DE=-5.69D-10 OVMax= 2.54D-06 + + Cycle 7 Pass 1 IDiag 1: + E= -382.295415282361 Delta-E= -0.000000000046 Rises=F Damp=F + DIIS: error= 1.01D-07 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.295415282361 IErMin= 7 ErrMin= 1.01D-07 + ErrMax= 1.01D-07 EMaxC= 1.00D-01 BMatC= 7.94D-13 BMatP= 3.08D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.270D-04-0.110D-02 0.566D-04 0.150D-01 0.755D-01 0.211D+00 + Coeff-Com: 0.700D+00 + Coeff: 0.270D-04-0.110D-02 0.566D-04 0.150D-01 0.755D-01 0.211D+00 + Coeff: 0.700D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=2.30D-08 MaxDP=3.28D-07 DE=-4.56D-11 OVMax= 1.77D-07 + + Cycle 8 Pass 1 IDiag 1: + E= -382.295415282362 Delta-E= -0.000000000001 Rises=F Damp=F + DIIS: error= 3.22D-08 at cycle 8 NSaved= 8. + NSaved= 8 IEnMin= 8 EnMin= -382.295415282362 IErMin= 8 ErrMin= 3.22D-08 + ErrMax= 3.22D-08 EMaxC= 1.00D-01 BMatC= 7.34D-14 BMatP= 7.94D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.290D-04-0.659D-03-0.240D-03 0.472D-02 0.258D-01 0.812D-01 + Coeff-Com: 0.341D+00 0.548D+00 + Coeff: 0.290D-04-0.659D-03-0.240D-03 0.472D-02 0.258D-01 0.812D-01 + Coeff: 0.341D+00 0.548D+00 + Gap= 0.201 Goal= None Shift= 0.000 + RMSDP=6.43D-09 MaxDP=1.13D-07 DE=-1.36D-12 OVMax= 5.92D-08 + + SCF Done: E(RB+HF-LYP) = -382.295415282 A.U. after 8 cycles + Convg = 0.6433D-08 -V/T = 2.0161 + S**2 = 0.0000 + KE= 3.762536703764D+02 PE=-1.794491481517D+03 EE= 5.810525488246D+02 + Leave Link 502 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 2.2 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 0.7 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole =-1.15463195D-14-6.43929354D-14 4.91278221D-32 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.048794845 0.000000000 0.000509659 + 2 6 -0.006699478 0.000000000 0.022835388 + 3 6 -0.037231631 0.000000000 0.028390765 + 4 6 0.048794845 0.000000000 -0.000509659 + 5 6 0.006699478 0.000000000 -0.022835388 + 6 1 0.000891204 0.000000000 0.001344062 + 7 1 0.000687491 0.000000000 0.001339332 + 8 1 -0.000891204 0.000000000 -0.001344062 + 9 6 0.009752771 0.000000000 0.002625023 + 10 6 -0.018760610 0.000000000 -0.013236647 + 11 1 0.006118022 0.000000000 0.008015305 + 12 1 0.001162306 0.000000000 0.001264721 + 13 1 0.018679845 0.000000000 0.010019684 + 14 6 -0.009752771 0.000000000 -0.002625023 + 15 1 -0.001162306 0.000000000 -0.001264721 + 16 6 0.018760610 0.000000000 0.013236647 + 17 1 -0.006118022 0.000000000 -0.008015305 + 18 1 -0.018679845 0.000000000 -0.010019684 + 19 6 0.037231631 0.000000000 -0.028390765 + 20 1 -0.000687491 0.000000000 -0.001339332 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.048794845 RMS 0.014523274 + Leave Link 716 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.058223170 RMS 0.012305948 + Search for a local minimum. + Step number 2 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorX and points 1 2 + Trust test= 9.91D-01 RLast= 1.00D-02 DXMaxT set to 5.00D-02 + Eigenvalues --- 0.00953 0.00953 0.01897 0.01946 0.01946 + Eigenvalues --- 0.01955 0.02216 0.02216 0.02216 0.02322 + Eigenvalues --- 0.02385 0.02407 0.02428 0.02844 0.02844 + Eigenvalues --- 0.02844 0.02844 0.15895 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16122 0.21985 0.22000 0.22989 + Eigenvalues --- 0.23041 0.24281 0.25000 0.27875 0.33293 + Eigenvalues --- 0.33328 0.33848 0.33871 0.33908 0.34096 + Eigenvalues --- 0.34129 0.34187 0.34250 0.35232 0.37230 + Eigenvalues --- 0.39033 0.42739 0.44622 0.47256 0.48701 + Eigenvalues --- 0.49620 0.55743 0.56553 0.631191000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + RFO step: Lambda=-4.38708245D-03. + Quartic linear search produced a step of 2.00000. + Maximum step size ( 0.050) exceeded in Quadratic search. + -- Step size scaled by 0.396 + Iteration 1 RMS(Cart)= 0.01239009 RMS(Int)= 0.00008013 + Iteration 2 RMS(Cart)= 0.00009126 RMS(Int)= 0.00000000 + Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.63180 0.03106 0.00427 0.00763 0.01190 2.64371 + R2 2.80966 0.01902 0.00362 -0.00042 0.00321 2.81287 + R3 2.58536 0.05822 0.00731 0.01597 0.02327 2.60863 + R4 2.62648 0.01858 0.00255 0.00441 0.00695 2.63344 + R5 2.06908 -0.00010 -0.00005 0.00049 0.00044 2.06952 + R6 2.58536 0.05822 0.00731 0.01597 0.02327 2.60863 + R7 2.07124 0.00134 0.00024 0.00021 0.00045 2.07169 + R8 2.63180 0.03106 0.00427 0.00763 0.01190 2.64371 + R9 2.80966 0.01902 0.00362 -0.00042 0.00321 2.81287 + R10 2.06908 -0.00010 -0.00005 0.00049 0.00044 2.06952 + R11 2.62648 0.01858 0.00255 0.00441 0.00695 2.63344 + R12 2.53797 0.00328 0.00040 0.00066 0.00105 2.53902 + R13 2.07559 0.00117 0.00021 0.00021 0.00042 2.07601 + R14 2.08468 -0.00765 -0.00146 0.00001 -0.00146 2.08322 + R15 2.02381 0.02117 0.00360 0.00314 0.00674 2.03055 + R16 2.07559 0.00117 0.00021 0.00021 0.00042 2.07601 + R17 2.53797 0.00328 0.00040 0.00066 0.00105 2.53902 + R18 2.08468 -0.00765 -0.00146 0.00001 -0.00146 2.08322 + R19 2.02381 0.02117 0.00360 0.00314 0.00674 2.03055 + R20 2.07124 0.00134 0.00024 0.00021 0.00045 2.07169 + A1 2.09468 0.01754 0.00440 -0.00843 -0.00403 2.09065 + A2 2.09534 -0.01126 -0.00287 0.00546 0.00259 2.09793 + A3 2.09316 -0.00628 -0.00154 0.00298 0.00144 2.09460 + A4 2.09921 0.00233 0.00052 -0.00035 0.00017 2.09938 + A5 2.09282 0.00050 0.00036 -0.00377 -0.00341 2.08941 + A6 2.09116 -0.00283 -0.00089 0.00413 0.00324 2.09440 + A7 2.08864 0.00894 0.00234 -0.00510 -0.00276 2.08588 + A8 2.09296 -0.00375 -0.00092 0.00142 0.00049 2.09345 + A9 2.10159 -0.00519 -0.00142 0.00369 0.00227 2.10386 + A10 2.09534 -0.01126 -0.00287 0.00546 0.00259 2.09793 + A11 2.09316 -0.00628 -0.00154 0.00298 0.00144 2.09460 + A12 2.09468 0.01754 0.00440 -0.00843 -0.00403 2.09065 + A13 2.09282 0.00050 0.00036 -0.00377 -0.00341 2.08941 + A14 2.09921 0.00233 0.00052 -0.00035 0.00017 2.09938 + A15 2.09116 -0.00283 -0.00089 0.00413 0.00324 2.09440 + A16 2.15984 0.01849 0.00516 -0.01486 -0.00970 2.15013 + A17 2.01503 -0.00794 -0.00211 0.00489 0.00278 2.01781 + A18 2.10832 -0.01055 -0.00305 0.00997 0.00692 2.11525 + A19 2.08835 0.00835 0.00297 -0.01571 -0.01274 2.07561 + A20 2.13473 -0.00300 -0.00107 0.00567 0.00460 2.13933 + A21 2.06010 -0.00535 -0.00190 0.01003 0.00814 2.06824 + A22 2.01503 -0.00794 -0.00211 0.00489 0.00278 2.01781 + A23 2.15984 0.01849 0.00516 -0.01486 -0.00970 2.15013 + A24 2.10832 -0.01055 -0.00305 0.00997 0.00692 2.11525 + A25 2.08835 0.00835 0.00297 -0.01571 -0.01274 2.07561 + A26 2.13473 -0.00300 -0.00107 0.00567 0.00460 2.13933 + A27 2.06010 -0.00535 -0.00190 0.01003 0.00814 2.06824 + A28 2.08864 0.00894 0.00234 -0.00510 -0.00276 2.08588 + A29 2.10159 -0.00519 -0.00142 0.00369 0.00227 2.10386 + A30 2.09296 -0.00375 -0.00092 0.00142 0.00049 2.09345 + D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.058223 0.000450 NO + RMS Force 0.012306 0.000300 NO + Maximum Displacement 0.047787 0.001800 NO + RMS Displacement 0.012416 0.001200 NO + Predicted change in Energy=-2.504534D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.005503 0.000000 -0.004174 + 2 6 0 -0.009441 0.000000 1.394810 + 3 6 0 1.191944 0.000000 2.100975 + 4 6 0 2.386931 0.000000 1.409896 + 5 6 0 2.390870 0.000000 0.010912 + 6 1 0 -0.962107 0.000000 1.934962 + 7 1 0 1.182365 0.000000 3.197225 + 8 1 0 3.343536 0.000000 -0.529240 + 9 6 0 3.676705 0.000000 2.152954 + 10 6 0 4.875344 0.000000 1.545908 + 11 1 0 4.915049 0.000000 0.444233 + 12 1 0 3.593663 0.000000 3.248387 + 13 1 0 5.800558 0.000000 2.092325 + 14 6 0 -1.295276 0.000000 -0.747231 + 15 1 0 -1.212234 0.000000 -1.842664 + 16 6 0 -2.493915 0.000000 -0.140186 + 17 1 0 -2.533620 0.000000 0.961489 + 18 1 0 -3.419129 0.000000 -0.686602 + 19 6 0 1.189485 0.000000 -0.695253 + 20 1 0 1.199064 0.000000 -1.791502 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.398990 0.000000 + 3 C 2.421886 1.393555 0.000000 + 4 C 2.779089 2.396420 1.380430 0.000000 + 5 C 2.396420 2.770680 2.409520 1.398990 0.000000 + 6 H 2.162254 1.095143 2.160439 3.389949 3.865802 + 7 H 3.414672 2.160810 1.096292 2.155348 3.407796 + 8 H 3.389949 3.865802 3.398144 2.162254 1.095143 + 9 C 4.267534 3.763303 2.485305 1.488506 2.498342 + 10 C 5.121076 4.887121 3.724988 2.492127 2.920415 + 11 H 4.940940 5.015396 4.075083 2.706267 2.561102 + 12 H 4.851097 4.051926 2.661731 2.199147 3.453687 + 13 H 6.172977 5.851719 4.608622 3.481171 3.994778 + 14 C 1.488506 2.498342 3.781341 4.267534 3.763303 + 15 H 2.199147 3.453687 4.618697 4.851097 4.051926 + 16 C 2.492127 2.920415 4.313741 5.121076 4.887121 + 17 H 2.706267 2.561102 3.895927 4.940940 5.015396 + 18 H 3.481171 3.994778 5.388189 6.172977 5.851719 + 19 C 1.380430 2.409520 2.796229 2.421886 1.393555 + 20 H 2.155348 3.407796 3.892484 3.414672 2.160810 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 2.488386 0.000000 + 8 H 4.960933 4.307807 0.000000 + 9 C 4.643931 2.704114 2.702807 0.000000 + 10 C 5.850402 4.045361 2.579278 1.343592 0.000000 + 11 H 6.063269 4.638092 1.848594 2.110266 1.102390 + 12 H 4.741322 2.411841 3.785899 1.098576 2.130995 + 13 H 6.764496 4.748528 3.592987 2.124718 1.074519 + 14 C 2.702807 4.658051 4.643931 5.756011 6.582935 + 15 H 3.785899 5.579838 4.741322 6.314007 6.967140 + 16 C 2.579278 4.965213 5.850402 6.582935 7.559689 + 17 H 1.848594 4.336710 6.063269 6.323584 7.431977 + 18 H 3.592987 6.021450 6.764496 7.642901 8.589667 + 19 C 3.398144 3.892484 2.160439 3.781341 4.313741 + 20 H 4.307807 4.988755 2.488386 4.658051 4.965213 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.099893 0.000000 + 13 H 1.870918 2.491358 0.000000 + 14 C 6.323584 6.314007 7.642901 0.000000 + 15 H 6.540145 7.001104 8.041355 1.098576 0.000000 + 16 C 7.431977 6.967140 8.589667 1.343592 2.130995 + 17 H 7.466607 6.540145 8.410547 2.110266 3.099893 + 18 H 8.410547 8.041355 9.629386 2.124718 2.491358 + 19 C 3.895927 4.618697 5.388189 2.485305 2.661731 + 20 H 4.336710 5.579838 6.021450 2.704114 2.411841 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.102390 0.000000 + 18 H 1.074519 1.870918 0.000000 + 19 C 3.724988 4.075083 4.608622 0.000000 + 20 H 4.045361 4.638092 4.748528 1.096292 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.246053 1.367586 0.000000 + 2 6 0 1.066679 0.883947 0.000000 + 3 6 0 1.310116 -0.488180 0.000000 + 4 6 0 0.246053 -1.367586 0.000000 + 5 6 0 -1.066679 -0.883947 0.000000 + 6 1 0 1.904857 1.588784 0.000000 + 7 1 0 2.341040 -0.861075 0.000000 + 8 1 0 -1.904857 -1.588784 0.000000 + 9 6 0 0.493282 -2.835417 0.000000 + 10 6 0 -0.493282 -3.747519 0.000000 + 11 1 0 -1.539786 -3.400972 0.000000 + 12 1 0 1.549031 -3.139166 0.000000 + 13 1 0 -0.303385 -4.805125 0.000000 + 14 6 0 -0.493282 2.835417 0.000000 + 15 1 0 -1.549031 3.139166 0.000000 + 16 6 0 0.493282 3.747519 0.000000 + 17 1 0 1.539786 3.400972 0.000000 + 18 1 0 0.303385 4.805125 0.000000 + 19 6 0 -1.310116 0.488180 0.000000 + 20 1 0 -2.341040 0.861075 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6206858 0.7260311 0.6274433 + Leave Link 202 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 453.8137094321 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Apr 7 14:58:50 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/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= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 159804 NUsed= 168691 NTot= 168723 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Apr 7 14:58:51 2024, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Apr 7 14:58:51 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 + HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -382.324738196263 + Leave Link 401 at Sun Apr 7 14:58:51 2024, MaxMem= 6291456 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168690 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3555743. + IEnd= 199308 IEndB= 199308 NGot= 6291456 MDV= 4437070 + LenX= 4437070 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.297562494412 + DIIS: error= 1.20D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.297562494412 IErMin= 1 ErrMin= 1.20D-03 + ErrMax= 1.20D-03 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 1.01D-04 + IDIUse=3 WtCom= 9.88D-01 WtEn= 1.20D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.198 Goal= None Shift= 0.000 + GapD= 0.198 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. + RMSDP=3.38D-04 MaxDP=3.84D-03 OVMax= 1.22D-03 + + Cycle 2 Pass 0 IDiag 1: + E= -382.297736640020 Delta-E= -0.000174145608 Rises=F Damp=F + DIIS: error= 2.04D-04 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.297736640020 IErMin= 2 ErrMin= 2.04D-04 + ErrMax= 2.04D-04 EMaxC= 1.00D-01 BMatC= 3.38D-06 BMatP= 1.01D-04 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03 + Coeff-Com: 0.102D-02 0.999D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.101D-02 0.999D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=8.10D-05 MaxDP=1.08D-03 DE=-1.74D-04 OVMax= 6.39D-04 + + Cycle 3 Pass 0 IDiag 1: + E= -382.297736994451 Delta-E= -0.000000354432 Rises=F Damp=F + DIIS: error= 2.19D-04 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.297736994451 IErMin= 2 ErrMin= 2.04D-04 + ErrMax= 2.19D-04 EMaxC= 1.00D-01 BMatC= 3.57D-06 BMatP= 3.38D-06 + IDIUse=3 WtCom= 9.98D-01 WtEn= 2.19D-03 + Coeff-Com: -0.302D-01 0.524D+00 0.507D+00 + Coeff-En: 0.000D+00 0.478D+00 0.522D+00 + Coeff: -0.302D-01 0.524D+00 0.507D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=4.04D-05 MaxDP=6.56D-04 DE=-3.54D-07 OVMax= 4.04D-04 + + Cycle 4 Pass 0 IDiag 1: + E= -382.297741254207 Delta-E= -0.000004259756 Rises=F Damp=F + DIIS: error= 2.28D-05 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.297741254207 IErMin= 4 ErrMin= 2.28D-05 + ErrMax= 2.28D-05 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 3.38D-06 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.115D-01 0.176D+00 0.194D+00 0.642D+00 + Coeff: -0.115D-01 0.176D+00 0.194D+00 0.642D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=5.94D-06 MaxDP=8.03D-05 DE=-4.26D-06 OVMax= 8.27D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 5 Pass 1 IDiag 1: + E= -382.297745550330 Delta-E= -0.000004296123 Rises=F Damp=F + DIIS: error= 8.43D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.297745550330 IErMin= 1 ErrMin= 8.43D-06 + ErrMax= 8.43D-06 EMaxC= 1.00D-01 BMatC= 4.87D-09 BMatP= 4.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=5.94D-06 MaxDP=8.03D-05 DE=-4.30D-06 OVMax= 6.15D-05 + + Cycle 6 Pass 1 IDiag 1: + E= -382.297745546979 Delta-E= 0.000000003351 Rises=F Damp=F + DIIS: error= 1.32D-05 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -382.297745550330 IErMin= 1 ErrMin= 8.43D-06 + ErrMax= 1.32D-05 EMaxC= 1.00D-01 BMatC= 7.58D-09 BMatP= 4.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.559D+00 0.441D+00 + Coeff: 0.559D+00 0.441D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=2.16D-06 MaxDP=4.55D-05 DE= 3.35D-09 OVMax= 4.46D-05 + + Cycle 7 Pass 1 IDiag 1: + E= -382.297745556759 Delta-E= -0.000000009779 Rises=F Damp=F + DIIS: error= 3.20D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.297745556759 IErMin= 3 ErrMin= 3.20D-06 + ErrMax= 3.20D-06 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 4.87D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.234D+00 0.242D+00 0.525D+00 + Coeff: 0.234D+00 0.242D+00 0.525D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=4.69D-07 MaxDP=1.07D-05 DE=-9.78D-09 OVMax= 6.88D-06 + + Cycle 8 Pass 1 IDiag 1: + E= -382.297745557191 Delta-E= -0.000000000432 Rises=F Damp=F + DIIS: error= 7.19D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.297745557191 IErMin= 4 ErrMin= 7.19D-07 + ErrMax= 7.19D-07 EMaxC= 1.00D-01 BMatC= 3.50D-11 BMatP= 3.91D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.646D-02 0.408D-01 0.253D+00 0.700D+00 + Coeff: 0.646D-02 0.408D-01 0.253D+00 0.700D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=1.39D-07 MaxDP=2.26D-06 DE=-4.32D-10 OVMax= 1.68D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.297745557229 Delta-E= -0.000000000037 Rises=F Damp=F + DIIS: error= 2.40D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.297745557229 IErMin= 5 ErrMin= 2.40D-07 + ErrMax= 2.40D-07 EMaxC= 1.00D-01 BMatC= 3.56D-12 BMatP= 3.50D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.825D-02 0.102D-01 0.102D+00 0.371D+00 0.525D+00 + Coeff: -0.825D-02 0.102D-01 0.102D+00 0.371D+00 0.525D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=4.43D-08 MaxDP=5.78D-07 DE=-3.73D-11 OVMax= 5.59D-07 + + Cycle 10 Pass 1 IDiag 1: + E= -382.297745557232 Delta-E= -0.000000000003 Rises=F Damp=F + DIIS: error= 9.69D-09 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.297745557232 IErMin= 6 ErrMin= 9.69D-09 + ErrMax= 9.69D-09 EMaxC= 1.00D-01 BMatC= 1.06D-14 BMatP= 3.56D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.983D-03 0.790D-03 0.482D-02 0.239D-01 0.663D-01 0.905D+00 + Coeff: -0.983D-03 0.790D-03 0.482D-02 0.239D-01 0.663D-01 0.905D+00 + Gap= 0.198 Goal= None Shift= 0.000 + RMSDP=2.44D-09 MaxDP=2.74D-08 DE=-2.96D-12 OVMax= 7.51D-09 + + SCF Done: E(RB+HF-LYP) = -382.297745557 A.U. after 10 cycles + Convg = 0.2437D-08 -V/T = 2.0163 + S**2 = 0.0000 + KE= 3.761738643477D+02 PE=-1.792338132680D+03 EE= 5.800528133429D+02 + Leave Link 502 at Sun Apr 7 14:58:53 2024, MaxMem= 6291456 cpu: 2.2 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Apr 7 14:58:53 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Apr 7 14:58:53 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.7 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole =-7.99360578D-15-7.10542736D-15-1.76472517D-32 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.037838654 0.000000000 -0.001207869 + 2 6 -0.001661072 0.000000000 0.017521503 + 3 6 -0.028876094 0.000000000 0.018289378 + 4 6 0.037838654 0.000000000 0.001207869 + 5 6 0.001661072 0.000000000 -0.017521503 + 6 1 0.001605096 0.000000000 0.001755468 + 7 1 0.001127264 0.000000000 0.001219225 + 8 1 -0.001605096 0.000000000 -0.001755468 + 9 6 0.008562547 0.000000000 0.001761204 + 10 6 -0.017409816 0.000000000 -0.010135851 + 11 1 0.008007155 0.000000000 0.007734835 + 12 1 0.001348300 0.000000000 0.001031250 + 13 1 0.015994014 0.000000000 0.007898639 + 14 6 -0.008562547 0.000000000 -0.001761204 + 15 1 -0.001348300 0.000000000 -0.001031250 + 16 6 0.017409816 0.000000000 0.010135851 + 17 1 -0.008007155 0.000000000 -0.007734835 + 18 1 -0.015994014 0.000000000 -0.007898639 + 19 6 0.028876094 0.000000000 -0.018289378 + 20 1 -0.001127264 0.000000000 -0.001219225 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.037838654 RMS 0.011324026 + Leave Link 716 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.042888419 RMS 0.010611172 + Search for a local minimum. + Step number 3 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorX and points 1 2 3 + Trust test= 9.30D-01 RLast= 5.00D-02 DXMaxT set to 7.07D-02 + Maximum step size ( 0.071) exceeded in linear search. + -- Step size scaled by 0.980 + Quartic linear search produced a step of 1.41359. + Iteration 1 RMS(Cart)= 0.01751228 RMS(Int)= 0.00016031 + Iteration 2 RMS(Cart)= 0.00018287 RMS(Int)= 0.00000001 + Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.64371 0.02410 0.01683 0.00000 0.01683 2.66053 + R2 2.81287 0.01844 0.00453 0.00000 0.00453 2.81740 + R3 2.60863 0.04289 0.03290 0.00000 0.03290 2.64153 + R4 2.63344 0.01395 0.00983 0.00000 0.00983 2.64327 + R5 2.06952 -0.00053 0.00063 0.00000 0.00063 2.07015 + R6 2.60863 0.04289 0.03290 0.00000 0.03290 2.64153 + R7 2.07169 0.00121 0.00064 0.00000 0.00064 2.07233 + R8 2.64371 0.02410 0.01683 0.00000 0.01683 2.66053 + R9 2.81287 0.01844 0.00453 0.00000 0.00453 2.81740 + R10 2.06952 -0.00053 0.00063 0.00000 0.00063 2.07015 + R11 2.63344 0.01395 0.00983 0.00000 0.00983 2.64327 + R12 2.53902 0.00340 0.00149 0.00000 0.00149 2.54051 + R13 2.07601 0.00093 0.00059 0.00000 0.00059 2.07660 + R14 2.08322 -0.00744 -0.00206 0.00000 -0.00206 2.08115 + R15 2.03055 0.01779 0.00953 0.00000 0.00953 2.04008 + R16 2.07601 0.00093 0.00059 0.00000 0.00059 2.07660 + R17 2.53902 0.00340 0.00149 0.00000 0.00149 2.54051 + R18 2.08322 -0.00744 -0.00206 0.00000 -0.00206 2.08115 + R19 2.03055 0.01779 0.00953 0.00000 0.00953 2.04008 + R20 2.07169 0.00121 0.00064 0.00000 0.00064 2.07233 + A1 2.09065 0.02064 -0.00570 0.00000 -0.00570 2.08495 + A2 2.09793 -0.01268 0.00366 0.00000 0.00366 2.10160 + A3 2.09460 -0.00797 0.00203 0.00000 0.00203 2.09663 + A4 2.09938 0.00290 0.00024 0.00000 0.00024 2.09962 + A5 2.08941 0.00095 -0.00482 0.00000 -0.00482 2.08458 + A6 2.09440 -0.00385 0.00458 0.00000 0.00458 2.09899 + A7 2.08588 0.00978 -0.00391 0.00000 -0.00391 2.08197 + A8 2.09345 -0.00371 0.00070 0.00000 0.00070 2.09415 + A9 2.10386 -0.00607 0.00321 0.00000 0.00321 2.10706 + A10 2.09793 -0.01268 0.00366 0.00000 0.00366 2.10160 + A11 2.09460 -0.00797 0.00203 0.00000 0.00203 2.09663 + A12 2.09065 0.02064 -0.00570 0.00000 -0.00570 2.08495 + A13 2.08941 0.00095 -0.00482 0.00000 -0.00482 2.08458 + A14 2.09938 0.00290 0.00024 0.00000 0.00024 2.09962 + A15 2.09440 -0.00385 0.00458 0.00000 0.00458 2.09899 + A16 2.15013 0.02205 -0.01372 0.00000 -0.01372 2.13641 + A17 2.01781 -0.00955 0.00393 0.00000 0.00393 2.02174 + A18 2.11525 -0.01250 0.00979 0.00000 0.00979 2.12504 + A19 2.07561 0.01060 -0.01801 0.00000 -0.01801 2.05760 + A20 2.13933 -0.00394 0.00651 0.00000 0.00651 2.14584 + A21 2.06824 -0.00665 0.01150 0.00000 0.01150 2.07974 + A22 2.01781 -0.00955 0.00393 0.00000 0.00393 2.02174 + A23 2.15013 0.02205 -0.01372 0.00000 -0.01372 2.13641 + A24 2.11525 -0.01250 0.00979 0.00000 0.00979 2.12504 + A25 2.07561 0.01060 -0.01801 0.00000 -0.01801 2.05760 + A26 2.13933 -0.00394 0.00651 0.00000 0.00651 2.14584 + A27 2.06824 -0.00665 0.01150 0.00000 0.01150 2.07974 + A28 2.08588 0.00978 -0.00391 0.00000 -0.00391 2.08197 + A29 2.10386 -0.00607 0.00321 0.00000 0.00321 2.10706 + A30 2.09345 -0.00371 0.00070 0.00000 0.00070 2.09415 + D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.042888 0.000450 NO + RMS Force 0.010611 0.000300 NO + Maximum Displacement 0.067995 0.001800 NO + RMS Displacement 0.017565 0.001200 NO + Predicted change in Energy=-1.180981D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.009032 0.000000 -0.011748 + 2 6 0 -0.022635 0.000000 1.396080 + 3 6 0 1.178180 0.000000 2.113411 + 4 6 0 2.390461 0.000000 1.417471 + 5 6 0 2.404064 0.000000 0.009643 + 6 1 0 -0.981831 0.000000 1.925237 + 7 1 0 1.161590 0.000000 3.209913 + 8 1 0 3.363260 0.000000 -0.519514 + 9 6 0 3.681457 0.000000 2.163210 + 10 6 0 4.873069 0.000000 1.540782 + 11 1 0 4.879067 0.000000 0.439500 + 12 1 0 3.601439 0.000000 3.259181 + 13 1 0 5.812929 0.000000 2.071931 + 14 6 0 -1.300028 0.000000 -0.757487 + 15 1 0 -1.220010 0.000000 -1.853459 + 16 6 0 -2.491640 0.000000 -0.135059 + 17 1 0 -2.497638 0.000000 0.966223 + 18 1 0 -3.431500 0.000000 -0.666208 + 19 6 0 1.203249 0.000000 -0.707688 + 20 1 0 1.219839 0.000000 -1.804191 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.407894 0.000000 + 3 C 2.434291 1.398757 0.000000 + 4 C 2.792889 2.413191 1.397840 0.000000 + 5 C 2.413191 2.794830 2.434878 1.407894 0.000000 + 6 H 2.167544 1.095474 2.168192 3.410304 3.890217 + 7 H 3.427748 2.166190 1.096628 2.173240 3.432998 + 8 H 3.410304 3.890217 3.421529 2.167544 1.095474 + 9 C 4.283707 3.782695 2.503771 1.490905 2.503914 + 10 C 5.123013 4.897842 3.738998 2.485669 2.905232 + 11 H 4.908883 4.994170 4.061840 2.673872 2.512054 + 12 H 4.871805 4.074931 2.680480 2.204170 3.463121 + 13 H 6.183603 5.874571 4.634934 3.484481 3.984142 + 14 C 1.490905 2.503914 3.792568 4.283707 3.782695 + 15 H 2.204170 3.463121 4.635447 4.871805 4.074931 + 16 C 2.485669 2.905232 4.303859 5.123013 4.897842 + 17 H 2.673872 2.512054 3.850673 4.908883 4.994170 + 18 H 3.484481 3.984142 5.382883 6.183603 5.874571 + 19 C 1.397840 2.434878 2.821210 2.434291 1.398757 + 20 H 2.173240 3.432998 3.917823 3.427748 2.166190 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 2.498929 0.000000 + 8 H 4.985641 4.330817 0.000000 + 9 C 4.669356 2.728611 2.701529 0.000000 + 10 C 5.867509 4.069530 2.554280 1.344380 0.000000 + 11 H 6.046283 4.636252 1.793705 2.098916 1.101299 + 12 H 4.773445 2.440347 3.786194 1.098888 2.137741 + 13 H 6.796343 4.788523 3.566015 2.133426 1.079562 + 14 C 2.701529 4.669029 4.669356 5.774570 6.587045 + 15 H 3.786194 5.595512 4.773445 6.337034 6.974704 + 16 C 2.554280 4.953275 5.867509 6.587045 7.552972 + 17 H 1.793705 4.292330 6.046283 6.293965 7.393067 + 18 H 3.566015 6.010057 6.796343 7.655048 8.592827 + 19 C 3.421529 3.917823 2.168192 3.792568 4.303859 + 20 H 4.330817 5.014442 2.498929 4.669029 4.953275 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.095632 0.000000 + 13 H 1.880672 2.510030 0.000000 + 14 C 6.293965 6.337034 7.655048 0.000000 + 15 H 6.515858 7.027479 8.054248 1.098888 0.000000 + 16 C 7.393067 6.974704 8.592827 1.344380 2.137741 + 17 H 7.395486 6.515858 8.383800 2.098916 3.095632 + 18 H 8.383800 8.054248 9.641414 2.133426 2.510030 + 19 C 3.850673 4.635447 5.382883 2.503771 2.680480 + 20 H 4.292330 5.595512 6.010057 2.728611 2.440347 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.101299 0.000000 + 18 H 1.079562 1.880672 0.000000 + 19 C 3.738998 4.061840 4.634934 0.000000 + 20 H 4.069530 4.636252 4.788523 1.096628 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.001788 1.396444 0.000000 + 2 6 0 1.217367 0.686139 0.000000 + 3 6 0 1.217367 -0.712618 0.000000 + 4 6 0 -0.001788 -1.396444 0.000000 + 5 6 0 -1.217367 -0.686139 0.000000 + 6 1 0 2.163550 1.238227 0.000000 + 7 1 0 2.167209 -1.260699 0.000000 + 8 1 0 -2.163550 -1.238227 0.000000 + 9 6 0 -0.023647 -2.887188 0.000000 + 10 6 0 -1.169094 -3.590970 0.000000 + 11 1 0 -2.117607 -3.031344 0.000000 + 12 1 0 0.958266 -3.380546 0.000000 + 13 1 0 -1.195101 -4.670219 0.000000 + 14 6 0 0.023647 2.887188 0.000000 + 15 1 0 -0.958266 3.380546 0.000000 + 16 6 0 1.169094 3.590970 0.000000 + 17 1 0 2.117607 3.031344 0.000000 + 18 1 0 1.195101 4.670219 0.000000 + 19 6 0 -1.217367 0.712618 0.000000 + 20 1 0 -2.167209 1.260699 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.5426053 0.7250636 0.6252629 + Leave Link 202 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 452.3264025032 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/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= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 160096 NUsed= 168983 NTot= 169015 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 + HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -382.334593945612 + Leave Link 401 at Sun Apr 7 14:58:54 2024, MaxMem= 6291456 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168982 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3556035. + IEnd= 199600 IEndB= 199600 NGot= 6291456 MDV= 4436778 + LenX= 4436778 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.222585515634 + DIIS: error= 2.23D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.222585515634 IErMin= 1 ErrMin= 2.23D-02 + ErrMax= 2.23D-02 EMaxC= 1.00D-01 BMatC= 3.85D-02 BMatP= 3.85D-02 + IDIUse=3 WtCom= 7.77D-01 WtEn= 2.23D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=9.56D-03 MaxDP=7.26D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 0 IDiag 1: + E= -382.215704707275 Delta-E= 0.006880808359 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 2.06D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -382.222585515634 IErMin= 2 ErrMin= 2.06D-02 + ErrMax= 2.06D-02 EMaxC= 1.00D+00 BMatC= 5.71D-02 BMatP= 3.85D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.598D+00 0.402D+00 + Coeff: 0.598D+00 0.402D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=7.08D-03 MaxDP=5.37D-02 DE= 6.88D-03 OVMax= 7.55D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -382.294587346207 Delta-E= -0.078882638932 Rises=F Damp=F + DIIS: error= 5.25D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.294587346207 IErMin= 3 ErrMin= 5.25D-03 + ErrMax= 5.25D-03 EMaxC= 1.00D+00 BMatC= 3.08D-03 BMatP= 3.85D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.309D-01 0.187D+00 0.844D+00 + Coeff: -0.309D-01 0.187D+00 0.844D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=1.54D-03 MaxDP=1.86D-02 DE=-7.89D-02 OVMax= 1.20D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -382.298643563930 Delta-E= -0.004056217723 Rises=F Damp=F + DIIS: error= 2.58D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.298643563930 IErMin= 4 ErrMin= 2.58D-03 + ErrMax= 2.58D-03 EMaxC= 1.00D+00 BMatC= 2.90D-04 BMatP= 3.08D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.187D-01 0.949D-01 0.455D+00 0.469D+00 + Coeff: -0.187D-01 0.949D-01 0.455D+00 0.469D+00 + Gap= 0.194 Goal= None Shift= 0.000 + RMSDP=4.55D-04 MaxDP=1.14D-02 DE=-4.06D-03 OVMax= 8.97D-03 + + Cycle 5 Pass 0 IDiag 1: + E= -382.298963724413 Delta-E= -0.000320160483 Rises=F Damp=F + DIIS: error= 9.59D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.298963724413 IErMin= 5 ErrMin= 9.59D-04 + ErrMax= 9.59D-04 EMaxC= 1.00D+00 BMatC= 3.51D-05 BMatP= 2.90D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.101D-02 0.113D-02 0.181D-01 0.263D+00 0.719D+00 + Coeff: -0.101D-02 0.113D-02 0.181D-01 0.263D+00 0.719D+00 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=1.24D-04 MaxDP=3.09D-03 DE=-3.20D-04 OVMax= 2.70D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -382.299008017858 Delta-E= -0.000044293445 Rises=F Damp=F + DIIS: error= 1.12D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.299008017858 IErMin= 6 ErrMin= 1.12D-04 + ErrMax= 1.12D-04 EMaxC= 1.00D+00 BMatC= 5.16D-07 BMatP= 3.51D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.389D-03-0.113D-03 0.626D-02 0.137D+00 0.383D+00 0.474D+00 + Coeff: -0.389D-03-0.113D-03 0.626D-02 0.137D+00 0.383D+00 0.474D+00 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=1.63D-05 MaxDP=2.98D-04 DE=-4.43D-05 OVMax= 1.58D-04 + + Cycle 7 Pass 0 IDiag 1: + E= -382.299008652836 Delta-E= -0.000000634978 Rises=F Damp=F + DIIS: error= 1.14D-05 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.299008652836 IErMin= 7 ErrMin= 1.14D-05 + ErrMax= 1.14D-05 EMaxC= 1.00D+00 BMatC= 6.74D-09 BMatP= 5.16D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.372D-04-0.855D-04 0.474D-03 0.185D-01 0.492D-01 0.131D+00 + Coeff-Com: 0.801D+00 + Coeff: -0.372D-04-0.855D-04 0.474D-03 0.185D-01 0.492D-01 0.131D+00 + Coeff: 0.801D+00 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=2.04D-06 MaxDP=2.68D-05 DE=-6.35D-07 OVMax= 1.94D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -382.298978927376 Delta-E= 0.000029725460 Rises=F Damp=F + DIIS: error= 1.00D-05 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.298978927376 IErMin= 1 ErrMin= 1.00D-05 + ErrMax= 1.00D-05 EMaxC= 1.00D+00 BMatC= 3.01D-09 BMatP= 3.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=2.04D-06 MaxDP=2.68D-05 DE= 2.97D-05 OVMax= 1.02D-05 + + Cycle 9 Pass 1 IDiag 1: + E= -382.298978932232 Delta-E= -0.000000004856 Rises=F Damp=F + DIIS: error= 2.97D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.298978932232 IErMin= 2 ErrMin= 2.97D-06 + ErrMax= 2.97D-06 EMaxC= 1.00D+00 BMatC= 6.26D-10 BMatP= 3.01D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.248D+00 0.752D+00 + Coeff: 0.248D+00 0.752D+00 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=9.97D-07 MaxDP=1.19D-05 DE=-4.86D-09 OVMax= 1.79D-05 + + Cycle 10 Pass 1 IDiag 1: + E= -382.298978932784 Delta-E= -0.000000000552 Rises=F Damp=F + DIIS: error= 2.37D-06 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.298978932784 IErMin= 3 ErrMin= 2.37D-06 + ErrMax= 2.37D-06 EMaxC= 1.00D+00 BMatC= 2.73D-10 BMatP= 6.26D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.391D-02 0.392D+00 0.604D+00 + Coeff: 0.391D-02 0.392D+00 0.604D+00 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=4.46D-07 MaxDP=8.77D-06 DE=-5.52D-10 OVMax= 8.54D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -382.298978933104 Delta-E= -0.000000000320 Rises=F Damp=F + DIIS: error= 1.08D-06 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.298978933104 IErMin= 4 ErrMin= 1.08D-06 + ErrMax= 1.08D-06 EMaxC= 1.00D+00 BMatC= 4.43D-11 BMatP= 2.73D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.138D-01 0.203D+00 0.377D+00 0.434D+00 + Coeff: -0.138D-01 0.203D+00 0.377D+00 0.434D+00 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=1.37D-07 MaxDP=3.18D-06 DE=-3.20D-10 OVMax= 2.16D-06 + + Cycle 12 Pass 1 IDiag 1: + E= -382.298978933159 Delta-E= -0.000000000055 Rises=F Damp=F + DIIS: error= 1.09D-07 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.298978933159 IErMin= 5 ErrMin= 1.09D-07 + ErrMax= 1.09D-07 EMaxC= 1.00D+00 BMatC= 7.85D-13 BMatP= 4.43D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.717D-02 0.936D-01 0.176D+00 0.231D+00 0.506D+00 + Coeff: -0.717D-02 0.936D-01 0.176D+00 0.231D+00 0.506D+00 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=2.13D-08 MaxDP=3.67D-07 DE=-5.51D-11 OVMax= 2.85D-07 + + Cycle 13 Pass 1 IDiag 1: + E= -382.298978933158 Delta-E= 0.000000000001 Rises=F Damp=F + DIIS: error= 2.33D-08 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 5 EnMin= -382.298978933159 IErMin= 6 ErrMin= 2.33D-08 + ErrMax= 2.33D-08 EMaxC= 1.00D+00 BMatC= 2.85D-14 BMatP= 7.85D-13 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.243D-03 0.785D-03 0.999D-03 0.152D-01 0.171D+00 0.813D+00 + Coeff: -0.243D-03 0.785D-03 0.999D-03 0.152D-01 0.171D+00 0.813D+00 + Gap= 0.195 Goal= None Shift= 0.000 + RMSDP=3.83D-09 MaxDP=4.96D-08 DE= 6.82D-13 OVMax= 5.96D-08 + + SCF Done: E(RB+HF-LYP) = -382.298978933 A.U. after 13 cycles + Convg = 0.3828D-08 -V/T = 2.0166 + S**2 = 0.0000 + KE= 3.760687349894D+02 PE=-1.789363607629D+03 EE= 5.786694912028D+02 + Leave Link 502 at Sun Apr 7 14:58:57 2024, MaxMem= 6291456 cpu: 2.5 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Apr 7 14:58:57 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Apr 7 14:58:57 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.7 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole =-9.76996262D-15-4.44089210D-14-2.92356745D-31 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.023638993 0.000000000 -0.003146160 + 2 6 0.005431823 0.000000000 0.010517468 + 3 6 -0.018160765 0.000000000 0.004878983 + 4 6 0.023638993 0.000000000 0.003146160 + 5 6 -0.005431823 0.000000000 -0.010517468 + 6 1 0.002667470 0.000000000 0.002404917 + 7 1 0.001726692 0.000000000 0.001051901 + 8 1 -0.002667470 0.000000000 -0.002404917 + 9 6 0.006913640 0.000000000 0.000546852 + 10 6 -0.015383139 0.000000000 -0.005813006 + 11 1 0.010769303 0.000000000 0.007303899 + 12 1 0.001600867 0.000000000 0.000682471 + 13 1 0.012188100 0.000000000 0.005091828 + 14 6 -0.006913640 0.000000000 -0.000546852 + 15 1 -0.001600867 0.000000000 -0.000682471 + 16 6 0.015383139 0.000000000 0.005813006 + 17 1 -0.010769303 0.000000000 -0.007303899 + 18 1 -0.012188100 0.000000000 -0.005091828 + 19 6 0.018160765 0.000000000 -0.004878983 + 20 1 -0.001726692 0.000000000 -0.001051901 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.023638993 RMS 0.007626240 + Leave Link 716 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.027553655 RMS 0.009434396 + Search for a local minimum. + Step number 4 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorX and points 1 2 3 4 + Eigenvalues --- 0.00953 0.00953 0.01901 0.01952 0.01952 + Eigenvalues --- 0.01958 0.02215 0.02216 0.02216 0.02322 + Eigenvalues --- 0.02385 0.02408 0.02429 0.02844 0.02844 + Eigenvalues --- 0.02844 0.02844 0.15469 0.15973 0.16000 + Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 + Eigenvalues --- 0.16000 0.16131 0.21934 0.22000 0.22986 + Eigenvalues --- 0.23047 0.24166 0.25000 0.30884 0.33293 + Eigenvalues --- 0.33312 0.33871 0.33873 0.33908 0.34122 + Eigenvalues --- 0.34129 0.34236 0.34250 0.37230 0.37572 + Eigenvalues --- 0.42864 0.43225 0.44678 0.47051 0.49041 + Eigenvalues --- 0.49632 0.55930 0.56553 0.611031000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 + RFO step: Lambda=-1.88368012D-02. + Quartic linear search produced a step of 0.01347. + Maximum step size ( 0.071) exceeded in Quadratic search. + -- Step size scaled by 0.324 + Iteration 1 RMS(Cart)= 0.03621496 RMS(Int)= 0.00031995 + Iteration 2 RMS(Cart)= 0.00039599 RMS(Int)= 0.00000003 + Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66053 0.01475 0.00023 0.00884 0.00906 2.66960 + R2 2.81740 0.01784 0.00006 0.00751 0.00757 2.82497 + R3 2.64153 0.02281 0.00044 0.01474 0.01518 2.65672 + R4 2.64327 0.00754 0.00013 0.00331 0.00344 2.64671 + R5 2.07015 -0.00117 0.00001 0.00083 0.00084 2.07098 + R6 2.64153 0.02281 0.00044 0.01474 0.01518 2.65672 + R7 2.07233 0.00103 0.00001 0.00125 0.00126 2.07359 + R8 2.66053 0.01475 0.00023 0.00884 0.00906 2.66960 + R9 2.81740 0.01784 0.00006 0.00751 0.00757 2.82497 + R10 2.07015 -0.00117 0.00001 0.00083 0.00084 2.07098 + R11 2.64327 0.00754 0.00013 0.00331 0.00344 2.64671 + R12 2.54051 0.00367 0.00002 0.00111 0.00113 2.54164 + R13 2.07660 0.00056 0.00001 0.00086 0.00086 2.07746 + R14 2.08115 -0.00725 -0.00003 -0.00437 -0.00440 2.07675 + R15 2.04008 0.01312 0.00013 0.00973 0.00986 2.04994 + R16 2.07660 0.00056 0.00001 0.00086 0.00086 2.07746 + R17 2.54051 0.00367 0.00002 0.00111 0.00113 2.54164 + R18 2.08115 -0.00725 -0.00003 -0.00437 -0.00440 2.07675 + R19 2.04008 0.01312 0.00013 0.00973 0.00986 2.04994 + R20 2.07233 0.00103 0.00001 0.00125 0.00126 2.07359 + A1 2.08495 0.02538 -0.00008 0.02071 0.02063 2.10559 + A2 2.10160 -0.01476 0.00005 -0.01349 -0.01344 2.08815 + A3 2.09663 -0.01063 0.00003 -0.00722 -0.00719 2.08944 + A4 2.09962 0.00367 0.00000 0.00403 0.00403 2.10365 + A5 2.08458 0.00168 -0.00006 0.00057 0.00050 2.08509 + A6 2.09899 -0.00535 0.00006 -0.00460 -0.00454 2.09445 + A7 2.08197 0.01108 -0.00005 0.00946 0.00941 2.09138 + A8 2.09415 -0.00374 0.00001 -0.00109 -0.00108 2.09307 + A9 2.10706 -0.00735 0.00004 -0.00837 -0.00833 2.09873 + A10 2.10160 -0.01476 0.00005 -0.01349 -0.01344 2.08815 + A11 2.09663 -0.01063 0.00003 -0.00722 -0.00719 2.08944 + A12 2.08495 0.02538 -0.00008 0.02071 0.02063 2.10559 + A13 2.08458 0.00168 -0.00006 0.00057 0.00050 2.08509 + A14 2.09962 0.00367 0.00000 0.00403 0.00403 2.10365 + A15 2.09899 -0.00535 0.00006 -0.00460 -0.00454 2.09445 + A16 2.13641 0.02755 -0.00018 0.02091 0.02072 2.15713 + A17 2.02174 -0.01207 0.00005 -0.00895 -0.00889 2.01284 + A18 2.12504 -0.01549 0.00013 -0.01196 -0.01183 2.11321 + A19 2.05760 0.01393 -0.00024 0.01809 0.01785 2.07545 + A20 2.14584 -0.00537 0.00009 -0.00723 -0.00714 2.13870 + A21 2.07974 -0.00856 0.00015 -0.01086 -0.01070 2.06904 + A22 2.02174 -0.01207 0.00005 -0.00895 -0.00889 2.01284 + A23 2.13641 0.02755 -0.00018 0.02091 0.02072 2.15713 + A24 2.12504 -0.01549 0.00013 -0.01196 -0.01183 2.11321 + A25 2.05760 0.01393 -0.00024 0.01809 0.01785 2.07545 + A26 2.14584 -0.00537 0.00009 -0.00723 -0.00714 2.13870 + A27 2.07974 -0.00856 0.00015 -0.01086 -0.01070 2.06904 + A28 2.08197 0.01108 -0.00005 0.00946 0.00941 2.09138 + A29 2.10706 -0.00735 0.00004 -0.00837 -0.00833 2.09873 + A30 2.09415 -0.00374 0.00001 -0.00109 -0.00108 2.09307 + D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.027554 0.000450 NO + RMS Force 0.009434 0.000300 NO + Maximum Displacement 0.154243 0.001800 NO + RMS Displacement 0.036296 0.001200 NO + Predicted change in Energy=-5.166410D-03 + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Leave Link 103 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.029875 0.000000 -0.000495 + 2 6 0 -0.017031 0.000000 1.412137 + 3 6 0 1.195791 0.000000 2.112623 + 4 6 0 2.411304 0.000000 1.406218 + 5 6 0 2.398460 0.000000 -0.006414 + 6 1 0 -0.966242 0.000000 1.959889 + 7 1 0 1.194158 0.000000 3.209917 + 8 1 0 3.347671 0.000000 -0.554167 + 9 6 0 3.704362 0.000000 2.156392 + 10 6 0 4.910272 0.000000 1.560789 + 11 1 0 4.960689 0.000000 0.462976 + 12 1 0 3.612504 0.000000 3.251892 + 13 1 0 5.838384 0.000000 2.122356 + 14 6 0 -1.322933 0.000000 -0.750669 + 15 1 0 -1.231075 0.000000 -1.846170 + 16 6 0 -2.528843 0.000000 -0.155066 + 17 1 0 -2.579260 0.000000 0.942747 + 18 1 0 -3.456956 0.000000 -0.716633 + 19 6 0 1.185638 0.000000 -0.706900 + 20 1 0 1.187271 0.000000 -1.804195 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.412690 0.000000 + 3 C 2.442852 1.400577 0.000000 + 4 C 2.817481 2.428342 1.405874 0.000000 + 5 C 2.428342 2.801228 2.436540 1.412690 0.000000 + 6 H 2.172531 1.095918 2.167421 3.422627 3.897123 + 7 H 3.435841 2.167716 1.097296 2.175954 3.434404 + 8 H 3.422627 3.897123 3.426712 2.172531 1.095918 + 9 C 4.312388 3.795086 2.508953 1.494911 2.526481 + 10 C 5.180990 4.929544 3.755248 2.503743 2.960629 + 11 H 5.012039 5.067405 4.110449 2.718284 2.604870 + 12 H 4.883129 4.069180 2.671786 2.202134 3.477134 + 13 H 6.240430 5.898330 4.642604 3.501104 4.045336 + 14 C 1.494911 2.526481 3.813451 4.312388 3.795086 + 15 H 2.202134 3.477134 4.643460 4.883129 4.069180 + 16 C 2.503743 2.960629 4.360654 5.180990 4.929544 + 17 H 2.718284 2.604870 3.952166 5.012039 5.067405 + 18 H 3.501104 4.045336 5.445433 6.240430 5.898330 + 19 C 1.405874 2.436540 2.819541 2.442852 1.400577 + 20 H 2.175954 3.434404 3.916827 3.435841 2.167716 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 2.495977 0.000000 + 8 H 4.993028 4.336582 0.000000 + 9 C 4.674736 2.722322 2.733926 0.000000 + 10 C 5.890051 4.065603 2.629592 1.344976 0.000000 + 11 H 6.113040 4.661807 1.906936 2.108557 1.098970 + 12 H 4.757540 2.418710 3.815262 1.099345 2.131674 + 13 H 6.806566 4.769867 3.656149 2.134294 1.084781 + 14 C 2.733926 4.692759 4.674736 5.807296 6.647983 + 15 H 3.815262 5.607653 4.757540 6.354450 7.023069 + 16 C 2.629592 5.018351 5.890051 6.647983 7.634434 + 17 H 1.906936 4.402130 6.113040 6.399753 7.514989 + 18 H 3.656149 6.086925 6.806566 7.716135 8.671628 + 19 C 3.426712 3.916827 2.167421 3.813451 4.360654 + 20 H 4.336582 5.014117 2.495977 4.692759 5.018351 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.097686 0.000000 + 13 H 1.877203 2.496076 0.000000 + 14 C 6.399753 6.354450 7.716135 0.000000 + 15 H 6.608335 7.032105 8.107185 1.099345 0.000000 + 16 C 7.514989 7.023069 8.671628 1.344976 2.131674 + 17 H 7.555197 6.608335 8.499895 2.108557 3.097686 + 18 H 8.499895 8.107185 9.719218 2.134294 2.496076 + 19 C 3.952166 4.643460 5.445433 2.508953 2.671786 + 20 H 4.402130 5.607653 6.086925 2.722322 2.418710 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.098970 0.000000 + 18 H 1.084781 1.877203 0.000000 + 19 C 3.755248 4.110449 4.642604 0.000000 + 20 H 4.065603 4.661807 4.769867 1.097296 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.235082 1.388987 0.000000 + 2 6 0 1.084947 0.885782 0.000000 + 3 6 0 1.320039 -0.494924 0.000000 + 4 6 0 0.235082 -1.388987 0.000000 + 5 6 0 -1.084947 -0.885782 0.000000 + 6 1 0 1.928559 1.585321 0.000000 + 7 1 0 2.349440 -0.874915 0.000000 + 8 1 0 -1.928559 -1.585321 0.000000 + 9 6 0 0.488864 -2.862199 0.000000 + 10 6 0 -0.488864 -3.785783 0.000000 + 11 1 0 -1.535712 -3.451353 0.000000 + 12 1 0 1.547953 -3.156971 0.000000 + 13 1 0 -0.285033 -4.851243 0.000000 + 14 6 0 -0.488864 2.862199 0.000000 + 15 1 0 -1.547953 3.156971 0.000000 + 16 6 0 0.488864 3.785783 0.000000 + 17 1 0 1.535712 3.451353 0.000000 + 18 1 0 0.285033 4.851243 0.000000 + 19 6 0 -1.320039 0.494924 0.000000 + 20 1 0 -2.349440 0.874915 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.5607672 0.7116306 0.6155798 + Leave Link 202 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l301.exe) + Standard basis: STO-3G (5D, 7F) + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + Integral buffers will be 131072 words long. + Raffenetti 2 integral format. + Two-electron integral symmetry is turned on. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 450.0797822045 Hartrees. + IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 + IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F + Leave Link 301 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/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= 60 RedAO= T NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 NBFU= 25 5 5 25 + Precomputing XC quadrature grid using + IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. + NRdTot= 1258 NPtTot= 160096 NUsed= 168983 NTot= 169015 + NSgBfM= 59 59 59 59. + Leave Link 302 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l401.exe) + Initial guess read from the read-write file: + Guess basis will be translated and rotated to current coordinates. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Generating alternative initial guess. + Harris functional with IExCor= 402 diagonalized for initial guess. + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 + HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 + ScaDFX= 1.000000 1.000000 1.000000 1.000000 + Harris En= -382.327036547163 + Leave Link 401 at Sun Apr 7 14:58:58 2024, MaxMem= 6291456 cpu: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l502.exe) + Closed shell SCF: + 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. + Using DIIS extrapolation, IDIIS= 1040. + Integral symmetry usage will be decided dynamically. + 168982 words used for storage of precomputed grid. + Keep R1 integrals in memory in canonical form, NReq= 3556035. + IEnd= 199600 IEndB= 199600 NGot= 6291456 MDV= 4436778 + LenX= 4436778 + Symmetry not used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. + Integral accuracy reduced to 1.0D-05 until final iterations. + + Cycle 1 Pass 0 IDiag 1: + E= -382.226757981150 + DIIS: error= 2.09D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.226757981150 IErMin= 1 ErrMin= 2.09D-02 + ErrMax= 2.09D-02 EMaxC= 1.00D-01 BMatC= 3.85D-02 BMatP= 3.85D-02 + IDIUse=3 WtCom= 7.91D-01 WtEn= 2.09D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Recover alternate guess density for next cycle. + RMSDP=9.60D-03 MaxDP=7.25D-02 OVMax= 0.00D+00 + + Cycle 2 Pass 0 IDiag 1: + E= -382.221119773593 Delta-E= 0.005638207557 Rises=F Damp=F + Switch densities from cycles 1 and 2 for lowest energy. + DIIS: error= 1.99D-02 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 1 EnMin= -382.226757981150 IErMin= 2 ErrMin= 1.99D-02 + ErrMax= 1.99D-02 EMaxC= 1.00D+00 BMatC= 5.67D-02 BMatP= 3.85D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.596D+00 0.404D+00 + Coeff: 0.596D+00 0.404D+00 + Gap= 0.193 Goal= None Shift= 0.000 + RMSDP=7.10D-03 MaxDP=5.38D-02 DE= 5.64D-03 OVMax= 7.77D-03 + + Cycle 3 Pass 0 IDiag 1: + E= -382.299381290390 Delta-E= -0.078261516797 Rises=F Damp=F + DIIS: error= 4.62D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.299381290390 IErMin= 3 ErrMin= 4.62D-03 + ErrMax= 4.62D-03 EMaxC= 1.00D+00 BMatC= 3.17D-03 BMatP= 3.85D-02 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.293D-01 0.189D+00 0.840D+00 + Coeff: -0.293D-01 0.189D+00 0.840D+00 + Gap= 0.193 Goal= None Shift= 0.000 + RMSDP=1.59D-03 MaxDP=1.88D-02 DE=-7.83D-02 OVMax= 1.57D-02 + + Cycle 4 Pass 0 IDiag 1: + E= -382.303301454228 Delta-E= -0.003920163838 Rises=F Damp=F + DIIS: error= 3.33D-03 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.303301454228 IErMin= 4 ErrMin= 3.33D-03 + ErrMax= 3.33D-03 EMaxC= 1.00D+00 BMatC= 4.74D-04 BMatP= 3.17D-03 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.202D-01 0.103D+00 0.489D+00 0.429D+00 + Coeff: -0.202D-01 0.103D+00 0.489D+00 0.429D+00 + Gap= 0.193 Goal= None Shift= 0.000 + RMSDP=5.34D-04 MaxDP=1.35D-02 DE=-3.92D-03 OVMax= 1.06D-02 + + Cycle 5 Pass 0 IDiag 1: + E= -382.303870450049 Delta-E= -0.000568995822 Rises=F Damp=F + DIIS: error= 8.14D-04 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.303870450049 IErMin= 5 ErrMin= 8.14D-04 + ErrMax= 8.14D-04 EMaxC= 1.00D+00 BMatC= 2.53D-05 BMatP= 4.74D-04 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.112D-02 0.162D-02 0.211D-01 0.194D+00 0.784D+00 + Coeff: -0.112D-02 0.162D-02 0.211D-01 0.194D+00 0.784D+00 + Gap= 0.193 Goal= None Shift= 0.000 + RMSDP=1.06D-04 MaxDP=2.61D-03 DE=-5.69D-04 OVMax= 2.33D-03 + + Cycle 6 Pass 0 IDiag 1: + E= -382.303902148785 Delta-E= -0.000031698736 Rises=F Damp=F + DIIS: error= 1.08D-04 at cycle 6 NSaved= 6. + NSaved= 6 IEnMin= 6 EnMin= -382.303902148785 IErMin= 6 ErrMin= 1.08D-04 + ErrMax= 1.08D-04 EMaxC= 1.00D+00 BMatC= 6.62D-07 BMatP= 2.53D-05 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.400D-03-0.148D-03 0.635D-02 0.101D+00 0.420D+00 0.474D+00 + Coeff: -0.400D-03-0.148D-03 0.635D-02 0.101D+00 0.420D+00 0.474D+00 + Gap= 0.193 Goal= None Shift= 0.000 + RMSDP=1.72D-05 MaxDP=3.00D-04 DE=-3.17D-05 OVMax= 2.47D-04 + + Cycle 7 Pass 0 IDiag 1: + E= -382.303902931695 Delta-E= -0.000000782910 Rises=F Damp=F + DIIS: error= 9.92D-06 at cycle 7 NSaved= 7. + NSaved= 7 IEnMin= 7 EnMin= -382.303902931695 IErMin= 7 ErrMin= 9.92D-06 + ErrMax= 9.92D-06 EMaxC= 1.00D+00 BMatC= 3.08D-09 BMatP= 6.62D-07 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.214D-04-0.690D-04 0.208D-03 0.850D-02 0.325D-01 0.778D-01 + Coeff-Com: 0.881D+00 + Coeff: -0.214D-04-0.690D-04 0.208D-03 0.850D-02 0.325D-01 0.778D-01 + Coeff: 0.881D+00 + Gap= 0.193 Goal= None Shift= 0.000 + RMSDP=1.88D-06 MaxDP=2.12D-05 DE=-7.83D-07 OVMax= 4.82D-05 + + Initial convergence to 1.0D-05 achieved. Increase integral accuracy. + Cycle 8 Pass 1 IDiag 1: + E= -382.303912810024 Delta-E= -0.000009878329 Rises=F Damp=F + DIIS: error= 4.69D-06 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.303912810024 IErMin= 1 ErrMin= 4.69D-06 + ErrMax= 4.69D-06 EMaxC= 1.00D+00 BMatC= 1.32D-09 BMatP= 1.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.193 Goal= None Shift= 0.000 + RMSDP=1.88D-06 MaxDP=2.12D-05 DE=-9.88D-06 OVMax= 7.94D-06 + + Cycle 9 Pass 1 IDiag 1: + E= -382.303912811908 Delta-E= -0.000000001884 Rises=F Damp=F + DIIS: error= 2.22D-06 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.303912811908 IErMin= 2 ErrMin= 2.22D-06 + ErrMax= 2.22D-06 EMaxC= 1.00D+00 BMatC= 4.34D-10 BMatP= 1.32D-09 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.330D+00 0.670D+00 + Coeff: 0.330D+00 0.670D+00 + Gap= 0.193 Goal= None Shift= 0.000 + RMSDP=6.89D-07 MaxDP=7.35D-06 DE=-1.88D-09 OVMax= 9.88D-06 + + Cycle 10 Pass 1 IDiag 1: + E= -382.303912812472 Delta-E= -0.000000000564 Rises=F Damp=F + DIIS: error= 7.06D-07 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.303912812472 IErMin= 3 ErrMin= 7.06D-07 + ErrMax= 7.06D-07 EMaxC= 1.00D+00 BMatC= 5.10D-11 BMatP= 4.34D-10 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: 0.589D-03 0.246D+00 0.753D+00 + Coeff: 0.589D-03 0.246D+00 0.753D+00 + Gap= 0.193 Goal= None Shift= 0.000 + RMSDP=1.93D-07 MaxDP=2.54D-06 DE=-5.64D-10 OVMax= 2.34D-06 + + Cycle 11 Pass 1 IDiag 1: + E= -382.303912812538 Delta-E= -0.000000000066 Rises=F Damp=F + DIIS: error= 2.95D-07 at cycle 4 NSaved= 4. + NSaved= 4 IEnMin= 4 EnMin= -382.303912812538 IErMin= 4 ErrMin= 2.95D-07 + ErrMax= 2.95D-07 EMaxC= 1.00D+00 BMatC= 4.74D-12 BMatP= 5.10D-11 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.110D-01 0.103D+00 0.380D+00 0.528D+00 + Coeff: -0.110D-01 0.103D+00 0.380D+00 0.528D+00 + Gap= 0.193 Goal= None Shift= 0.000 + RMSDP=4.79D-08 MaxDP=7.82D-07 DE=-6.57D-11 OVMax= 5.52D-07 + + Cycle 12 Pass 1 IDiag 1: + E= -382.303912812545 Delta-E= -0.000000000007 Rises=F Damp=F + DIIS: error= 2.83D-08 at cycle 5 NSaved= 5. + NSaved= 5 IEnMin= 5 EnMin= -382.303912812545 IErMin= 5 ErrMin= 2.83D-08 + ErrMax= 2.83D-08 EMaxC= 1.00D+00 BMatC= 6.67D-14 BMatP= 4.74D-12 + IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 + Coeff-Com: -0.251D-02 0.118D-01 0.528D-01 0.143D+00 0.795D+00 + Coeff: -0.251D-02 0.118D-01 0.528D-01 0.143D+00 0.795D+00 + Gap= 0.193 Goal= None Shift= 0.000 + RMSDP=8.09D-09 MaxDP=1.35D-07 DE=-7.28D-12 OVMax= 4.95D-08 + + SCF Done: E(RB+HF-LYP) = -382.303912813 A.U. after 12 cycles + Convg = 0.8086D-08 -V/T = 2.0168 + S**2 = 0.0000 + KE= 3.759826135822D+02 PE=-1.784836926093D+03 EE= 5.764706174937D+02 + Leave Link 502 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 2.3 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l701.exe) + Compute integral first derivatives. + ... and contract with generalized density number 0. + Leave Link 701 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l702.exe) + L702 exits ... SP integral derivatives will be done elsewhere. + Leave Link 702 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l703.exe) + Compute integral first derivatives, UseDBF=F. + Integral derivatives from FoFDir, PRISM(SPDF). + Petite list used in FoFDir. + MinBra= 0 MaxBra= 1 Meth= 1. + IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. + Leave Link 703 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 0.7 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l716.exe) + Dipole = 1.33226763D-14-1.40554235D-13-1.91527822D-31 + ***** Axes restored to original set ***** + ------------------------------------------------------------------- + Center Atomic Forces (Hartrees/Bohr) + Number Number X Y Z + ------------------------------------------------------------------- + 1 6 -0.016636855 0.000000000 -0.002654049 + 2 6 0.003795535 0.000000000 0.006543567 + 3 6 -0.012600937 0.000000000 0.002153034 + 4 6 0.016636855 0.000000000 0.002654049 + 5 6 -0.003795535 0.000000000 -0.006543567 + 6 1 0.001281488 0.000000000 0.001623331 + 7 1 0.001170418 0.000000000 0.000648873 + 8 1 -0.001281488 0.000000000 -0.001623331 + 9 6 0.004361015 0.000000000 -0.000573292 + 10 6 -0.012332842 0.000000000 -0.003854719 + 11 1 0.007686713 0.000000000 0.004423310 + 12 1 0.001305261 0.000000000 0.000531311 + 13 1 0.008157850 0.000000000 0.003434223 + 14 6 -0.004361015 0.000000000 0.000573292 + 15 1 -0.001305261 0.000000000 -0.000531311 + 16 6 0.012332842 0.000000000 0.003854719 + 17 1 -0.007686713 0.000000000 -0.004423310 + 18 1 -0.008157850 0.000000000 -0.003434223 + 19 6 0.012600937 0.000000000 -0.002153034 + 20 1 -0.001170418 0.000000000 -0.000648873 + ------------------------------------------------------------------- + Cartesian Forces: Max 0.016636855 RMS 0.005341122 + Leave Link 716 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l103.exe) + + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + Berny optimization. + Internal Forces: Max 0.016941624 RMS 0.005888320 + Search for a local minimum. + Step number 5 out of a maximum of 5 + All quantities printed in internal units (Hartrees-Bohrs-Radians) + Update second derivatives using D2CorX and points 1 2 3 4 5 + + Trust test= 9.55D-01 RLast= 7.06D-02 DXMaxT set to 1.00D-01 + Maximum step size ( 0.100) exceeded in linear search. + -- Step size scaled by 0.709 + Quartic linear search produced a step of 1.41715. + Iteration 1 RMS(Cart)= 0.05082740 RMS(Int)= 0.00063711 + Iteration 2 RMS(Cart)= 0.00080521 RMS(Int)= 0.00000012 + Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 + Variable Old X -DE/DX Delta X Delta X Delta X New X + (Linear) (Quad) (Total) + R1 2.66960 0.00888 0.01284 0.00000 0.01284 2.68244 + R2 2.82497 0.00993 0.01073 0.00000 0.01073 2.83570 + R3 2.65672 0.01500 0.02152 0.00000 0.02152 2.67823 + R4 2.64671 0.00434 0.00487 0.00000 0.00487 2.65158 + R5 2.07098 -0.00030 0.00119 0.00000 0.00119 2.07217 + R6 2.65672 0.01500 0.02152 0.00000 0.02152 2.67823 + R7 2.07359 0.00065 0.00179 0.00000 0.00179 2.07538 + R8 2.66960 0.00888 0.01284 0.00000 0.01284 2.68244 + R9 2.82497 0.00993 0.01073 0.00000 0.01073 2.83570 + R10 2.07098 -0.00030 0.00119 0.00000 0.00119 2.07217 + R11 2.64671 0.00434 0.00487 0.00000 0.00487 2.65158 + R12 2.54164 0.00138 0.00160 0.00000 0.00160 2.54323 + R13 2.07746 0.00042 0.00122 0.00000 0.00122 2.07868 + R14 2.07675 -0.00407 -0.00624 0.00000 -0.00624 2.07051 + R15 2.04994 0.00876 0.01398 0.00000 0.01398 2.06392 + R16 2.07746 0.00042 0.00122 0.00000 0.00122 2.07868 + R17 2.54164 0.00138 0.00160 0.00000 0.00160 2.54323 + R18 2.07675 -0.00407 -0.00624 0.00000 -0.00624 2.07051 + R19 2.04994 0.00876 0.01398 0.00000 0.01398 2.06392 + R20 2.07359 0.00065 0.00179 0.00000 0.00179 2.07538 + A1 2.10559 0.01514 0.02924 0.00000 0.02924 2.13483 + A2 2.08815 -0.00959 -0.01905 0.00000 -0.01905 2.06910 + A3 2.08944 -0.00555 -0.01019 0.00000 -0.01019 2.07925 + A4 2.10365 0.00211 0.00572 0.00000 0.00572 2.10937 + A5 2.08509 0.00107 0.00071 0.00000 0.00071 2.08580 + A6 2.09445 -0.00317 -0.00643 0.00000 -0.00643 2.08802 + A7 2.09138 0.00748 0.01334 0.00000 0.01334 2.10472 + A8 2.09307 -0.00253 -0.00153 0.00000 -0.00153 2.09154 + A9 2.09873 -0.00495 -0.01181 0.00000 -0.01181 2.08693 + A10 2.08815 -0.00959 -0.01905 0.00000 -0.01905 2.06910 + A11 2.08944 -0.00555 -0.01019 0.00000 -0.01019 2.07925 + A12 2.10559 0.01514 0.02924 0.00000 0.02924 2.13483 + A13 2.08509 0.00107 0.00071 0.00000 0.00071 2.08580 + A14 2.10365 0.00211 0.00572 0.00000 0.00572 2.10937 + A15 2.09445 -0.00317 -0.00643 0.00000 -0.00643 2.08802 + A16 2.15713 0.01694 0.02937 0.00000 0.02937 2.18650 + A17 2.01284 -0.00707 -0.01260 0.00000 -0.01260 2.00024 + A18 2.11321 -0.00987 -0.01676 0.00000 -0.01676 2.09645 + A19 2.07545 0.01003 0.02529 0.00000 0.02529 2.10074 + A20 2.13870 -0.00370 -0.01012 0.00000 -0.01012 2.12858 + A21 2.06904 -0.00633 -0.01517 0.00000 -0.01517 2.05387 + A22 2.01284 -0.00707 -0.01260 0.00000 -0.01260 2.00024 + A23 2.15713 0.01694 0.02937 0.00000 0.02937 2.18650 + A24 2.11321 -0.00987 -0.01676 0.00000 -0.01676 2.09645 + A25 2.07545 0.01003 0.02529 0.00000 0.02529 2.10074 + A26 2.13870 -0.00370 -0.01012 0.00000 -0.01012 2.12858 + A27 2.06904 -0.00633 -0.01517 0.00000 -0.01517 2.05387 + A28 2.09138 0.00748 0.01334 0.00000 0.01334 2.10472 + A29 2.09873 -0.00495 -0.01181 0.00000 -0.01181 2.08693 + A30 2.09307 -0.00253 -0.00153 0.00000 -0.00153 2.09154 + D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D31 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D35 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 + D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 + Item Value Threshold Converged? + Maximum Force 0.016942 0.000450 NO + RMS Force 0.005888 0.000300 NO + Maximum Displacement 0.215413 0.001800 NO + RMS Displacement 0.051022 0.001200 NO + Predicted change in Energy=-3.200172D-03 + Optimization stopped. + -- Number of steps exceeded, NStep= 5 + -- Flag reset to prevent archiving. + ---------------------------- + ! Non-Optimized Parameters ! + ! (Angstroms and Degrees) ! + -------------------------- -------------------------- + ! Name Definition Value Derivative Info. ! + -------------------------------------------------------------------------------- + ! R1 R(1,2) 1.4195 -DE/DX = 0.0089 ! + ! R2 R(1,14) 1.5006 -DE/DX = 0.0099 ! + ! R3 R(1,19) 1.4173 -DE/DX = 0.015 ! + ! R4 R(2,3) 1.4032 -DE/DX = 0.0043 ! + ! R5 R(2,6) 1.0965 -DE/DX = -0.0003 ! + ! R6 R(3,4) 1.4173 -DE/DX = 0.015 ! + ! R7 R(3,7) 1.0982 -DE/DX = 0.0006 ! + ! R8 R(4,5) 1.4195 -DE/DX = 0.0089 ! + ! R9 R(4,9) 1.5006 -DE/DX = 0.0099 ! + ! R10 R(5,8) 1.0965 -DE/DX = -0.0003 ! + ! R11 R(5,19) 1.4032 -DE/DX = 0.0043 ! + ! R12 R(9,10) 1.3458 -DE/DX = 0.0014 ! + ! R13 R(9,12) 1.1 -DE/DX = 0.0004 ! + ! R14 R(10,11) 1.0957 -DE/DX = -0.0041 ! + ! R15 R(10,13) 1.0922 -DE/DX = 0.0088 ! + ! R16 R(14,15) 1.1 -DE/DX = 0.0004 ! + ! R17 R(14,16) 1.3458 -DE/DX = 0.0014 ! + ! R18 R(16,17) 1.0957 -DE/DX = -0.0041 ! + ! R19 R(16,18) 1.0922 -DE/DX = 0.0088 ! + ! R20 R(19,20) 1.0982 -DE/DX = 0.0006 ! + ! A1 A(2,1,14) 122.3168 -DE/DX = 0.0151 ! + ! A2 A(2,1,19) 118.5508 -DE/DX = -0.0096 ! + ! A3 A(14,1,19) 119.1325 -DE/DX = -0.0055 ! + ! A4 A(1,2,3) 120.8578 -DE/DX = 0.0021 ! + ! A5 A(1,2,6) 119.5075 -DE/DX = 0.0011 ! + ! A6 A(3,2,6) 119.6347 -DE/DX = -0.0032 ! + ! A7 A(2,3,4) 120.5914 -DE/DX = 0.0075 ! + ! A8 A(2,3,7) 119.8364 -DE/DX = -0.0025 ! + ! A9 A(4,3,7) 119.5722 -DE/DX = -0.005 ! + ! A10 A(3,4,5) 118.5508 -DE/DX = -0.0096 ! + ! A11 A(3,4,9) 119.1325 -DE/DX = -0.0055 ! + ! A12 A(5,4,9) 122.3168 -DE/DX = 0.0151 ! + ! A13 A(4,5,8) 119.5075 -DE/DX = 0.0011 ! + ! A14 A(4,5,19) 120.8578 -DE/DX = 0.0021 ! + ! A15 A(8,5,19) 119.6347 -DE/DX = -0.0032 ! + ! A16 A(4,9,10) 125.2773 -DE/DX = 0.0169 ! + ! A17 A(4,9,12) 114.6052 -DE/DX = -0.0071 ! + ! A18 A(10,9,12) 120.1175 -DE/DX = -0.0099 ! + ! A19 A(9,10,11) 120.3634 -DE/DX = 0.01 ! + ! A20 A(9,10,13) 121.9585 -DE/DX = -0.0037 ! + ! A21 A(11,10,13) 117.6781 -DE/DX = -0.0063 ! + ! A22 A(1,14,15) 114.6052 -DE/DX = -0.0071 ! + ! A23 A(1,14,16) 125.2773 -DE/DX = 0.0169 ! + ! A24 A(15,14,16) 120.1175 -DE/DX = -0.0099 ! + ! A25 A(14,16,17) 120.3634 -DE/DX = 0.01 ! + ! A26 A(14,16,18) 121.9585 -DE/DX = -0.0037 ! + ! A27 A(17,16,18) 117.6781 -DE/DX = -0.0063 ! + ! A28 A(1,19,5) 120.5914 -DE/DX = 0.0075 ! + ! A29 A(1,19,20) 119.5722 -DE/DX = -0.005 ! + ! A30 A(5,19,20) 119.8364 -DE/DX = -0.0025 ! + ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! + ! D2 D(14,1,2,6) 0.0 -DE/DX = 0.0 ! + ! D3 D(19,1,2,3) 0.0 -DE/DX = 0.0 ! + ! D4 D(19,1,2,6) 180.0 -DE/DX = 0.0 ! + ! D5 D(2,1,14,15) 180.0 -DE/DX = 0.0 ! + ! D6 D(2,1,14,16) 0.0 -DE/DX = 0.0 ! + ! D7 D(19,1,14,15) 0.0 -DE/DX = 0.0 ! + ! D8 D(19,1,14,16) 180.0 -DE/DX = 0.0 ! + ! D9 D(2,1,19,5) 0.0 -DE/DX = 0.0 ! + ! D10 D(2,1,19,20) 180.0 -DE/DX = 0.0 ! + ! D11 D(14,1,19,5) 180.0 -DE/DX = 0.0 ! + ! D12 D(14,1,19,20) 0.0 -DE/DX = 0.0 ! + ! D13 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! + ! D14 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! + ! D15 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! + ! D16 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! + ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! + ! D18 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! + ! D19 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! + ! D20 D(7,3,4,9) 0.0 -DE/DX = 0.0 ! + ! D21 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! + ! D22 D(3,4,5,19) 0.0 -DE/DX = 0.0 ! + ! D23 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! + ! D24 D(9,4,5,19) 180.0 -DE/DX = 0.0 ! + ! D25 D(3,4,9,10) 180.0 -DE/DX = 0.0 ! + ! D26 D(3,4,9,12) 0.0 -DE/DX = 0.0 ! + ! D27 D(5,4,9,10) 0.0 -DE/DX = 0.0 ! + ! D28 D(5,4,9,12) 180.0 -DE/DX = 0.0 ! + ! D29 D(4,5,19,1) 0.0 -DE/DX = 0.0 ! + ! D30 D(4,5,19,20) 180.0 -DE/DX = 0.0 ! + ! D31 D(8,5,19,1) 180.0 -DE/DX = 0.0 ! + ! D32 D(8,5,19,20) 0.0 -DE/DX = 0.0 ! + ! D33 D(4,9,10,11) 0.0 -DE/DX = 0.0 ! + ! D34 D(4,9,10,13) 180.0 -DE/DX = 0.0 ! + ! D35 D(12,9,10,11) 180.0 -DE/DX = 0.0 ! + ! D36 D(12,9,10,13) 0.0 -DE/DX = 0.0 ! + ! D37 D(1,14,16,17) 0.0 -DE/DX = 0.0 ! + ! D38 D(1,14,16,18) 180.0 -DE/DX = 0.0 ! + ! D39 D(15,14,16,17) 180.0 -DE/DX = 0.0 ! + ! D40 D(15,14,16,18) 0.0 -DE/DX = 0.0 ! + -------------------------------------------------------------------------------- + GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad + + Largest change from initial coordinates is atom 18 0.022 Angstoms. + Leave Link 103 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.029875 0.000000 -0.000495 + 2 6 0 -0.017031 0.000000 1.412137 + 3 6 0 1.195791 0.000000 2.112623 + 4 6 0 2.411304 0.000000 1.406218 + 5 6 0 2.398460 0.000000 -0.006414 + 6 1 0 -0.966242 0.000000 1.959889 + 7 1 0 1.194158 0.000000 3.209917 + 8 1 0 3.347671 0.000000 -0.554167 + 9 6 0 3.704362 0.000000 2.156392 + 10 6 0 4.910272 0.000000 1.560789 + 11 1 0 4.960689 0.000000 0.462976 + 12 1 0 3.612504 0.000000 3.251892 + 13 1 0 5.838384 0.000000 2.122356 + 14 6 0 -1.322933 0.000000 -0.750669 + 15 1 0 -1.231075 0.000000 -1.846170 + 16 6 0 -2.528843 0.000000 -0.155066 + 17 1 0 -2.579260 0.000000 0.942747 + 18 1 0 -3.456956 0.000000 -0.716633 + 19 6 0 1.185638 0.000000 -0.706900 + 20 1 0 1.187271 0.000000 -1.804195 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.412690 0.000000 + 3 C 2.442852 1.400577 0.000000 + 4 C 2.817481 2.428342 1.405874 0.000000 + 5 C 2.428342 2.801228 2.436540 1.412690 0.000000 + 6 H 2.172531 1.095918 2.167421 3.422627 3.897123 + 7 H 3.435841 2.167716 1.097296 2.175954 3.434404 + 8 H 3.422627 3.897123 3.426712 2.172531 1.095918 + 9 C 4.312388 3.795086 2.508953 1.494911 2.526481 + 10 C 5.180990 4.929544 3.755248 2.503743 2.960629 + 11 H 5.012039 5.067405 4.110449 2.718284 2.604870 + 12 H 4.883129 4.069180 2.671786 2.202134 3.477134 + 13 H 6.240430 5.898330 4.642604 3.501104 4.045336 + 14 C 1.494911 2.526481 3.813451 4.312388 3.795086 + 15 H 2.202134 3.477134 4.643460 4.883129 4.069180 + 16 C 2.503743 2.960629 4.360654 5.180990 4.929544 + 17 H 2.718284 2.604870 3.952166 5.012039 5.067405 + 18 H 3.501104 4.045336 5.445433 6.240430 5.898330 + 19 C 1.405874 2.436540 2.819541 2.442852 1.400577 + 20 H 2.175954 3.434404 3.916827 3.435841 2.167716 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 2.495977 0.000000 + 8 H 4.993028 4.336582 0.000000 + 9 C 4.674736 2.722322 2.733926 0.000000 + 10 C 5.890051 4.065603 2.629592 1.344976 0.000000 + 11 H 6.113040 4.661807 1.906936 2.108557 1.098970 + 12 H 4.757540 2.418710 3.815262 1.099345 2.131674 + 13 H 6.806566 4.769867 3.656149 2.134294 1.084781 + 14 C 2.733926 4.692759 4.674736 5.807296 6.647983 + 15 H 3.815262 5.607653 4.757540 6.354450 7.023069 + 16 C 2.629592 5.018351 5.890051 6.647983 7.634434 + 17 H 1.906936 4.402130 6.113040 6.399753 7.514989 + 18 H 3.656149 6.086925 6.806566 7.716135 8.671628 + 19 C 3.426712 3.916827 2.167421 3.813451 4.360654 + 20 H 4.336582 5.014117 2.495977 4.692759 5.018351 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.097686 0.000000 + 13 H 1.877203 2.496076 0.000000 + 14 C 6.399753 6.354450 7.716135 0.000000 + 15 H 6.608335 7.032105 8.107185 1.099345 0.000000 + 16 C 7.514989 7.023069 8.671628 1.344976 2.131674 + 17 H 7.555197 6.608335 8.499895 2.108557 3.097686 + 18 H 8.499895 8.107185 9.719218 2.134294 2.496076 + 19 C 3.952166 4.643460 5.445433 2.508953 2.671786 + 20 H 4.402130 5.607653 6.086925 2.722322 2.418710 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.098970 0.000000 + 18 H 1.084781 1.877203 0.000000 + 19 C 3.755248 4.110449 4.642604 0.000000 + 20 H 4.065603 4.661807 4.769867 1.097296 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 -0.235082 1.388987 0.000000 + 2 6 0 1.084947 0.885782 0.000000 + 3 6 0 1.320039 -0.494924 0.000000 + 4 6 0 0.235082 -1.388987 0.000000 + 5 6 0 -1.084947 -0.885782 0.000000 + 6 1 0 1.928559 1.585321 0.000000 + 7 1 0 2.349440 -0.874915 0.000000 + 8 1 0 -1.928559 -1.585321 0.000000 + 9 6 0 0.488864 -2.862199 0.000000 + 10 6 0 -0.488864 -3.785783 0.000000 + 11 1 0 -1.535712 -3.451353 0.000000 + 12 1 0 1.547953 -3.156971 0.000000 + 13 1 0 -0.285033 -4.851243 0.000000 + 14 6 0 -0.488864 2.862199 0.000000 + 15 1 0 -1.547953 3.156971 0.000000 + 16 6 0 0.488864 3.785783 0.000000 + 17 1 0 1.535712 3.451353 0.000000 + 18 1 0 0.285033 4.851243 0.000000 + 19 6 0 -1.320039 0.494924 0.000000 + 20 1 0 -2.349440 0.874915 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.5607672 0.7116306 0.6155798 + Leave Link 202 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l601.exe) + Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. + + ********************************************************************** + + Population analysis using the SCF density. + + ********************************************************************** + + Orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) + (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state is 1-AG. + Alpha occ. eigenvalues -- -10.01894 -10.01888 -10.00700 -10.00696 -10.00611 + Alpha occ. eigenvalues -- -10.00610 -10.00567 -10.00557 -9.99032 -9.99032 + Alpha occ. eigenvalues -- -0.81463 -0.75746 -0.71821 -0.70305 -0.66565 + Alpha occ. eigenvalues -- -0.58995 -0.56134 -0.53244 -0.51031 -0.46029 + Alpha occ. eigenvalues -- -0.44201 -0.41306 -0.39890 -0.39626 -0.37580 + Alpha occ. eigenvalues -- -0.35090 -0.34801 -0.32830 -0.31124 -0.29413 + Alpha occ. eigenvalues -- -0.28803 -0.26496 -0.21136 -0.19653 -0.15293 + Alpha virt. eigenvalues -- 0.04056 0.08947 0.11120 0.18389 0.27691 + Alpha virt. eigenvalues -- 0.33828 0.33885 0.37891 0.38496 0.40865 + Alpha virt. eigenvalues -- 0.41033 0.42606 0.44763 0.47245 0.49305 + Alpha virt. eigenvalues -- 0.52990 0.56068 0.58558 0.60407 0.62627 + Alpha virt. eigenvalues -- 0.65916 0.67511 0.72618 0.79094 0.80744 + Condensed to atoms (all electrons): + 1 2 3 4 5 6 + 1 C 4.775984 0.493630 -0.027889 -0.011392 -0.029286 -0.024940 + 2 C 0.493630 4.812027 0.507969 -0.029286 -0.011364 0.389072 + 3 C -0.027889 0.507969 4.809238 0.495361 -0.029802 -0.024982 + 4 C -0.011392 -0.029286 0.495361 4.775984 0.493630 0.001406 + 5 C -0.029286 -0.011364 -0.029802 0.493630 4.812027 0.000039 + 6 H -0.024940 0.389072 -0.024982 0.001406 0.000039 0.587482 + 7 H 0.001364 -0.025033 0.388926 -0.024941 0.001348 -0.003670 + 8 H 0.001406 0.000039 0.001354 -0.024940 0.389072 0.000002 + 9 C 0.000022 0.000904 -0.029260 0.411287 -0.026114 -0.000017 + 10 C 0.000000 -0.000008 0.000717 -0.025974 -0.006655 0.000000 + 11 H -0.000001 -0.000001 0.000026 -0.004873 -0.002115 0.000000 + 12 H -0.000001 0.000017 -0.003688 -0.025631 0.001108 -0.000001 + 13 H 0.000000 0.000000 -0.000016 0.001379 0.000051 0.000000 + 14 C 0.411287 -0.026114 0.000824 0.000022 0.000904 -0.003729 + 15 H -0.025631 0.001108 -0.000017 -0.000001 0.000017 0.000027 + 16 C -0.025974 -0.006655 0.000037 0.000000 -0.000008 -0.002188 + 17 H -0.004873 -0.002115 -0.000016 -0.000001 -0.000001 0.001139 + 18 H 0.001379 0.000051 0.000000 0.000000 0.000000 -0.000013 + 19 C 0.495361 -0.029802 -0.010525 -0.027889 0.507969 0.001354 + 20 H -0.024941 0.001348 0.000031 0.001364 -0.025033 -0.000034 + 7 8 9 10 11 12 + 1 C 0.001364 0.001406 0.000022 0.000000 -0.000001 -0.000001 + 2 C -0.025033 0.000039 0.000904 -0.000008 -0.000001 0.000017 + 3 C 0.388926 0.001354 -0.029260 0.000717 0.000026 -0.003688 + 4 C -0.024941 -0.024940 0.411287 -0.025974 -0.004873 -0.025631 + 5 C 0.001348 0.389072 -0.026114 -0.006655 -0.002115 0.001108 + 6 H -0.003670 0.000002 -0.000017 0.000000 0.000000 -0.000001 + 7 H 0.585569 -0.000034 -0.003906 0.000031 0.000001 0.000991 + 8 H -0.000034 0.587482 -0.003729 -0.002188 0.001139 0.000027 + 9 C -0.003906 -0.003729 4.802198 0.586621 -0.026084 0.386317 + 10 C 0.000031 -0.002188 0.586621 4.853543 0.386347 -0.026087 + 11 H 0.000001 0.001139 -0.026084 0.386347 0.590104 0.002064 + 12 H 0.000991 0.000027 0.386317 -0.026087 0.002064 0.592737 + 13 H -0.000002 -0.000013 -0.023542 0.390794 -0.022408 -0.004264 + 14 C -0.000016 -0.000017 0.000000 0.000000 0.000000 0.000000 + 15 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.000000 + 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 17 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 + 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 19 C 0.000031 -0.024982 0.000824 0.000037 -0.000016 -0.000017 + 20 H 0.000002 -0.003670 -0.000016 0.000000 0.000005 0.000000 + 13 14 15 16 17 18 + 1 C 0.000000 0.411287 -0.025631 -0.025974 -0.004873 0.001379 + 2 C 0.000000 -0.026114 0.001108 -0.006655 -0.002115 0.000051 + 3 C -0.000016 0.000824 -0.000017 0.000037 -0.000016 0.000000 + 4 C 0.001379 0.000022 -0.000001 0.000000 -0.000001 0.000000 + 5 C 0.000051 0.000904 0.000017 -0.000008 -0.000001 0.000000 + 6 H 0.000000 -0.003729 0.000027 -0.002188 0.001139 -0.000013 + 7 H -0.000002 -0.000016 0.000000 0.000000 0.000005 0.000000 + 8 H -0.000013 -0.000017 -0.000001 0.000000 0.000000 0.000000 + 9 C -0.023542 0.000000 0.000000 0.000000 0.000000 0.000000 + 10 C 0.390794 0.000000 0.000000 0.000000 0.000000 0.000000 + 11 H -0.022408 0.000000 0.000000 0.000000 0.000000 0.000000 + 12 H -0.004264 0.000000 0.000000 0.000000 0.000000 0.000000 + 13 H 0.576375 0.000000 0.000000 0.000000 0.000000 0.000000 + 14 C 0.000000 4.802198 0.386317 0.586621 -0.026084 -0.023542 + 15 H 0.000000 0.386317 0.592737 -0.026087 0.002064 -0.004264 + 16 C 0.000000 0.586621 -0.026087 4.853543 0.386347 0.390794 + 17 H 0.000000 -0.026084 0.002064 0.386347 0.590104 -0.022408 + 18 H 0.000000 -0.023542 -0.004264 0.390794 -0.022408 0.576375 + 19 C 0.000000 -0.029260 -0.003688 0.000717 0.000026 -0.000016 + 20 H 0.000000 -0.003906 0.000991 0.000031 0.000001 -0.000002 + 19 20 + 1 C 0.495361 -0.024941 + 2 C -0.029802 0.001348 + 3 C -0.010525 0.000031 + 4 C -0.027889 0.001364 + 5 C 0.507969 -0.025033 + 6 H 0.001354 -0.000034 + 7 H 0.000031 0.000002 + 8 H -0.024982 -0.003670 + 9 C 0.000824 -0.000016 + 10 C 0.000037 0.000000 + 11 H -0.000016 0.000005 + 12 H -0.000017 0.000000 + 13 H 0.000000 0.000000 + 14 C -0.029260 -0.003906 + 15 H -0.003688 0.000991 + 16 C 0.000717 0.000031 + 17 H 0.000026 0.000001 + 18 H -0.000016 -0.000002 + 19 C 4.809238 0.388926 + 20 H 0.388926 0.585569 + Mulliken atomic charges: + 1 + 1 C -0.005506 + 2 C -0.075788 + 3 C -0.078287 + 4 C -0.005506 + 5 C -0.075788 + 6 H 0.079051 + 7 H 0.079332 + 8 H 0.079051 + 9 C -0.075505 + 10 C -0.157179 + 11 H 0.075810 + 12 H 0.076427 + 13 H 0.081645 + 14 C -0.075505 + 15 H 0.076427 + 16 C -0.157179 + 17 H 0.075810 + 18 H 0.081645 + 19 C -0.078287 + 20 H 0.079332 + Sum of Mulliken charges= 0.00000 + Atomic charges with hydrogens summed into heavy atoms: + 1 + 1 C -0.005506 + 2 C 0.003263 + 3 C 0.001045 + 4 C -0.005506 + 5 C 0.003263 + 6 H 0.000000 + 7 H 0.000000 + 8 H 0.000000 + 9 C 0.000921 + 10 C 0.000277 + 11 H 0.000000 + 12 H 0.000000 + 13 H 0.000000 + 14 C 0.000921 + 15 H 0.000000 + 16 C 0.000277 + 17 H 0.000000 + 18 H 0.000000 + 19 C 0.001045 + 20 H 0.000000 + Sum of Mulliken charges= 0.00000 + Electronic spatial extent (au): = 1807.2785 + Charge= 0.0000 electrons + Dipole moment (field-independent basis, Debye): + X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 + Quadrupole moment (field-independent basis, Debye-Ang): + XX= -50.2519 YY= -51.2319 ZZ= -58.5775 + XY= -0.1317 XZ= 0.0000 YZ= 0.0000 + Traceless Quadrupole moment (field-independent basis, Debye-Ang): + XX= 3.1018 YY= 2.1219 ZZ= -5.2237 + XY= -0.1317 XZ= 0.0000 YZ= 0.0000 + Octapole moment (field-independent basis, Debye-Ang**2): + XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 + XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 + YYZ= 0.0000 XYZ= 0.0000 + Hexadecapole moment (field-independent basis, Debye-Ang**3): + XXXX= -335.2057 YYYY= -1797.3165 ZZZZ= -47.5508 XXXY= -28.1872 + XXXZ= 0.0000 YYYX= -30.3274 YYYZ= 0.0000 ZZZX= 0.0000 + ZZZY= 0.0000 XXYY= -360.1881 XXZZ= -73.0338 YYZZ= -353.7214 + XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -9.0689 + N-N= 4.500797822045D+02 E-N=-1.784836927220D+03 KE= 3.759826135822D+02 + Symmetry AG KE= 1.814644274824D+02 + Symmetry BG KE= 7.825291742140D+00 + Symmetry AU KE= 4.692613905855D+00 + Symmetry BU KE= 1.820002804518D+02 + No NMR shielding tensors so no spin-rotation constants. + Leave Link 601 at Sun Apr 7 14:59:01 2024, MaxMem= 6291456 cpu: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g03E.01/g03/l9999.exe) + Final structure in terms of initial Z-matrix: + C + C,1,B1 + C,2,B2,1,A1 + C,3,B3,2,A2,1,D1,0 + C,4,B4,3,A3,2,D2,0 + H,2,B5,1,A4,5,D3,0 + H,3,B6,2,A5,1,D4,0 + H,5,B7,4,A6,3,D5,0 + C,4,B8,3,A7,2,D6,0 + C,9,B9,4,A8,3,D7,0 + H,10,B10,9,A9,4,D8,0 + H,9,B11,4,A10,3,D9,0 + H,10,B12,9,A11,4,D10,0 + C,1,B13,2,A12,3,D11,0 + H,14,B14,1,A13,2,D12,0 + C,14,B15,1,A14,2,D13,0 + H,16,B16,14,A15,1,D14,0 + H,16,B17,14,A16,1,D15,0 + C,5,B18,4,A17,3,D16,0 + H,19,B19,5,A18,4,D17,0 + Variables: + B1=1.41269003 + B2=1.4005774 + B3=1.40587388 + B4=1.41269003 + B5=1.0959176 + B6=1.09729575 + B7=1.0959176 + B8=1.49491083 + B9=1.34497629 + B10=1.09896962 + B11=1.09934513 + B12=1.08478149 + B13=1.49491083 + B14=1.09934513 + B15=1.34497629 + B16=1.09896962 + B17=1.08478149 + B18=1.4005774 + B19=1.09729575 + A1=120.5302963 + A2=119.82731956 + A3=119.64238414 + A4=119.46659264 + A5=119.92407961 + A6=119.46659264 + A7=119.71627354 + A8=123.59469806 + A9=118.91439784 + A10=115.3273418 + A11=122.53849021 + A12=120.64134232 + A13=115.3273418 + A14=123.59469806 + A15=118.91439784 + A16=122.53849021 + A17=120.5302963 + A18=119.92407961 + D1=0. + D2=0. + D3=180. + D4=180. + D5=180. + D6=180. + D7=180. + D8=0. + D9=0. + D10=180. + D11=180. + D12=180. + D13=0. + D14=0. + D15=180. + D16=0. + D17=180. + + + ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; + FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY + THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. + + -- TIMOTHY FERRIS, "GALAXIES" + Error termination request processed by link 9999. + Error termination via Lnk1e in /home/eric/data/opt/apps/gaussian/g03E.01/g03/l9999.exe at Sun Apr 7 14:59:02 2024. + Job cpu time: 0 days 0 hours 0 minutes 18.3 seconds. + File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 diff --git a/FChk/Gaussian16/dvb_gopt_unconverged.fchk b/FChk/Gaussian16/dvb_gopt_unconverged.fchk new file mode 100644 index 0000000..8b2cf21 --- /dev/null +++ b/FChk/Gaussian16/dvb_gopt_unconverged.fchk @@ -0,0 +1,4220 @@ +dvb not allowed to optimize fully +FOpt RB3LYP STO-3G +Number of atoms I 20 +Info1-9 I N= 9 + 82 82 0 0 0 110 + 2 18 -502 +Full Title C N= 3 +dvb not allowed to optimize fully +Route C N= 4 +#p b3lyp/sto-3g opt(maxcycles=5,maxstep=1) +Charge I 0 +Multiplicity I 1 +Number of electrons I 70 +Number of alpha electrons I 35 +Number of beta electrons I 35 +Number of basis functions I 60 +Number of independent functions I 60 +Number of point charges in /Mol/ I 0 +Number of translation vectors I 0 +Atomic numbers I N= 20 + 6 6 6 6 6 1 + 1 1 6 6 1 1 + 1 6 1 6 1 1 + 6 1 +Nuclear charges R N= 20 + 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 + 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 +Current cartesian coordinates R N= 60 + -5.21014111E-01 2.66066617E+00 4.11714545E-31 2.00431848E+00 1.74843894E+00 + 3.25654679E-31 2.51130000E+00 -8.53383025E-01 -5.73887737E-32 5.21014111E-01 + -2.66066617E+00 5.31392875E-31 -2.00431848E+00 -1.74843894E+00 2.91772227E-31 + 3.57970769E+00 3.09952714E+00 9.59425991E-31 4.47773588E+00 -1.51946054E+00 + 2.32731466E-32 -3.57970769E+00 -3.09952714E+00 -1.19002631E-31 1.15348234E+00 + -5.42076472E+00 -5.01196299E-31 -5.21014111E-01 -7.33122110E+00 -1.47142818E-30 + -2.56472577E+00 -6.99660468E+00 -2.31563655E-30 3.19026992E+00 -5.84026548E+00 + -2.46692357E-31 9.60618268E-02 -9.30900177E+00 -1.64762521E-30 -1.15348234E+00 + 5.42076472E+00 -1.67352212E-31 -3.19026992E+00 5.84026548E+00 4.18567206E-31 + 5.21014111E-01 7.33122110E+00 -1.17624657E-32 2.56472577E+00 6.99660468E+00 + 7.72289711E-31 -9.60618268E-02 9.30900177E+00 -5.64270142E-31 -2.51130000E+00 + 8.53383025E-01 7.68349066E-32 -4.47773588E+00 1.51946054E+00 -1.51738433E-31 +Number of symbols in /Mol/ I 0 +Force Field I 0 +Atom Types C N= 20 + + + + +Int Atom Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +MM charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Integer atomic weights I N= 20 + 12 12 12 12 12 1 + 1 1 12 12 1 1 + 1 12 1 12 1 1 + 12 1 +Real atomic weights R N= 20 + 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 + 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.20000000E+01 + 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 + 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 +Atom fragment info I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom residue num I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Nuclear spins I N= 20 + 0 0 0 0 0 1 + 1 1 0 0 1 1 + 1 0 1 0 1 1 + 0 1 +Nuclear ZEff R N= 20 + -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 + -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -3.60000000E+00 + -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 + -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 +Nuclear ZNuc R N= 20 + 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 6.00000000E+00 + 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 + 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 +Nuclear QMom R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Nuclear GFac R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 0.00000000E+00 + 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 + 0.00000000E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 +MicOpt I N= 20 + -1 -1 -1 -1 -1 -1 + -1 -1 -1 -1 -1 -1 + -1 -1 -1 -1 -1 -1 + -1 -1 +Number of residues I 0 +Number of secondary structures I 0 +Redundant internal dimensions I N= 4 + 90 20 30 40 +Redundant internal coordinate indices I N= 360 + 1 2 0 0 1 14 + 0 0 1 19 0 0 + 2 3 0 0 2 6 + 0 0 3 4 0 0 + 3 7 0 0 4 5 + 0 0 4 9 0 0 + 5 8 0 0 5 19 + 0 0 9 10 0 0 + 9 12 0 0 10 11 + 0 0 10 13 0 0 + 14 15 0 0 14 16 + 0 0 16 17 0 0 + 16 18 0 0 19 20 + 0 0 2 1 14 0 + 2 1 19 0 14 1 + 19 0 1 2 3 0 + 1 2 6 0 3 2 + 6 0 2 3 4 0 + 2 3 7 0 4 3 + 7 0 3 4 5 0 + 3 4 9 0 5 4 + 9 0 4 5 8 0 + 4 5 19 0 8 5 + 19 0 4 9 10 0 + 4 9 12 0 10 9 + 12 0 9 10 11 0 + 9 10 13 0 11 10 + 13 0 1 14 15 0 + 1 14 16 0 15 14 + 16 0 14 16 17 0 + 14 16 18 0 17 16 + 18 0 1 19 5 0 + 1 19 20 0 5 19 + 20 0 14 1 2 3 + 14 1 2 6 19 1 + 2 3 19 1 2 6 + 2 1 14 15 2 1 + 14 16 19 1 14 15 + 19 1 14 16 2 1 + 19 5 2 1 19 20 + 14 1 19 5 14 1 + 19 20 1 2 3 4 + 1 2 3 7 6 2 + 3 4 6 2 3 7 + 2 3 4 5 2 3 + 4 9 7 3 4 5 + 7 3 4 9 3 4 + 5 8 3 4 5 19 + 9 4 5 8 9 4 + 5 19 3 4 9 10 + 3 4 9 12 5 4 + 9 10 5 4 9 12 + 4 5 19 1 4 5 + 19 20 8 5 19 1 + 8 5 19 20 4 9 + 10 11 4 9 10 13 + 12 9 10 11 12 9 + 10 13 1 14 16 17 + 1 14 16 18 15 14 + 16 17 15 14 16 18 +Redundant internal coordinates R N= 90 + 2.68504436E+00 2.83163558E+00 2.68840293E+00 2.65075608E+00 2.07540129E+00 + 2.68840293E+00 2.07618143E+00 2.68504436E+00 2.83163558E+00 2.07540129E+00 + 2.65075608E+00 2.54042948E+00 2.07953950E+00 2.07092383E+00 2.07181058E+00 + 2.07953950E+00 2.54042948E+00 2.07092383E+00 2.07181058E+00 2.07618143E+00 + 2.14269890E+00 2.05770218E+00 2.08278423E+00 2.10988571E+00 2.08604582E+00 + 2.08725377E+00 2.11559742E+00 2.08983480E+00 2.07775309E+00 2.05770218E+00 + 2.08278423E+00 2.14269890E+00 2.08604582E+00 2.10988571E+00 2.08725377E+00 + 2.19666116E+00 1.99917598E+00 2.08734817E+00 2.12817996E+00 2.11948608E+00 + 2.03551927E+00 1.99917598E+00 2.19666116E+00 2.08734817E+00 2.12817996E+00 + 2.11948608E+00 2.03551927E+00 2.11559742E+00 2.07775309E+00 2.08983480E+00 + 3.14159265E+00 -0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 + -0.00000000E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 + 3.14159265E+00 -0.00000000E+00 -0.00000000E+00 3.14159265E+00 3.14159265E+00 + 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 -0.00000000E+00 + 3.14159265E+00 -0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 + 0.00000000E+00 -0.00000000E+00 3.14159265E+00 -0.00000000E+00 3.14159265E+00 + 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 + -0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 -0.00000000E+00 +ZRed-IntVec I N= 90 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 +ZRed-FPVec R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +ZRed-Constraint1 R N= 90 + 2.62966729E+00 2.80784956E+00 2.58170683E+00 2.62520753E+00 2.06909893E+00 + 2.58170604E+00 2.07112094E+00 2.62966729E+00 2.80784956E+00 2.06909893E+00 + 2.62520753E+00 2.53776990E+00 2.07548620E+00 2.08540726E+00 2.02200695E+00 + 2.07548620E+00 2.53776990E+00 2.08540726E+00 2.02200695E+00 2.07112094E+00 + 2.09248170E+00 2.09677398E+00 2.09392962E+00 2.09894378E+00 2.09263703E+00 + 2.09160450E+00 2.08746754E+00 2.09342260E+00 2.10229516E+00 2.09677416E+00 + 2.09392945E+00 2.09248170E+00 2.09263703E+00 2.09894378E+00 2.09160450E+00 + 2.15725645E+00 2.01608131E+00 2.10984755E+00 2.08686872E+00 2.13526443E+00 + 2.06105216E+00 2.01608131E+00 2.15725645E+00 2.10984755E+00 2.08686872E+00 + 2.13526443E+00 2.06105216E+00 2.08746737E+00 2.10229533E+00 2.09342260E+00 + 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 + 0.00000000E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 + 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 + 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 + 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 + 0.00000000E+00 0.00000000E+00 3.14159265E+00 0.00000000E+00 3.14159265E+00 + 3.14159265E+00 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 + 0.00000000E+00 0.00000000E+00 3.14159265E+00 3.14159265E+00 0.00000000E+00 +ZRed-Constraint2 R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +SymInf integers I N= 26 + 2 4 1 1 1 -1 + -1 1 1 1 -1 -1 + -1 -1 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +RotTr to input orientation R N= 12 + -2.97644744E-01 -1.62860187E-16 9.54676703E-01 -9.54676703E-01 -6.52393854E-16 + -2.97644744E-01 6.71299692E-16 -1.00000000E+00 3.87027752E-17 2.25012419E+00 + -1.50728780E-31 1.32821546E+00 +Number of contracted shells I 30 +Number of primitive shells I 90 +Pure/Cartesian d shells I 0 +Pure/Cartesian f shells I 0 +Highest angular momentum I 1 +Largest degree of contraction I 3 +Shell types I N= 30 + 0 -1 0 -1 0 -1 + 0 -1 0 -1 0 0 + 0 0 -1 0 -1 0 + 0 0 0 -1 0 0 + -1 0 0 0 -1 0 +Number of primitives per shell I N= 30 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 +Shell to atom map I N= 30 + 1 1 2 2 3 3 + 4 4 5 5 6 7 + 8 9 9 10 10 11 + 12 13 14 14 15 16 + 16 17 18 19 19 20 +Primitive exponents R N= 90 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 + 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 + 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 1.30450963E+01 + 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 + 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 + 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 + 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 + 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 + 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 + 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 + 1.68855404E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 + 6.83483096E-01 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 +Contraction coefficients R N= 90 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 + 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 + 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 + 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 + 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 + 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 + 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 +P(S=P) Contraction coefficients R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 + 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 + 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 + 6.07683719E-01 3.91957393E-01 0.00000000E+00 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-1.54870640E-01 + 7.64802077E-02 7.69989479E-02 7.95599670E-02 -7.62541396E-02 7.69989479E-02 + -1.54870640E-01 7.64802077E-02 7.95599670E-02 -7.68788147E-02 7.77007381E-02 +Optimization MaxStp I 120 +Optimization Job offset I 0 +Optimization Num results per geometry I 2 +Optimization Num geometry variables I 60 +Opt point 1 Results for each geome R N= 10 + -3.82294280E+02 0.00000000E+00 -3.82295408E+02 0.00000000E+00 -3.82297719E+02 + 0.00000000E+00 -3.82304540E+02 0.00000000E+00 -3.82308147E+02 0.00000000E+00 +Opt point 1 Geometries R N= 300 + -4.61852303E-01 2.57175186E+00 -4.92529191E-32 2.00333991E+00 1.65634082E+00 + -2.75729772E-32 2.45418931E+00 -9.29862844E-01 -1.22017177E-33 4.61852303E-01 + -2.57175186E+00 7.39048224E-32 -2.00333991E+00 -1.65634082E+00 -1.60341099E-33 + 3.59463388E+00 2.97882103E+00 -9.58639815E-32 4.39972102E+00 -1.64010809E+00 + 1.91264749E-31 -3.59463388E+00 -2.97882103E+00 -1.01351245E-31 9.26183820E-01 + -5.34094199E+00 1.74194188E-31 -9.26183472E-01 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2.85816907E-30 -1.15348234E+00 + 5.42076472E+00 9.06121070E-32 -3.19026992E+00 5.84026548E+00 4.48394183E-31 + 5.21014111E-01 7.33122110E+00 -8.25961870E-32 2.56472577E+00 6.99660468E+00 + -5.50263268E-31 -9.60618268E-02 9.30900177E+00 7.56971047E-32 -2.51130000E+00 + 8.53383025E-01 1.09306498E-31 -4.47773588E+00 1.51946054E+00 2.13691370E-31 +Opt point 1 Gradient at each geome R N= 300 + -1.81168118E-02 -4.70880119E-02 1.66012633E-30 -2.48973270E-02 1.55979664E-03 + -2.58836216E-31 -4.12431660E-02 -2.59252647E-02 -2.32847094E-30 1.81168118E-02 + 4.70880119E-02 -4.89455381E-32 2.48973270E-02 -1.55979664E-03 2.56360821E-30 + -9.31256477E-04 1.51277084E-03 -2.58894845E-31 -1.02872606E-03 1.11178845E-03 + 8.28123170E-31 9.31256477E-04 -1.51277084E-03 -5.59024841E-31 9.21957481E-04 + 1.07251402E-02 7.20598628E-33 6.07862829E-03 -2.27980251E-02 -2.23476526E-31 + -5.67984936E-03 8.89487362E-03 6.99327951E-32 -7.65882423E-04 1.57952781E-03 + 2.75602485E-31 -2.93627657E-03 2.18560596E-02 1.00168407E-31 -9.21957481E-04 + -1.07251402E-02 -5.34906349E-31 7.65882423E-04 -1.57952781E-03 -4.68204215E-31 + -6.07862829E-03 2.27980251E-02 3.47339134E-31 5.67984936E-03 -8.89487362E-03 + 4.16577252E-33 2.93627657E-03 -2.18560596E-02 -1.66709797E-31 4.12431660E-02 + 2.59252647E-02 -5.71478389E-31 1.02872606E-03 -1.11178845E-03 -4.35254144E-31 + -1.74421455E-02 -4.55766803E-02 -1.30954819E-29 -2.37913973E-02 1.67023368E-03 + -5.27004402E-31 -3.95435433E-02 -2.50554093E-02 9.92910240E-30 1.74421455E-02 + 4.55766803E-02 -1.36434737E-29 2.37913973E-02 -1.67023368E-03 -3.07442972E-30 + -9.51090064E-04 1.29994261E-03 8.03755256E-31 -1.00746032E-03 1.10173078E-03 + -2.53585196E-31 9.51090064E-04 -1.29994261E-03 1.20368140E-30 9.06138875E-04 + 1.00866003E-02 7.00715778E-30 5.88595000E-03 -2.21630936E-02 -5.69223327E-31 + -5.36998182E-03 8.48980884E-03 2.02995760E-31 -7.73631838E-04 1.51717756E-03 + 7.23820640E-31 -2.89050685E-03 2.09861596E-02 1.16546879E-30 -9.06138875E-04 + 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-1.61265963E-03 8.44095041E-31 + -3.43929181E-03 1.98507045E-02 1.82365601E-30 4.45466000E-03 -1.01659064E-02 + 4.00825102E-31 1.83144969E-03 -1.77610908E-02 2.12568066E-31 2.72071050E-02 + 2.07357607E-02 6.72947460E-31 7.41071066E-04 -1.46993661E-03 6.54139764E-31 + -3.48249452E-03 -1.61335845E-02 -6.34217632E-30 -4.84457235E-03 5.08213619E-03 + 2.72945814E-30 -6.66969189E-03 -1.07896156E-02 4.44196770E-30 3.48249452E-03 + 1.61335845E-02 -7.72846842E-30 4.84457235E-03 -5.08213619E-03 2.58857565E-30 + -1.05728469E-03 1.50364869E-03 -6.15050599E-31 -1.83838001E-04 1.13164804E-03 + -1.70735488E-32 1.05728469E-03 -1.50364869E-03 -1.12569160E-30 2.06564688E-03 + 3.50573444E-03 -6.25815546E-31 -7.68256438E-04 -1.23234859E-02 6.28036083E-30 + -1.18517153E-03 8.02542856E-03 -2.14201842E-30 -3.89277950E-05 1.31506243E-03 + -8.69999825E-31 -3.76637860E-04 8.18679012E-03 -7.96644642E-31 -2.06564688E-03 + -3.50573444E-03 -1.02160373E-30 3.89277950E-05 -1.31506243E-03 1.39681564E-30 + 7.68256438E-04 1.23234859E-02 1.12653124E-30 1.18517153E-03 -8.02542856E-03 + 8.97596243E-31 3.76637860E-04 -8.18679012E-03 -9.52078088E-32 6.66969189E-03 + 1.07896156E-02 2.03845348E-30 1.83838001E-04 -1.13164804E-03 -1.18821844E-31 + 8.00033667E-04 -1.26241380E-04 -1.44894885E-29 -4.66003739E-04 3.16814225E-04 + -9.51824716E-30 5.83876379E-04 -3.64270494E-04 1.61134028E-29 -8.00033667E-04 + 1.26241380E-04 -2.10549809E-29 4.66003739E-04 -3.16814225E-04 6.79111930E-30 + 6.47971627E-05 9.78083222E-04 1.84282486E-30 -1.28897107E-05 -1.12999874E-04 + -3.01585159E-31 -6.47971627E-05 -9.78083222E-04 -9.38635477E-31 7.89773352E-04 + -9.38578909E-04 -7.17326237E-30 -1.23477040E-03 -3.83377140E-04 2.71253421E-30 + 1.03345215E-04 1.41908401E-03 2.90770844E-30 2.40319988E-04 5.10283964E-04 + 1.09564209E-30 4.08399570E-04 -1.08981699E-04 2.16548030E-30 -7.89773352E-04 + 9.38578909E-04 6.30334378E-30 -2.40319988E-04 -5.10283964E-04 1.64996869E-30 + 1.23477040E-03 3.83377140E-04 5.34902617E-30 -1.03345215E-04 -1.41908401E-03 + -9.94362237E-31 -4.08399570E-04 1.08981699E-04 1.68016948E-30 -5.83876379E-04 + 3.64270494E-04 5.04805076E-30 1.28897107E-05 1.12999874E-04 8.10953236E-31 +Optimization Number of geometries I N= 1 + 5 +ONIOM Charges I N= 16 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +ONIOM Multiplicities I N= 16 + 1 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 +Atom Layers I N= 20 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 1 1 1 1 + 1 1 +Atom Modifiers I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Force Field I 0 +Atom Modified Types C N= 20 + + + + +Int Atom Modified Types I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Link Atoms I N= 20 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 0 0 0 0 + 0 0 +Atom Modified MM Charges R N= 20 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 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0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Gaussian Version C N= 2 +ES64L-G16RevA.03 diff --git a/FChk/Gaussian16/dvb_sp_unconverged.out b/FChk/Gaussian16/dvb_sp_unconverged.out new file mode 100644 index 0000000..a242d4e --- /dev/null +++ b/FChk/Gaussian16/dvb_sp_unconverged.out @@ -0,0 +1,396 @@ + Entering Gaussian System, Link 0=g16 + Initial command: + /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe "/tmp/Gau-3987539.inp" -scrdir="/tmp/" + Entering Link 1 = /home/eric/data/opt/apps/gaussian/g16A.03/g16/l1.exe PID= 3987540. + + 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-Apr-2024 + ****************************************** + %chk=dvb_sp_unconverged.chk + ------------------------------- + #p b3lyp/sto-3g scf(maxcycle=4) + ------------------------------- + 1/38=1,172=1/1; + 2/12=2,17=6,18=5,40=1/2; + 3/6=3,11=2,25=1,30=1,74=-5/1,2,3; + 4//1; + 5/5=2,7=4,38=5/2; + 6/7=2,8=2,9=2,10=2,28=1/1; + 99/5=1,9=1/99; + Leave Link 1 at Sun Apr 7 14:48:30 2024, MaxMem= 0 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l101.exe) + ------------------------------------- + dvb scf not allowed to converge fully + ------------------------------------- + Symbolic Z-matrix: + Charge = 0 Multiplicity = 1 + C 0.26945 1.41012 0. + C -1.06479 0.92066 0. + C -1.32539 -0.45706 0. + C -0.26945 -1.41012 0. + C 1.06479 -0.92066 0. + H -1.90447 1.62752 0. + H -2.36476 -0.81304 0. + H 1.90447 -1.62752 0. + C -0.60369 -2.86996 0. + C 0.26945 -3.89207 0. + H 1.35518 -3.74231 0. + H -1.68186 -3.09015 0. + H -0.07425 -4.93303 0. + C 0.60369 2.86996 0. + H 1.68186 3.09015 0. + C -0.26945 3.89207 0. + H -1.35518 3.74231 0. + H 0.07425 4.93303 0. + C 1.32539 0.45706 0. + H 2.36476 0.81304 0. + + ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 + MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 + NAtoms= 20 NQM= 20 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 12 12 12 12 1 1 1 12 12 + AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 + NucSpn= 0 0 0 0 0 1 1 1 0 0 + 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 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 + AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 + + Atom 11 12 13 14 15 16 17 18 19 20 + IAtWgt= 1 1 1 12 1 12 1 1 12 1 + AtmWgt= 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 + NucSpn= 1 1 1 0 1 0 1 1 0 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= 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 0.0000000 2.7928460 + AtZNuc= 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 6.0000000 1.0000000 + Leave Link 101 at Sun Apr 7 14:48:30 2024, MaxMem= 104857600 cpu: 0.1 elap: 0.1 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l202.exe) + Input orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.269445 1.410118 0.000000 + 2 6 0 -1.064785 0.920662 0.000000 + 3 6 0 -1.325389 -0.457058 0.000000 + 4 6 0 -0.269445 -1.410118 0.000000 + 5 6 0 1.064785 -0.920662 0.000000 + 6 1 0 -1.904470 1.627522 0.000000 + 7 1 0 -2.364759 -0.813041 0.000000 + 8 1 0 1.904470 -1.627522 0.000000 + 9 6 0 -0.603688 -2.869960 0.000000 + 10 6 0 0.269445 -3.892070 0.000000 + 11 1 0 1.355175 -3.742314 0.000000 + 12 1 0 -1.681859 -3.090152 0.000000 + 13 1 0 -0.074247 -4.933029 0.000000 + 14 6 0 0.603688 2.869960 0.000000 + 15 1 0 1.681859 3.090152 0.000000 + 16 6 0 -0.269445 3.892070 0.000000 + 17 1 0 -1.355175 3.742314 0.000000 + 18 1 0 0.074247 4.933029 0.000000 + 19 6 0 1.325389 0.457058 0.000000 + 20 1 0 2.364759 0.813041 0.000000 + --------------------------------------------------------------------- + Distance matrix (angstroms): + 1 2 3 4 5 + 1 C 0.000000 + 2 C 1.421174 0.000000 + 3 C 2.455574 1.402151 0.000000 + 4 C 2.871260 2.462743 1.422442 0.000000 + 5 C 2.462743 2.815234 2.434720 1.421174 0.000000 + 6 H 2.184759 1.097598 2.163518 3.449719 3.912763 + 7 H 3.446950 2.166947 1.098642 2.178725 3.431232 + 8 H 3.449719 3.912763 3.435400 2.184759 1.097598 + 9 C 4.368229 3.818563 2.518521 1.497617 2.565846 + 10 C 5.302188 4.994253 3.787189 2.539781 3.076009 + 11 H 5.265583 5.253528 4.240086 2.842275 2.836555 + 12 H 4.905101 4.058006 2.657114 2.194864 3.500106 + 13 H 6.352451 5.936907 4.647545 3.528315 4.170909 + 14 C 1.497617 2.565846 3.845827 4.368229 3.818563 + 15 H 2.194864 3.500106 4.650402 4.905101 4.058006 + 16 C 2.539781 3.076009 4.475481 5.302188 4.994253 + 17 H 2.842275 2.836555 4.199478 5.265583 5.253528 + 18 H 3.528315 4.170909 5.568844 6.352451 5.936907 + 19 C 1.422442 2.434720 2.803967 2.455574 1.402151 + 20 H 2.178725 3.431232 3.902607 3.446950 2.166947 + 6 7 8 9 10 + 6 H 0.000000 + 7 H 2.483589 0.000000 + 8 H 5.010323 4.346228 0.000000 + 9 C 4.681814 2.707820 2.799019 0.000000 + 10 C 5.932268 4.052092 2.793114 1.344273 0.000000 + 11 H 6.281753 4.734823 2.184965 2.144329 1.096009 + 12 H 4.722923 2.377307 3.873118 1.100426 2.109659 + 13 H 6.811061 4.713889 3.852492 2.129921 1.096230 + 14 C 2.799019 4.730346 4.681814 5.865530 6.770286 + 15 H 3.873118 5.622280 4.722923 6.383311 7.123646 + 16 C 2.793114 5.150574 5.932268 6.770286 7.802771 + 17 H 2.184965 4.665889 6.281753 6.654840 7.805332 + 18 H 3.852492 6.242281 6.811061 7.832384 8.827257 + 19 C 3.435400 3.902607 2.163518 3.845827 4.475481 + 20 H 4.346228 5.001248 2.483589 4.730346 5.150574 + 11 12 13 14 15 + 11 H 0.000000 + 12 H 3.106266 0.000000 + 13 H 1.860390 2.445529 0.000000 + 14 C 6.654840 6.383311 7.832384 0.000000 + 15 H 6.840271 7.036388 8.213120 1.100426 0.000000 + 16 C 7.805332 7.123646 8.827257 1.344273 2.109659 + 17 H 7.960255 6.840271 8.769399 2.144329 3.106266 + 18 H 8.769399 8.213120 9.867175 2.129921 2.445529 + 19 C 4.199478 4.650402 5.568844 2.518521 2.657114 + 20 H 4.665889 5.622280 6.242281 2.707820 2.377307 + 16 17 18 19 20 + 16 C 0.000000 + 17 H 1.096009 0.000000 + 18 H 1.096230 1.860390 0.000000 + 19 C 3.787189 4.240086 4.647545 0.000000 + 20 H 4.052092 4.734823 4.713889 1.098642 0.000000 + Stoichiometry C10H10 + Framework group C2H[SGH(C10H10)] + Deg. of freedom 19 + Full point group C2H NOp 4 + Largest Abelian subgroup C2H NOp 4 + Largest concise Abelian subgroup C2 NOp 2 + Standard orientation: + --------------------------------------------------------------------- + Center Atomic Atomic Coordinates (Angstroms) + Number Number Type X Y Z + --------------------------------------------------------------------- + 1 6 0 0.269445 -1.410118 -0.000000 + 2 6 0 -1.064785 -0.920662 -0.000000 + 3 6 0 -1.325389 0.457058 0.000000 + 4 6 0 -0.269445 1.410118 -0.000000 + 5 6 0 1.064785 0.920662 -0.000000 + 6 1 0 -1.904470 -1.627522 -0.000000 + 7 1 0 -2.364759 0.813041 0.000000 + 8 1 0 1.904470 1.627522 -0.000000 + 9 6 0 -0.603688 2.869960 0.000000 + 10 6 0 0.269445 3.892070 0.000000 + 11 1 0 1.355175 3.742314 0.000000 + 12 1 0 -1.681859 3.090152 0.000000 + 13 1 0 -0.074247 4.933029 0.000000 + 14 6 0 0.603688 -2.869960 0.000000 + 15 1 0 1.681859 -3.090152 0.000000 + 16 6 0 -0.269445 -3.892070 0.000000 + 17 1 0 -1.355175 -3.742314 0.000000 + 18 1 0 0.074247 -4.933029 0.000000 + 19 6 0 1.325389 -0.457058 0.000000 + 20 1 0 2.364759 -0.813041 0.000000 + --------------------------------------------------------------------- + Rotational constants (GHZ): 4.6266359 0.6849065 0.5965900 + Leave Link 202 at Sun Apr 7 14:48:30 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l301.exe) + Standard basis: STO-3G (5D, 7F) + Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. + There are 25 symmetry adapted cartesian basis functions of AG symmetry. + There are 5 symmetry adapted cartesian basis functions of BG symmetry. + There are 5 symmetry adapted cartesian basis functions of AU symmetry. + There are 25 symmetry adapted cartesian basis functions of BU symmetry. + There are 25 symmetry adapted basis functions of AG symmetry. + There are 5 symmetry adapted basis functions of BG symmetry. + There are 5 symmetry adapted basis functions of AU symmetry. + There are 25 symmetry adapted basis functions of BU symmetry. + 60 basis functions, 180 primitive gaussians, 60 cartesian basis functions + 35 alpha electrons 35 beta electrons + nuclear repulsion energy 445.8952119585 Hartrees. + IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 + ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 + IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 + NAtoms= 20 NActive= 20 NUniq= 10 SFac= 4.00D+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 Sun Apr 7 14:48:30 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/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= 60 RedAO= T EigKep= 1.81D-01 NBF= 25 5 5 25 + NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 25 5 5 25 + 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= 59 59 59 59 59 MxSgAt= 20 MxSgA2= 20. + Leave Link 302 at Sun Apr 7 14:48:31 2024, MaxMem= 104857600 cpu: 0.3 elap: 0.3 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l303.exe) + DipDrv: MaxL=1. + Leave Link 303 at Sun Apr 7 14:48:31 2024, MaxMem= 104857600 cpu: 0.0 elap: 0.0 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l401.exe) + ExpMin= 1.69D-01 ExpMax= 7.16D+01 ExpMxC= 7.16D+01 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. + Harris En= -382.205679244189 + JPrj=0 DoOrth=F DoCkMO=F. + Initial guess orbital symmetries: + Occupied (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) + (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (BU) (BU) (AG) (AU) (BU) (AG) + (AG) (BG) (AU) (BG) (BG) + Virtual (AU) (AU) (BG) (AU) (BG) (AG) (BU) (BU) (AG) (AG) + (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) + (AG) (AG) (BU) (AG) (BU) + The electronic state of the initial guess is 1-AG. + Leave Link 401 at Sun Apr 7 14:48:31 2024, MaxMem= 104857600 cpu: 0.6 elap: 0.6 + (Enter /home/eric/data/opt/apps/gaussian/g16A.03/g16/l502.exe) + Keep R1 ints in memory in symmetry-blocked form, NReq=2566210. + 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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 + Petite list used in FoFCou. + Closed shell SCF: + Using DIIS extrapolation, IDIIS= 1040. + NGot= 104857600 LenX= 104337807 LenY= 104334147 + Requested convergence on RMS density matrix=1.00D-08 within 4 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= -382.254547161634 + DIIS: error= 1.76D-02 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.254547161634 IErMin= 1 ErrMin= 1.76D-02 + ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-02 BMatP= 3.90D-02 + IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.191 Goal= None Shift= 0.000 + GapD= 0.191 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. + Damping current iteration by 5.00D-01 + RMSDP=7.80D-03 MaxDP=9.48D-02 OVMax= 3.59D-02 + + Failed to achieve initial convergence to 1.0D-08 in 1 cycles. + Switch to full accuracy anyway. + Cycle 2 Pass 1 IDiag 1: + E= -382.283408903273 Delta-E= -0.028861741639 Rises=F Damp=T + DIIS: error= 5.39D-03 at cycle 1 NSaved= 1. + NSaved= 1 IEnMin= 1 EnMin= -382.283408903273 IErMin= 1 ErrMin= 5.39D-03 + ErrMax= 5.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-03 BMatP= 3.09D-03 + IDIUse=3 WtCom= 9.46D-01 WtEn= 5.39D-02 + Coeff-Com: 0.100D+01 + Coeff-En: 0.100D+01 + Coeff: 0.100D+01 + Gap= 0.191 Goal= None Shift= 0.000 + RMSDP=7.80D-03 MaxDP=9.48D-02 DE=-2.89D-02 OVMax= 4.26D-02 + + Cycle 3 Pass 1 IDiag 1: + E= -382.305853728509 Delta-E= -0.022444825237 Rises=F Damp=F + DIIS: error= 5.60D-03 at cycle 2 NSaved= 2. + NSaved= 2 IEnMin= 2 EnMin= -382.305853728509 IErMin= 1 ErrMin= 5.39D-03 + ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-03 BMatP= 3.09D-03 + IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02 + Coeff-Com: 0.413D+00 0.587D+00 + Coeff-En: 0.000D+00 0.100D+01 + Coeff: 0.390D+00 0.610D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=1.42D-03 MaxDP=3.27D-02 DE=-2.24D-02 OVMax= 2.51D-02 + + Cycle 4 Pass 1 IDiag 1: + E= -382.307260193911 Delta-E= -0.001406465402 Rises=F Damp=F + DIIS: error= 4.35D-03 at cycle 3 NSaved= 3. + NSaved= 3 IEnMin= 3 EnMin= -382.307260193911 IErMin= 3 ErrMin= 4.35D-03 + ErrMax= 4.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-04 BMatP= 1.75D-03 + IDIUse=3 WtCom= 9.56D-01 WtEn= 4.35D-02 + Coeff-Com: 0.137D+00 0.399D+00 0.464D+00 + Coeff-En: 0.000D+00 0.309D+00 0.691D+00 + Coeff: 0.131D+00 0.395D+00 0.474D+00 + Gap= 0.190 Goal= None Shift= 0.000 + RMSDP=6.24D-04 MaxDP=1.56D-02 DE=-1.41D-03 OVMax= 1.27D-02 + + >>>>>>>>>> Convergence criterion not met. + SCF Done: E(RB3LYP) = -382.307260194 A.U. after 5 cycles + NFock= 4 Conv=0.62D-03 -V/T= 2.0172 + KE= 3.758584123180D+02 PE=-1.776542317566D+03 EE= 5.724814330956D+02 + Convergence failure -- run terminated. + Error termination via Lnk1e in /home/eric/data/opt/apps/gaussian/g16A.03/g16/l502.exe at Sun Apr 7 14:48:33 2024. + Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds. + Elapsed time: 0 days 0 hours 0 minutes 2.4 seconds. + File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 diff --git a/FChk/QChem5.3/dvb_gopt_unconverged.in.fchk b/FChk/QChem5.3/dvb_gopt_unconverged.in.fchk new file mode 100644 index 0000000..96f12c3 --- /dev/null +++ b/FChk/QChem5.3/dvb_gopt_unconverged.in.fchk @@ -0,0 +1,1674 @@ +Jobname.Temp +FOPT R STO-3G +Number of atoms I 20 +Charge I 0 +Multiplicity I 1 +Number of electrons I 70 +Number of alpha electrons I 35 +Number of beta electrons I 35 +Atomic numbers I N= 20 + 6 6 6 6 6 6 + 1 1 1 1 6 6 + 1 1 1 6 6 1 + 1 1 +Current cartesian coordinates R N= 60 + 2.58290277E+00 5.26797819E-01 -8.59017379E-16 8.34595104E-01 2.50022004E+00 + -5.35878663E-15 -1.74784262E+00 1.97341116E+00 -4.49969294E-15 -2.58290277E+00 + -5.26797819E-01 8.59017379E-16 -8.34595104E-01 -2.50022004E+00 5.35878663E-15 + 1.74784262E+00 -1.97341116E+00 4.49969294E-15 1.49330241E+00 4.47110415E+00 + -9.58294299E-15 -3.12599029E+00 3.52878408E+00 -8.04625469E-15 -1.49330241E+00 + -4.47110415E+00 9.58294299E-15 3.12599029E+00 -3.52878408E+00 8.04625469E-15 + -5.43458912E+00 -1.10885517E+00 1.80838498E-15 -7.18244858E+00 6.86446481E-01 + -2.30289206E-15 -5.90319098E+00 -3.13067751E+00 6.16495714E-15 -9.21608439E+00 + 2.72072858E-01 -1.62741701E-15 -6.71384672E+00 2.70826884E+00 -6.65946427E-15 + 5.43458912E+00 1.10885517E+00 -1.80838498E-15 7.18244858E+00 -6.86446481E-01 + 2.30289206E-15 5.90319098E+00 3.13067751E+00 -6.16495714E-15 9.21608439E+00 + -2.72072858E-01 1.62741701E-15 6.71384672E+00 -2.70826884E+00 6.65946427E-15 +Nuclear charges R N= 20 + 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 + 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 +Number of basis functions I 60 +Number of contracted shells I 30 +Number of primitive shells I 90 +Highest angular momentum I 1 +Largest degree of contraction I 3 +Shell types I N= 30 + 0 -1 0 -1 0 -1 + 0 -1 0 -1 0 -1 + 0 0 0 0 0 -1 + 0 -1 0 0 0 0 + -1 0 -1 0 0 0 +Number of primitives per shell I N= 30 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 +Shell to atom map I N= 30 + 1 1 2 2 3 3 + 4 4 5 5 6 6 + 7 8 9 10 11 11 + 12 12 13 14 15 16 + 16 17 17 18 19 20 +Primitive exponents R N= 90 + 7.16168370E+01 1.30450960E+01 3.53051220E+00 2.94124940E+00 6.83483100E-01 + 2.22289900E-01 7.16168370E+01 1.30450960E+01 3.53051220E+00 2.94124940E+00 + 6.83483100E-01 2.22289900E-01 7.16168370E+01 1.30450960E+01 3.53051220E+00 + 2.94124940E+00 6.83483100E-01 2.22289900E-01 7.16168370E+01 1.30450960E+01 + 3.53051220E+00 2.94124940E+00 6.83483100E-01 2.22289900E-01 7.16168370E+01 + 1.30450960E+01 3.53051220E+00 2.94124940E+00 6.83483100E-01 2.22289900E-01 + 7.16168370E+01 1.30450960E+01 3.53051220E+00 2.94124940E+00 6.83483100E-01 + 2.22289900E-01 3.42525091E+00 6.23913730E-01 1.68855400E-01 3.42525091E+00 + 6.23913730E-01 1.68855400E-01 3.42525091E+00 6.23913730E-01 1.68855400E-01 + 3.42525091E+00 6.23913730E-01 1.68855400E-01 7.16168370E+01 1.30450960E+01 + 3.53051220E+00 2.94124940E+00 6.83483100E-01 2.22289900E-01 7.16168370E+01 + 1.30450960E+01 3.53051220E+00 2.94124940E+00 6.83483100E-01 2.22289900E-01 + 3.42525091E+00 6.23913730E-01 1.68855400E-01 3.42525091E+00 6.23913730E-01 + 1.68855400E-01 3.42525091E+00 6.23913730E-01 1.68855400E-01 7.16168370E+01 + 1.30450960E+01 3.53051220E+00 2.94124940E+00 6.83483100E-01 2.22289900E-01 + 7.16168370E+01 1.30450960E+01 3.53051220E+00 2.94124940E+00 6.83483100E-01 + 2.22289900E-01 3.42525091E+00 6.23913730E-01 1.68855400E-01 3.42525091E+00 + 6.23913730E-01 1.68855400E-01 3.42525091E+00 6.23913730E-01 1.68855400E-01 +Contraction coefficients R N= 90 + 1.54328970E-01 5.35328140E-01 4.44634540E-01 -9.99672301E-02 3.99512830E-01 + 7.00115471E-01 1.54328970E-01 5.35328140E-01 4.44634540E-01 -9.99672301E-02 + 3.99512830E-01 7.00115471E-01 1.54328970E-01 5.35328140E-01 4.44634540E-01 + -9.99672301E-02 3.99512830E-01 7.00115471E-01 1.54328970E-01 5.35328140E-01 + 4.44634540E-01 -9.99672301E-02 3.99512830E-01 7.00115471E-01 1.54328970E-01 + 5.35328140E-01 4.44634540E-01 -9.99672301E-02 3.99512830E-01 7.00115471E-01 + 1.54328970E-01 5.35328140E-01 4.44634540E-01 -9.99672301E-02 3.99512830E-01 + 7.00115471E-01 1.54328971E-01 5.35328142E-01 4.44634542E-01 1.54328971E-01 + 5.35328142E-01 4.44634542E-01 1.54328971E-01 5.35328142E-01 4.44634542E-01 + 1.54328971E-01 5.35328142E-01 4.44634542E-01 1.54328970E-01 5.35328140E-01 + 4.44634540E-01 -9.99672301E-02 3.99512830E-01 7.00115471E-01 1.54328970E-01 + 5.35328140E-01 4.44634540E-01 -9.99672301E-02 3.99512830E-01 7.00115471E-01 + 1.54328971E-01 5.35328142E-01 4.44634542E-01 1.54328971E-01 5.35328142E-01 + 4.44634542E-01 1.54328971E-01 5.35328142E-01 4.44634542E-01 1.54328970E-01 + 5.35328140E-01 4.44634540E-01 -9.99672301E-02 3.99512830E-01 7.00115471E-01 + 1.54328970E-01 5.35328140E-01 4.44634540E-01 -9.99672301E-02 3.99512830E-01 + 7.00115471E-01 1.54328971E-01 5.35328142E-01 4.44634542E-01 1.54328971E-01 + 5.35328142E-01 4.44634542E-01 1.54328971E-01 5.35328142E-01 4.44634542E-01 +P(S=P) Contraction coefficients R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916272E-01 6.07683728E-01 + 3.91957395E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916272E-01 + 6.07683728E-01 3.91957395E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.55916272E-01 6.07683728E-01 3.91957395E-01 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916272E-01 6.07683728E-01 3.91957395E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916272E-01 6.07683728E-01 3.91957395E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916272E-01 6.07683728E-01 + 3.91957395E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916272E-01 6.07683728E-01 3.91957395E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916272E-01 6.07683728E-01 3.91957395E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916272E-01 6.07683728E-01 3.91957395E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916272E-01 6.07683728E-01 + 3.91957395E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Coordinates of each shell R N= 90 + 2.58290277E+00 5.26797819E-01 -8.59017379E-16 2.58290277E+00 5.26797819E-01 + -8.59017379E-16 8.34595104E-01 2.50022004E+00 -5.35878663E-15 8.34595104E-01 + 2.50022004E+00 -5.35878663E-15 -1.74784262E+00 1.97341116E+00 -4.49969294E-15 + -1.74784262E+00 1.97341116E+00 -4.49969294E-15 -2.58290277E+00 -5.26797819E-01 + 8.59017379E-16 -2.58290277E+00 -5.26797819E-01 8.59017379E-16 -8.34595104E-01 + -2.50022004E+00 5.35878663E-15 -8.34595104E-01 -2.50022004E+00 5.35878663E-15 + 1.74784262E+00 -1.97341116E+00 4.49969294E-15 1.74784262E+00 -1.97341116E+00 + 4.49969294E-15 1.49330241E+00 4.47110415E+00 -9.58294299E-15 -3.12599029E+00 + 3.52878408E+00 -8.04625469E-15 -1.49330241E+00 -4.47110415E+00 9.58294299E-15 + 3.12599029E+00 -3.52878408E+00 8.04625469E-15 -5.43458912E+00 -1.10885517E+00 + 1.80838498E-15 -5.43458912E+00 -1.10885517E+00 1.80838498E-15 -7.18244858E+00 + 6.86446481E-01 -2.30289206E-15 -7.18244858E+00 6.86446481E-01 -2.30289206E-15 + -5.90319098E+00 -3.13067751E+00 6.16495714E-15 -9.21608439E+00 2.72072858E-01 + -1.62741701E-15 -6.71384672E+00 2.70826884E+00 -6.65946427E-15 5.43458912E+00 + 1.10885517E+00 -1.80838498E-15 5.43458912E+00 1.10885517E+00 -1.80838498E-15 + 7.18244858E+00 -6.86446481E-01 2.30289206E-15 7.18244858E+00 -6.86446481E-01 + 2.30289206E-15 5.90319098E+00 3.13067751E+00 -6.16495714E-15 9.21608439E+00 + -2.72072858E-01 1.62741701E-15 6.71384672E+00 -2.70826884E+00 6.65946427E-15 +Overlap Matrix R N= 1830 + 1.00000000E+00 2.48362390E-01 1.00000000E+00 2.11390164E-16 1.99859001E-17 + 1.00000000E+00 -1.70023257E-18 -7.54489951E-17 0.00000000E+00 1.00000000E+00 + 4.82746618E-34 1.06595531E-31 0.00000000E+00 -6.49235801E-48 1.00000000E+00 + 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-5.01659462E+01 3.68245016E-17 -7.59413327E-15 + -5.86474834E+01 +Octapole_Data R N= 10 + 2.01106292E-11 -4.47118862E-12 -1.44925240E-13 -6.02143036E-14 6.85903935E-14 + -2.10449968E-15 5.62374950E-15 1.83171596E-13 -3.23197509E-14 3.88328737E-15 +Hexadecapole_Data R N= 15 + -1.87833828E+03 4.22808433E+00 -3.71159380E+02 1.61845202E+00 -3.29880846E+02 + -3.40681280E-14 -3.74858622E-14 -3.93899274E-15 -2.46958259E-14 -3.71422414E+02 + 8.68399705E-02 -7.22672369E+01 -1.59664160E-15 -4.85571961E-15 -4.76382228E+01 +Cartesian Forces R N= 60 + 9.40272507E-03 -1.53314663E-04 1.86262861E-16 -6.61919169E-03 -2.84832105E-03 + -3.01258365E-16 6.67412458E-03 -2.65521914E-03 -7.31623823E-18 -9.40272507E-03 + 1.53314664E-04 -1.73084585E-16 6.61919169E-03 2.84832105E-03 3.95684640E-16 + -6.67412458E-03 2.65521914E-03 -7.44663428E-17 8.98470977E-05 5.21640524E-04 + 1.36602411E-16 -2.26011880E-03 1.33896372E-03 -4.61646564E-17 -8.98470977E-05 + -5.21640524E-04 -2.48515874E-16 2.26011880E-03 -1.33896372E-03 3.64383469E-17 + 9.67778218E-03 2.77664141E-03 7.24437342E-17 -4.74637427E-04 -8.77337043E-04 + 3.18435440E-17 -1.61118679E-03 -2.85468718E-04 -6.64558656E-17 6.00413223E-04 + -1.62452996E-03 -2.90000809E-16 1.87912412E-03 1.81805965E-03 1.94420298E-16 + -9.67778218E-03 -2.77664141E-03 7.98298082E-17 4.74637427E-04 8.77337043E-04 + 2.89763556E-16 1.61118679E-03 2.85468718E-04 7.64674644E-18 -6.00413223E-04 + 1.62452996E-03 -2.24836630E-16 -1.87912412E-03 -1.81805965E-03 1.16342166E-18 +Current cartesian coordinates R N= 60 + 2.67464672E+00 4.48636881E-01 0.00000000E+00 9.19435843E-01 2.48697227E+00 + 0.00000000E+00 -1.69717032E+00 2.05311710E+00 0.00000000E+00 -2.67464672E+00 + -4.48636881E-01 0.00000000E+00 -9.19435843E-01 -2.48697227E+00 0.00000000E+00 + 1.69717032E+00 -2.05311710E+00 0.00000000E+00 1.63475612E+00 4.43614955E+00 + 0.00000000E+00 -2.99757243E+00 3.67013738E+00 0.00000000E+00 -1.63475612E+00 + -4.43614955E+00 0.00000000E+00 2.99757243E+00 -3.67013738E+00 0.00000000E+00 + -5.43860419E+00 -1.02363539E+00 0.00000000E+00 -7.33774908E+00 6.62165231E-01 + 0.00000000E+00 -5.88656078E+00 -3.05493920E+00 0.00000000E+00 -9.31774958E+00 + 5.23182736E-02 0.00000000E+00 -7.01752886E+00 2.70978871E+00 0.00000000E+00 + 5.43860419E+00 1.02363539E+00 0.00000000E+00 7.33774908E+00 -6.62165231E-01 + 0.00000000E+00 5.88656078E+00 3.05493920E+00 0.00000000E+00 9.31774958E+00 + -5.23182736E-02 0.00000000E+00 7.01752886E+00 -2.70978871E+00 0.00000000E+00 diff --git a/FChk/QChem5.3/dvb_gopt_unconverged.out b/FChk/QChem5.3/dvb_gopt_unconverged.out new file mode 100644 index 0000000..1b8769d --- /dev/null +++ b/FChk/QChem5.3/dvb_gopt_unconverged.out @@ -0,0 +1,698 @@ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.3 (devel), Q-Chem, Inc., Pleasanton, CA (2020) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, + Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, K. Carter-Fenk, + D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, + M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, + Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, + Qingguo Feng, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, + G. Gidofalvi, J. Gomes, J. Gonthier, S. Gulania, A. Gunina, D. Hait, + M. W. D. Hanson-Heine, S. Hammes-Schiffer, P. H. P. Harbach, + A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, + S. Houck, Kerwin Hui, B. C. Huynh, M. Ivanov, T.-C. Jagau, Hyunjun Ji, + B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, E. Livshits, M. Loipersberger, A. Luenser, P. Manohar, + E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, + A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, + N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + K. J. Oosterbaan, J. A. Parkhill, S. K. Paul, F. Pavosevic, Zheng Pei, + T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, + E. Ramos, B. Rana, D. R. Rehn, F. Rob, E. Rossomme, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, W. Skomorowski, + D. W. Small, T. Stauch, C. J. Stein, T. Stein, Yu-Chuan Su, + S. P. Veccham, Zhen Tao, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, + N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, + M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, + Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, + Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, + G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, + M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, + A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, + C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, + T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.3.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.800.1 (Horizon Scraper). + http://arma.sourceforge.net/ + +Compilation information +----------------------- + + SVN revision | 34666 + SVN branch | trunk + Last SVN revision | 34657 + Last SVN author | kyliu + Hostname | osmium + User | eric + System | Linux-5.8.9-arch2-1 + Processor | x86_64 + Compiler | GNU + C compiler version | 9.2.0 + CXX compiler version | 9.2.0 + Fortran compiler version | 9.2.0 + Configuration time | 2020-09-19 15:18:09 + + + Q-Chem begins on Mon Apr 8 22:19:25 2024 + +Host: osmium +0 + + Scratch files written to /tmp/qchem/qchem33954// +Processing $rem in /home/eric/data/opt/apps/qchem/archive/r34657-g9.2.0-openblas/config/preferences: +Processing $rem in /home/eric/.qchemrc: + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment + Divinylbenzene, geometry optimization, RB3LYP/STO-3G +$end + +$rem + jobtype = opt + method = b3lyp + basis = sto-3g + gui = 2 + geom_opt_max_cycles = 2 +$end + +$molecule + 0 1 + C 0.27867948 -1.36683162 0.00000000 + C 1.32303041 -0.44173575 0.00000000 + C 1.04434506 0.92484978 0.00000000 + C -0.27867948 1.36683162 0.00000000 + C -1.32303041 0.44173575 0.00000000 + C -1.04434506 -0.92484978 0.00000000 + H 2.36595443 -0.79037726 0.00000000 + H 1.86746094 1.65407997 0.00000000 + H -2.36595443 0.79037726 0.00000000 + H -1.86746094 -1.65407997 0.00000000 + C -0.58659169 2.87589931 0.00000000 + C 0.36350188 3.80076420 0.00000000 + H -1.65647768 3.12394312 0.00000000 + H 0.14429560 4.87693235 0.00000000 + H 1.43338788 3.55272039 0.00000000 + C 0.58659169 -2.87589931 0.00000000 + C -0.36350188 -3.80076420 0.00000000 + H 1.65647768 -3.12394312 0.00000000 + H -0.14429560 -4.87693235 0.00000000 + H -1.43338788 -3.55272039 0.00000000 +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3668132833 0.2787694006 -0.0000000000 + 2 C 0.4416487095 1.3230594681 -0.0000000000 + 3 C -0.9249184834 1.0442842137 -0.0000000000 + 4 C -1.3668132833 -0.2787694006 0.0000000000 + 5 C -0.4416487095 -1.3230594681 0.0000000000 + 6 C 0.9249184834 -1.0442842137 0.0000000000 + 7 H 0.7902216068 2.3660064222 -0.0000000000 + 8 H -1.6542028230 1.8673521173 -0.0000000000 + 9 H -0.7902216068 -2.3660064222 0.0000000000 + 10 H 1.6542028230 -1.8673521173 0.0000000000 + 11 C -2.8758607131 -0.5867808885 0.0000000000 + 12 C -3.8007881058 0.3632518344 -0.0000000000 + 13 H -3.1238341368 -1.6566831945 0.0000000000 + 14 H -4.8769418324 0.1439747559 -0.0000000000 + 15 H -3.5528146821 1.4331541504 -0.0000000000 + 16 C 2.8758607131 0.5867808885 -0.0000000000 + 17 C 3.8007881058 -0.3632518344 0.0000000000 + 18 H 3.1238341368 1.6566831945 -0.0000000000 + 19 H 4.8769418324 -0.1439747559 0.0000000000 + 20 H 3.5528146821 -1.4331541504 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group C2h NOp = 4 + Largest Abelian Subgroup C2h NOp = 4 + Nuclear Repulsion Energy = 450.00613820 hartrees + There are 35 alpha and 35 beta electrons + Requested basis set is STO-3G + There are 30 shells and 60 basis functions + + Total QAlloc Memory Limit 2000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + A cutoff of 1.0D-11 yielded 402 shell pairs + There are 1776 function pairs + Smallest overlap matrix eigenvalue = 1.71E-01 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000194 hartrees + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 70.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -381.9237708745 1.39e-01 + 2 -382.2936857005 3.10e-03 + 3 -382.2938864950 3.37e-03 + 4 -382.2996520620 1.12e-03 + 5 -382.3003056221 3.23e-04 + 6 -382.3003614590 3.18e-05 + 7 -382.3003620709 4.08e-06 + 8 -382.3003620822 8.07e-07 + 9 -382.3003620827 2.35e-07 + 10 -382.3003620827 1.01e-07 + 11 -382.3003620827 8.88e-09 Convergence criterion met + --------------------------------------- + SCF time: CPU 5.16s wall 5.00s + SCF energy in the final basis set = -382.3003620827 + Total energy in the final basis set = -382.3003620827 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Restricted + -- Occupied -- +-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005 + 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag + -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 + 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag + -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 + 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag + -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 + 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg + -0.216 -0.198 -0.160 + 2 Au 2 Bg 3 Bg + -- Virtual -- + 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 + 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu + 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 + 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag + 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 + 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag + 0.816 + 25 Bu + + Beta MOs, Restricted + -- Occupied -- +-10.018 -10.018 -10.008 -10.008 -10.007 -10.007 -10.006 -10.005 + 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag + -9.992 -9.992 -0.818 -0.755 -0.721 -0.704 -0.670 -0.585 + 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag + -0.561 -0.532 -0.512 -0.462 -0.439 -0.410 -0.400 -0.397 + 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag + -0.376 -0.358 -0.349 -0.330 -0.305 -0.295 -0.281 -0.263 + 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg + -0.216 -0.198 -0.160 + 2 Au 2 Bg 3 Bg + -- Virtual -- + 0.050 0.091 0.116 0.181 0.280 0.319 0.330 0.365 + 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu + 0.370 0.413 0.416 0.422 0.446 0.469 0.496 0.539 + 17 Ag 18 Bu 18 Ag 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag + 0.571 0.587 0.610 0.627 0.646 0.693 0.743 0.806 + 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag + 0.816 + 25 Bu + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.004104 + 2 C -0.079244 + 3 C -0.077213 + 4 C -0.004104 + 5 C -0.079244 + 6 C -0.077213 + 7 H 0.078761 + 8 H 0.079722 + 9 H 0.078761 + 10 H 0.079722 + 11 C -0.075269 + 12 C -0.156380 + 13 H 0.078811 + 14 H 0.078363 + 15 H 0.076553 + 16 C -0.075269 + 17 C -0.156380 + 18 H 0.078811 + 19 H 0.078363 + 20 H 0.076553 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -50.9644 XY -0.1107 YY -50.1432 + XZ 0.0000 YZ -0.0000 ZZ -58.5742 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY -0.0000 XYY -0.0000 + YYY 0.0000 XXZ 0.0000 XYZ -0.0000 + YYZ 0.0000 XZZ -0.0000 YZZ -0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1811.1616 XXXY 0.4958 XXYY -358.4243 + XYYY 3.4692 YYYY -329.5792 XXXZ 0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ 0.0000 + XXZZ -356.7119 XYZZ -0.0670 YYZZ -72.1347 + XZZZ -0.0000 YZZZ 0.0000 ZZZZ -47.5456 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0505528 0.0062279 -0.0013690 0.0505528 -0.0062279 0.0013690 + 2 -0.0086123 -0.0191347 -0.0196978 0.0086123 0.0191347 0.0196978 + 3 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 + 7 8 9 10 11 12 + 1 -0.0002891 -0.0033628 0.0002891 0.0033628 -0.0393800 0.0233241 + 2 0.0012182 0.0014270 -0.0012182 -0.0014270 0.0045819 -0.0131538 + 3 -0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 + 13 14 15 16 17 18 + 1 0.0029877 -0.0015251 0.0002365 0.0393800 -0.0233241 -0.0029877 + 2 0.0003257 0.0020082 0.0029376 -0.0045819 0.0131538 -0.0003257 + 3 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 + 19 20 + 1 0.0015251 -0.0002365 + 2 -0.0020082 -0.0029376 + 3 -0.0000000 0.0000000 + Max gradient component = 5.055E-02 + RMS gradient = 1.385E-02 + Gradient time: CPU 1.28 s wall 1.50 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 20 130 0 0 0 0 0 0 + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 1 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.3668132833 0.2787694006 0.0000000000 + 2 C 0.4416487095 1.3230594681 0.0000000000 + 3 C -0.9249184834 1.0442842137 0.0000000000 + 4 C -1.3668132833 -0.2787694006 0.0000000000 + 5 C -0.4416487095 -1.3230594681 0.0000000000 + 6 C 0.9249184834 -1.0442842137 0.0000000000 + 7 H 0.7902216068 2.3660064222 0.0000000000 + 8 H -1.6542028230 1.8673521173 0.0000000000 + 9 H -0.7902216068 -2.3660064222 0.0000000000 + 10 H 1.6542028230 -1.8673521173 0.0000000000 + 11 C -2.8758607131 -0.5867808885 0.0000000000 + 12 C -3.8007881058 0.3632518344 0.0000000000 + 13 H -3.1238341368 -1.6566831945 0.0000000000 + 14 H -4.8769418324 0.1439747559 0.0000000000 + 15 H -3.5528146821 1.4331541504 0.0000000000 + 16 C 2.8758607131 0.5867808885 0.0000000000 + 17 C 3.8007881058 -0.3632518344 0.0000000000 + 18 H 3.1238341368 1.6566831945 0.0000000000 + 19 H 4.8769418324 -0.1439747559 0.0000000000 + 20 H 3.5528146821 -1.4331541504 0.0000000000 + Point Group: c2h Number of degrees of freedom: 19 + + + Energy is -382.300362083 + + + Attempting to generate delocalized internal coordinates + Initial Hessian constructed with Jon Baker's OPTIMIZE code + + 19 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.160000 0.160000 0.160000 0.160000 0.160000 0.220000 + 0.220000 0.240000 0.250000 0.285047 0.337175 0.337203 + 0.338745 0.338749 0.338749 0.464322 0.464765 0.465082 + 0.604808 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.01598630 + Step Taken. Stepsize is 0.222214 + + Maximum Tolerance Cnvgd? + Gradient 0.041660 0.000300 NO + Displacement 0.154495 0.001200 NO + Energy change ********* 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.874745 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4164145861 0.2330005623 0.0000000000 + 2 C 0.4957051000 1.3161332324 0.0000000000 + 3 C -0.8951488249 1.0906929795 0.0000000000 + 4 C -1.4164145861 -0.2330005623 0.0000000000 + 5 C -0.4957051000 -1.3161332324 0.0000000000 + 6 C 0.8951488249 -1.0906929795 0.0000000000 + 7 H 0.8794446004 2.3449591280 0.0000000000 + 8 H -1.5741576439 1.9494121849 0.0000000000 + 9 H -0.8794446004 -2.3449591280 0.0000000000 + 10 H 1.5741576439 -1.9494121849 0.0000000000 + 11 C -2.8987742041 -0.5421405837 0.0000000000 + 12 C -3.9081532771 0.3453487374 0.0000000000 + 13 H -3.1211584564 -1.6191491598 0.0000000000 + 14 H -4.9575423282 0.0269489390 0.0000000000 + 15 H -3.7503612693 1.4278436322 0.0000000000 + 16 C 2.8987742041 0.5421405837 0.0000000000 + 17 C 3.9081532771 -0.3453487374 0.0000000000 + 18 H 3.1211584564 1.6191491598 0.0000000000 + 19 H 4.9575423282 -0.0269489390 0.0000000000 + 20 H 3.7503612693 -1.4278436322 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group C2h NOp = 4 + Largest Abelian Subgroup C2h NOp = 4 + Nuclear Repulsion Energy = 444.40277006 hartrees + There are 35 alpha and 35 beta electrons + Applying Cartesian multipole field + Component Value + --------- ----- + (2,0,0) 1.00000E-11 + (0,2,0) 2.00000E-11 + (0,0,2) -3.00000E-10 + Nucleus-field energy = 0.0000000200 hartrees + Requested basis set is STO-3G + There are 30 shells and 60 basis functions + A cutoff of 1.0D-11 yielded 396 shell pairs + There are 1764 function pairs + Smallest overlap matrix eigenvalue = 1.83E-01 + Guess MOs from SCF MO coefficient file + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-08 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -382.3004890666 2.78e-03 + 2 -382.3076281572 2.50e-04 + 3 -382.3076673063 1.85e-04 + 4 -382.3076852528 4.68e-05 + 5 -382.3076862907 2.02e-05 + 6 -382.3076865323 5.30e-06 + 7 -382.3076865480 8.01e-07 + 8 -382.3076865484 1.27e-07 + 9 -382.3076865484 5.76e-08 + 10 -382.3076865484 1.69e-08 + 11 -382.3076865484 5.29e-10 Convergence criterion met + --------------------------------------- + SCF time: CPU 5.40s wall 5.00s + SCF energy in the final basis set = -382.3076865484 + Total energy in the final basis set = -382.3076865484 + + -------------------------------------------------------------- + Orbital Energies (a.u.) and Symmetries + -------------------------------------------------------------- + + Alpha MOs, Restricted + -- Occupied -- +-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006 + 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag + -9.993 -9.993 -0.808 -0.751 -0.717 -0.699 -0.668 -0.587 + 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag + -0.558 -0.532 -0.511 -0.456 -0.438 -0.411 -0.397 -0.397 + 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag + -0.374 -0.352 -0.347 -0.323 -0.310 -0.292 -0.287 -0.261 + 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg + -0.212 -0.194 -0.155 + 2 Au 2 Bg 3 Bg + -- Virtual -- + 0.039 0.088 0.111 0.180 0.270 0.326 0.339 0.372 + 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu + 0.383 0.412 0.414 0.427 0.436 0.451 0.477 0.524 + 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag + 0.547 0.575 0.594 0.620 0.635 0.678 0.717 0.776 + 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag + 0.789 + 25 Bu + + Beta MOs, Restricted + -- Occupied -- +-10.020 -10.020 -10.008 -10.008 -10.007 -10.007 -10.006 -10.006 + 1 Bu 1 Ag 2 Bu 2 Ag 3 Bu 3 Ag 4 Bu 4 Ag + -9.993 -9.993 -0.808 -0.751 -0.717 -0.699 -0.668 -0.587 + 5 Ag 5 Bu 6 Ag 6 Bu 7 Ag 7 Bu 8 Bu 8 Ag + -0.558 -0.532 -0.511 -0.456 -0.438 -0.411 -0.397 -0.397 + 9 Ag 9 Bu 10 Ag 11 Ag 10 Bu 11 Bu 12 Bu 12 Ag + -0.374 -0.352 -0.347 -0.323 -0.310 -0.292 -0.287 -0.261 + 13 Bu 14 Bu 13 Ag 1 Au 15 Bu 14 Ag 15 Ag 1 Bg + -0.212 -0.194 -0.155 + 2 Au 2 Bg 3 Bg + -- Virtual -- + 0.039 0.088 0.111 0.180 0.270 0.326 0.339 0.372 + 3 Au 4 Au 4 Bg 5 Au 5 Bg 16 Ag 16 Bu 17 Bu + 0.383 0.412 0.414 0.427 0.436 0.451 0.477 0.524 + 17 Ag 18 Ag 18 Bu 19 Bu 19 Ag 20 Bu 20 Ag 21 Ag + 0.547 0.575 0.594 0.620 0.635 0.678 0.717 0.776 + 21 Bu 22 Ag 22 Bu 23 Bu 23 Ag 24 Ag 24 Bu 25 Ag + 0.789 + 25 Bu + -------------------------------------------------------------- + + Ground-State Mulliken Net Atomic Charges + + Atom Charge (a.u.) + ---------------------------------------- + 1 C -0.004155 + 2 C -0.076877 + 3 C -0.077881 + 4 C -0.004155 + 5 C -0.076877 + 6 C -0.077881 + 7 H 0.077953 + 8 H 0.079917 + 9 H 0.077953 + 10 H 0.079917 + 11 C -0.075581 + 12 C -0.156239 + 13 H 0.076860 + 14 H 0.079318 + 15 H 0.076686 + 16 C -0.075581 + 17 C -0.156239 + 18 H 0.076860 + 19 H 0.079318 + 20 H 0.076686 + ---------------------------------------- + Sum of atomic charges = 0.000000 + + ----------------------------------------------------------------- + Cartesian Multipole Moments + ----------------------------------------------------------------- + Charge (ESU x 10^10) + 0.0000 + Dipole Moment (Debye) + X 0.0000 Y 0.0000 Z 0.0000 + Tot 0.0000 + Quadrupole Moments (Debye-Ang) + XX -50.7092 XY 0.0237 YY -50.1659 + XZ 0.0000 YZ -0.0000 ZZ -58.6475 + Octopole Moments (Debye-Ang^2) + XXX 0.0000 XXY -0.0000 XYY -0.0000 + YYY -0.0000 XXZ 0.0000 XYZ -0.0000 + YYZ 0.0000 XZZ 0.0000 YZZ -0.0000 + ZZZ 0.0000 + Hexadecapole Moments (Debye-Ang^3) + XXXX -1878.3383 XXXY 4.2281 XXYY -371.1594 + XYYY 1.6185 YYYY -329.8808 XXXZ -0.0000 + XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000 + XXZZ -371.4224 XYZZ 0.0868 YYZZ -72.2672 + XZZZ -0.0000 YZZZ -0.0000 ZZZZ -47.6382 + ----------------------------------------------------------------- + Calculating analytic gradient of the SCF energy + Gradient of SCF Energy + 1 2 3 4 5 6 + 1 -0.0094027 0.0066192 -0.0066741 0.0094027 -0.0066192 0.0066741 + 2 0.0001533 0.0028483 0.0026552 -0.0001533 -0.0028483 -0.0026552 + 3 -0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 + 7 8 9 10 11 12 + 1 -0.0000898 0.0022601 0.0000898 -0.0022601 -0.0096778 0.0004746 + 2 -0.0005216 -0.0013390 0.0005216 0.0013390 -0.0027766 0.0008773 + 3 -0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 + 13 14 15 16 17 18 + 1 0.0016112 -0.0006004 -0.0018791 0.0096778 -0.0004746 -0.0016112 + 2 0.0002855 0.0016245 -0.0018181 0.0027766 -0.0008773 -0.0002855 + 3 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 + 19 20 + 1 0.0006004 0.0018791 + 2 -0.0016245 0.0018181 + 3 0.0000000 -0.0000000 + Max gradient component = 9.678E-03 + RMS gradient = 3.235E-03 + Gradient time: CPU 1.21 s wall 1.21 s + Geometry Optimization Parameters + NAtoms, NIC, NZ, NCons, NDum, NFix, NCnnct, MaxDiis + 20 130 0 0 0 0 0 0 + + Cartesian Hessian Update + Hessian updated using BFGS update + + +** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** + Searching for a Minimum + + Optimization Cycle: 2 + + Coordinates (Angstroms) + ATOM X Y Z + 1 C 1.4164145861 0.2330005623 0.0000000000 + 2 C 0.4957051000 1.3161332324 0.0000000000 + 3 C -0.8951488249 1.0906929795 0.0000000000 + 4 C -1.4164145861 -0.2330005623 0.0000000000 + 5 C -0.4957051000 -1.3161332324 0.0000000000 + 6 C 0.8951488249 -1.0906929795 0.0000000000 + 7 H 0.8794446004 2.3449591280 0.0000000000 + 8 H -1.5741576439 1.9494121849 0.0000000000 + 9 H -0.8794446004 -2.3449591280 0.0000000000 + 10 H 1.5741576439 -1.9494121849 0.0000000000 + 11 C -2.8987742041 -0.5421405837 0.0000000000 + 12 C -3.9081532771 0.3453487374 0.0000000000 + 13 H -3.1211584564 -1.6191491598 0.0000000000 + 14 H -4.9575423282 0.0269489390 0.0000000000 + 15 H -3.7503612693 1.4278436322 0.0000000000 + 16 C 2.8987742041 0.5421405837 0.0000000000 + 17 C 3.9081532771 -0.3453487374 0.0000000000 + 18 H 3.1211584564 1.6191491598 0.0000000000 + 19 H 4.9575423282 -0.0269489390 0.0000000000 + 20 H 3.7503612693 -1.4278436322 0.0000000000 + Point Group: c2h Number of degrees of freedom: 19 + + + Energy is -382.307686548 + + Hessian updated using BFGS update + + 16 Hessian modes will be used to form the next step + Hessian Eigenvalues: + 0.154326 0.160746 0.219552 0.223142 0.233641 0.249650 + 0.280471 0.337198 0.337941 0.338635 0.338747 0.341827 + 0.456749 0.464672 0.523402 0.626191 + + Minimum search - taking simple RFO step + Searching for Lamda that Minimizes Along All modes + Value Taken Lamda = -0.00124812 + Step Taken. Stepsize is 0.069171 + + Maximum Tolerance Cnvgd? + Gradient 0.010255 0.000300 NO + Displacement 0.039757 0.001200 NO + Energy change -0.007324 0.000001 NO + + + New Cartesian Coordinates Obtained by Inverse Iteration + + Displacement from previous Coordinates is: 0.164587 + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.4153620907 0.2374084132 0.0000000000 + 2 C 0.4865444948 1.3160490501 0.0000000000 + 3 C -0.8981038555 1.0864627823 0.0000000000 + 4 C -1.4153620907 -0.2374084132 0.0000000000 + 5 C -0.4865444948 -1.3160490501 0.0000000000 + 6 C 0.8981038555 -1.0864627823 0.0000000000 + 7 H 0.8650756817 2.3475092465 0.0000000000 + 8 H -1.5862470179 1.9421530624 0.0000000000 + 9 H -0.8650756817 -2.3475092465 0.0000000000 + 10 H 1.5862470179 -1.9421530624 0.0000000000 + 11 C -2.8779853941 -0.5416845208 0.0000000000 + 12 C -3.8829695923 0.3504027499 0.0000000000 + 13 H -3.1150338161 -1.6166042051 0.0000000000 + 14 H -4.9307407338 0.0276856381 0.0000000000 + 15 H -3.7135163510 1.4339584321 0.0000000000 + 16 C 2.8779853941 0.5416845208 0.0000000000 + 17 C 3.8829695923 -0.3504027499 0.0000000000 + 18 H 3.1150338161 1.6166042051 0.0000000000 + 19 H 4.9307407338 -0.0276856381 0.0000000000 + 20 H 3.7135163510 -1.4339584321 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group C2h NOp = 4 + Largest Abelian Subgroup C2h NOp = 4 + Nuclear Repulsion Energy = 446.01655140 hartrees + There are 35 alpha and 35 beta electrons + + + ******************************************* + ** MAXIMUM OPTIMIZATION CYCLES REACHED ** + ******************************************* + + Q-Chem fatal error occurred in module /home/eric/data/opt/apps/qchem/trunk.svn/optman/OPTMAIN.F, line 455: + + Maximum optimization cycles reached + diff --git a/FChk/QChem5.3/dvb_sp_unconverged.in.fchk b/FChk/QChem5.3/dvb_sp_unconverged.in.fchk new file mode 100644 index 0000000..f300182 --- /dev/null +++ b/FChk/QChem5.3/dvb_sp_unconverged.in.fchk @@ -0,0 +1,864 @@ +Jobname.Temp +SP R STO-3G +Number of atoms I 20 +Charge I 0 +Multiplicity I 1 +Number of electrons I 70 +Number of alpha electrons I 35 +Number of beta electrons I 35 +Atomic numbers I N= 20 + 6 6 6 6 6 6 + 1 1 1 1 6 6 + 1 1 1 6 6 1 + 1 1 +Current cartesian coordinates R N= 60 + 2.58290277E+00 5.26797819E-01 -8.59017379E-16 8.34595104E-01 2.50022004E+00 + -5.35878663E-15 -1.74784262E+00 1.97341116E+00 -4.49969294E-15 -2.58290277E+00 + -5.26797819E-01 8.59017379E-16 -8.34595104E-01 -2.50022004E+00 5.35878663E-15 + 1.74784262E+00 -1.97341116E+00 4.49969294E-15 1.49330241E+00 4.47110415E+00 + -9.58294299E-15 -3.12599029E+00 3.52878408E+00 -8.04625469E-15 -1.49330241E+00 + -4.47110415E+00 9.58294299E-15 3.12599029E+00 -3.52878408E+00 8.04625469E-15 + -5.43458912E+00 -1.10885517E+00 1.80838498E-15 -7.18244858E+00 6.86446481E-01 + -2.30289206E-15 -5.90319098E+00 -3.13067751E+00 6.16495714E-15 -9.21608439E+00 + 2.72072858E-01 -1.62741701E-15 -6.71384672E+00 2.70826884E+00 -6.65946427E-15 + 5.43458912E+00 1.10885517E+00 -1.80838498E-15 7.18244858E+00 -6.86446481E-01 + 2.30289206E-15 5.90319098E+00 3.13067751E+00 -6.16495714E-15 9.21608439E+00 + -2.72072858E-01 1.62741701E-15 6.71384672E+00 -2.70826884E+00 6.65946427E-15 +Nuclear charges R N= 20 + 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 + 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 + 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 +Number of basis functions I 60 +Number of contracted shells I 30 +Number of primitive shells I 90 +Highest angular momentum I 1 +Largest degree of contraction I 3 +Shell types I N= 30 + 0 -1 0 -1 0 -1 + 0 -1 0 -1 0 -1 + 0 0 0 0 0 -1 + 0 -1 0 0 0 0 + -1 0 -1 0 0 0 +Number of primitives per shell I N= 30 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 + 3 3 3 3 3 3 +Shell to atom map I N= 30 + 1 1 2 2 3 3 + 4 4 5 5 6 6 + 7 8 9 10 11 11 + 12 12 13 14 15 16 + 16 17 17 18 19 20 +Primitive exponents R N= 90 + 7.16168370E+01 1.30450960E+01 3.53051220E+00 2.94124940E+00 6.83483100E-01 + 2.22289900E-01 7.16168370E+01 1.30450960E+01 3.53051220E+00 2.94124940E+00 + 6.83483100E-01 2.22289900E-01 7.16168370E+01 1.30450960E+01 3.53051220E+00 + 2.94124940E+00 6.83483100E-01 2.22289900E-01 7.16168370E+01 1.30450960E+01 + 3.53051220E+00 2.94124940E+00 6.83483100E-01 2.22289900E-01 7.16168370E+01 + 1.30450960E+01 3.53051220E+00 2.94124940E+00 6.83483100E-01 2.22289900E-01 + 7.16168370E+01 1.30450960E+01 3.53051220E+00 2.94124940E+00 6.83483100E-01 + 2.22289900E-01 3.42525091E+00 6.23913730E-01 1.68855400E-01 3.42525091E+00 + 6.23913730E-01 1.68855400E-01 3.42525091E+00 6.23913730E-01 1.68855400E-01 + 3.42525091E+00 6.23913730E-01 1.68855400E-01 7.16168370E+01 1.30450960E+01 + 3.53051220E+00 2.94124940E+00 6.83483100E-01 2.22289900E-01 7.16168370E+01 + 1.30450960E+01 3.53051220E+00 2.94124940E+00 6.83483100E-01 2.22289900E-01 + 3.42525091E+00 6.23913730E-01 1.68855400E-01 3.42525091E+00 6.23913730E-01 + 1.68855400E-01 3.42525091E+00 6.23913730E-01 1.68855400E-01 7.16168370E+01 + 1.30450960E+01 3.53051220E+00 2.94124940E+00 6.83483100E-01 2.22289900E-01 + 7.16168370E+01 1.30450960E+01 3.53051220E+00 2.94124940E+00 6.83483100E-01 + 2.22289900E-01 3.42525091E+00 6.23913730E-01 1.68855400E-01 3.42525091E+00 + 6.23913730E-01 1.68855400E-01 3.42525091E+00 6.23913730E-01 1.68855400E-01 +Contraction coefficients R N= 90 + 1.54328970E-01 5.35328140E-01 4.44634540E-01 -9.99672301E-02 3.99512830E-01 + 7.00115471E-01 1.54328970E-01 5.35328140E-01 4.44634540E-01 -9.99672301E-02 + 3.99512830E-01 7.00115471E-01 1.54328970E-01 5.35328140E-01 4.44634540E-01 + -9.99672301E-02 3.99512830E-01 7.00115471E-01 1.54328970E-01 5.35328140E-01 + 4.44634540E-01 -9.99672301E-02 3.99512830E-01 7.00115471E-01 1.54328970E-01 + 5.35328140E-01 4.44634540E-01 -9.99672301E-02 3.99512830E-01 7.00115471E-01 + 1.54328970E-01 5.35328140E-01 4.44634540E-01 -9.99672301E-02 3.99512830E-01 + 7.00115471E-01 1.54328971E-01 5.35328142E-01 4.44634542E-01 1.54328971E-01 + 5.35328142E-01 4.44634542E-01 1.54328971E-01 5.35328142E-01 4.44634542E-01 + 1.54328971E-01 5.35328142E-01 4.44634542E-01 1.54328970E-01 5.35328140E-01 + 4.44634540E-01 -9.99672301E-02 3.99512830E-01 7.00115471E-01 1.54328970E-01 + 5.35328140E-01 4.44634540E-01 -9.99672301E-02 3.99512830E-01 7.00115471E-01 + 1.54328971E-01 5.35328142E-01 4.44634542E-01 1.54328971E-01 5.35328142E-01 + 4.44634542E-01 1.54328971E-01 5.35328142E-01 4.44634542E-01 1.54328970E-01 + 5.35328140E-01 4.44634540E-01 -9.99672301E-02 3.99512830E-01 7.00115471E-01 + 1.54328970E-01 5.35328140E-01 4.44634540E-01 -9.99672301E-02 3.99512830E-01 + 7.00115471E-01 1.54328971E-01 5.35328142E-01 4.44634542E-01 1.54328971E-01 + 5.35328142E-01 4.44634542E-01 1.54328971E-01 5.35328142E-01 4.44634542E-01 +P(S=P) Contraction coefficients R N= 90 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916272E-01 6.07683728E-01 + 3.91957395E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916272E-01 + 6.07683728E-01 3.91957395E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 1.55916272E-01 6.07683728E-01 3.91957395E-01 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916272E-01 6.07683728E-01 3.91957395E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916272E-01 6.07683728E-01 3.91957395E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916272E-01 6.07683728E-01 + 3.91957395E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 1.55916272E-01 6.07683728E-01 3.91957395E-01 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916272E-01 6.07683728E-01 3.91957395E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 1.55916272E-01 6.07683728E-01 3.91957395E-01 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916272E-01 6.07683728E-01 + 3.91957395E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Coordinates of each shell R N= 90 + 2.58290277E+00 5.26797819E-01 -8.59017379E-16 2.58290277E+00 5.26797819E-01 + -8.59017379E-16 8.34595104E-01 2.50022004E+00 -5.35878663E-15 8.34595104E-01 + 2.50022004E+00 -5.35878663E-15 -1.74784262E+00 1.97341116E+00 -4.49969294E-15 + -1.74784262E+00 1.97341116E+00 -4.49969294E-15 -2.58290277E+00 -5.26797819E-01 + 8.59017379E-16 -2.58290277E+00 -5.26797819E-01 8.59017379E-16 -8.34595104E-01 + -2.50022004E+00 5.35878663E-15 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-4.26957127E-05 -8.15628628E-03 -1.69077379E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 -1.71692053E-01 -1.62266039E+00 -6.29413027E-01 + 1.91712127E+00 1.08309991E-18 -1.69481295E+00 -6.78972484E+00 1.80187346E+00 + 5.77018325E+00 5.37612245E-16 -2.24065190E-01 -1.93982751E+00 -1.20972873E+01 diff --git a/FChk/QChem5.3/dvb_sp_unconverged.out b/FChk/QChem5.3/dvb_sp_unconverged.out new file mode 100644 index 0000000..d2ec229 --- /dev/null +++ b/FChk/QChem5.3/dvb_sp_unconverged.out @@ -0,0 +1,411 @@ + Welcome to Q-Chem + A Quantum Leap Into The Future Of Chemistry + + + Q-Chem 5.3 (devel), Q-Chem, Inc., Pleasanton, CA (2020) + + Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit, + J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh, + M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau, + Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom, + H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Alam, B. Albrecht, + A. Aldossary, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda, + Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, K. Carter-Fenk, + D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser, + M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen, + Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi, + Qingguo Feng, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels, + G. Gidofalvi, J. Gomes, J. Gonthier, S. Gulania, A. Gunina, D. Hait, + M. W. D. Hanson-Heine, S. Hammes-Schiffer, P. H. P. Harbach, + A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden, + S. Houck, Kerwin Hui, B. C. Huynh, M. Ivanov, T.-C. Jagau, Hyunjun Ji, + B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh, + D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa, + Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois, + S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu, + Kuan-Yu Liu, E. Livshits, M. Loipersberger, A. Luenser, P. Manohar, + E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian, + A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer, + N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison, + J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya, + K. J. Oosterbaan, J. A. Parkhill, S. K. Paul, F. Pavosevic, Zheng Pei, + T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk, + E. Ramos, B. Rana, D. R. Rehn, F. Rob, E. Rossomme, M. Scheurer, + M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, W. Skomorowski, + D. W. Small, T. Stauch, C. J. Stein, T. Stein, Yu-Chuan Su, + S. P. Veccham, Zhen Tao, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi, + N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel, + M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada, + Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech, + Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks, + G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt, + M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer, + A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III, + R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, + Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang, + C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik, + T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon + + Contributors to earlier versions of Q-Chem not listed above: + R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst, + S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng, + Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel, + R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III, + A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden, + S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King, + R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee, + S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan, + P. E. Maslen, N. Nair, D. P. O'Neill, D. Neuhauser, E. Neuscamman, + C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek, + Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ, + H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt, + D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel, + C. F. Williams, Q. Wu, X. Xu, W. Zhang + + Please cite Q-Chem as follows: + Y. Shao et al., Mol. Phys. 113, 184-215 (2015) + DOI: 10.1080/00268976.2014.952696 + + Q-Chem 5.3.1 for Intel X86 EM64T Linux + + Parts of Q-Chem use Armadillo 9.800.1 (Horizon Scraper). + http://arma.sourceforge.net/ + +Compilation information +----------------------- + + SVN revision | 34666 + SVN branch | trunk + Last SVN revision | 34657 + Last SVN author | kyliu + Hostname | osmium + User | eric + System | Linux-5.8.9-arch2-1 + Processor | x86_64 + Compiler | GNU + C compiler version | 9.2.0 + CXX compiler version | 9.2.0 + Fortran compiler version | 9.2.0 + Configuration time | 2020-09-19 15:18:09 + + + Q-Chem begins on Mon Apr 8 22:12:42 2024 + +Host: osmium +0 + + Scratch files written to /tmp/qchem/qchem32451// +Processing $rem in /home/eric/data/opt/apps/qchem/archive/r34657-g9.2.0-openblas/config/preferences: +Processing $rem in /home/eric/.qchemrc: + +Checking the input file for inconsistencies... ...done. + +-------------------------------------------------------------- +User input: +-------------------------------------------------------------- +$comment + Divinylbenzene, single point, RB3LYP/STO-3G +$end + +$rem + method = b3lyp + basis = sto-3g + scf_final_print = 2 + print_general_basis = true + print_orbitals = true + lowdin_population = true + chelpg = true + esp_charges = 1 + hirshfeld = true + cm5 = true + molden_format = false + gui = 2 + max_scf_cycles = 5 +$end + +$molecule + 0 1 + C 0.27867948 -1.36683162 0.00000000 + C 1.32303041 -0.44173575 0.00000000 + C 1.04434506 0.92484978 0.00000000 + C -0.27867948 1.36683162 0.00000000 + C -1.32303041 0.44173575 0.00000000 + C -1.04434506 -0.92484978 0.00000000 + H 2.36595443 -0.79037726 0.00000000 + H 1.86746094 1.65407997 0.00000000 + H -2.36595443 0.79037726 0.00000000 + H -1.86746094 -1.65407997 0.00000000 + C -0.58659169 2.87589931 0.00000000 + C 0.36350188 3.80076420 0.00000000 + H -1.65647768 3.12394312 0.00000000 + H 0.14429560 4.87693235 0.00000000 + H 1.43338788 3.55272039 0.00000000 + C 0.58659169 -2.87589931 0.00000000 + C -0.36350188 -3.80076420 0.00000000 + H 1.65647768 -3.12394312 0.00000000 + H -0.14429560 -4.87693235 0.00000000 + H -1.43338788 -3.55272039 0.00000000 +$end +-------------------------------------------------------------- + ---------------------------------------------------------------- + Standard Nuclear Orientation (Angstroms) + I Atom X Y Z + ---------------------------------------------------------------- + 1 C 1.3668132833 0.2787694006 -0.0000000000 + 2 C 0.4416487095 1.3230594681 -0.0000000000 + 3 C -0.9249184834 1.0442842137 -0.0000000000 + 4 C -1.3668132833 -0.2787694006 0.0000000000 + 5 C -0.4416487095 -1.3230594681 0.0000000000 + 6 C 0.9249184834 -1.0442842137 0.0000000000 + 7 H 0.7902216068 2.3660064222 -0.0000000000 + 8 H -1.6542028230 1.8673521173 -0.0000000000 + 9 H -0.7902216068 -2.3660064222 0.0000000000 + 10 H 1.6542028230 -1.8673521173 0.0000000000 + 11 C -2.8758607131 -0.5867808885 0.0000000000 + 12 C -3.8007881058 0.3632518344 -0.0000000000 + 13 H -3.1238341368 -1.6566831945 0.0000000000 + 14 H -4.8769418324 0.1439747559 -0.0000000000 + 15 H -3.5528146821 1.4331541504 -0.0000000000 + 16 C 2.8758607131 0.5867808885 -0.0000000000 + 17 C 3.8007881058 -0.3632518344 0.0000000000 + 18 H 3.1238341368 1.6566831945 -0.0000000000 + 19 H 4.8769418324 -0.1439747559 0.0000000000 + 20 H 3.5528146821 -1.4331541504 0.0000000000 + ---------------------------------------------------------------- + Molecular Point Group C2h NOp = 4 + Largest Abelian Subgroup C2h NOp = 4 + Nuclear Repulsion Energy = 450.00613820 hartrees + There are 35 alpha and 35 beta electrons + Requested basis set is STO-3G +Basis set in general basis input format: +----------------------------------------------------------------------- +$basis +C 0 +S 3 1.000000 + 7.16168370E+01 1.54328970E-01 + 1.30450960E+01 5.35328140E-01 + 3.53051220E+00 4.44634540E-01 +SP 3 1.000000 + 2.94124940E+00 -9.99672300E-02 1.55916270E-01 + 6.83483100E-01 3.99512830E-01 6.07683720E-01 + 2.22289900E-01 7.00115470E-01 3.91957390E-01 +**** +C 0 +S 3 1.000000 + 7.16168370E+01 1.54328970E-01 + 1.30450960E+01 5.35328140E-01 + 3.53051220E+00 4.44634540E-01 +SP 3 1.000000 + 2.94124940E+00 -9.99672300E-02 1.55916270E-01 + 6.83483100E-01 3.99512830E-01 6.07683720E-01 + 2.22289900E-01 7.00115470E-01 3.91957390E-01 +**** +C 0 +S 3 1.000000 + 7.16168370E+01 1.54328970E-01 + 1.30450960E+01 5.35328140E-01 + 3.53051220E+00 4.44634540E-01 +SP 3 1.000000 + 2.94124940E+00 -9.99672300E-02 1.55916270E-01 + 6.83483100E-01 3.99512830E-01 6.07683720E-01 + 2.22289900E-01 7.00115470E-01 3.91957390E-01 +**** +C 0 +S 3 1.000000 + 7.16168370E+01 1.54328970E-01 + 1.30450960E+01 5.35328140E-01 + 3.53051220E+00 4.44634540E-01 +SP 3 1.000000 + 2.94124940E+00 -9.99672300E-02 1.55916270E-01 + 6.83483100E-01 3.99512830E-01 6.07683720E-01 + 2.22289900E-01 7.00115470E-01 3.91957390E-01 +**** +C 0 +S 3 1.000000 + 7.16168370E+01 1.54328970E-01 + 1.30450960E+01 5.35328140E-01 + 3.53051220E+00 4.44634540E-01 +SP 3 1.000000 + 2.94124940E+00 -9.99672300E-02 1.55916270E-01 + 6.83483100E-01 3.99512830E-01 6.07683720E-01 + 2.22289900E-01 7.00115470E-01 3.91957390E-01 +**** +C 0 +S 3 1.000000 + 7.16168370E+01 1.54328970E-01 + 1.30450960E+01 5.35328140E-01 + 3.53051220E+00 4.44634540E-01 +SP 3 1.000000 + 2.94124940E+00 -9.99672300E-02 1.55916270E-01 + 6.83483100E-01 3.99512830E-01 6.07683720E-01 + 2.22289900E-01 7.00115470E-01 3.91957390E-01 +**** +H 0 +S 3 1.000000 + 3.42525091E+00 1.54328970E-01 + 6.23913730E-01 5.35328140E-01 + 1.68855400E-01 4.44634540E-01 +**** +H 0 +S 3 1.000000 + 3.42525091E+00 1.54328970E-01 + 6.23913730E-01 5.35328140E-01 + 1.68855400E-01 4.44634540E-01 +**** +H 0 +S 3 1.000000 + 3.42525091E+00 1.54328970E-01 + 6.23913730E-01 5.35328140E-01 + 1.68855400E-01 4.44634540E-01 +**** +H 0 +S 3 1.000000 + 3.42525091E+00 1.54328970E-01 + 6.23913730E-01 5.35328140E-01 + 1.68855400E-01 4.44634540E-01 +**** +C 0 +S 3 1.000000 + 7.16168370E+01 1.54328970E-01 + 1.30450960E+01 5.35328140E-01 + 3.53051220E+00 4.44634540E-01 +SP 3 1.000000 + 2.94124940E+00 -9.99672300E-02 1.55916270E-01 + 6.83483100E-01 3.99512830E-01 6.07683720E-01 + 2.22289900E-01 7.00115470E-01 3.91957390E-01 +**** +C 0 +S 3 1.000000 + 7.16168370E+01 1.54328970E-01 + 1.30450960E+01 5.35328140E-01 + 3.53051220E+00 4.44634540E-01 +SP 3 1.000000 + 2.94124940E+00 -9.99672300E-02 1.55916270E-01 + 6.83483100E-01 3.99512830E-01 6.07683720E-01 + 2.22289900E-01 7.00115470E-01 3.91957390E-01 +**** +H 0 +S 3 1.000000 + 3.42525091E+00 1.54328970E-01 + 6.23913730E-01 5.35328140E-01 + 1.68855400E-01 4.44634540E-01 +**** +H 0 +S 3 1.000000 + 3.42525091E+00 1.54328970E-01 + 6.23913730E-01 5.35328140E-01 + 1.68855400E-01 4.44634540E-01 +**** +H 0 +S 3 1.000000 + 3.42525091E+00 1.54328970E-01 + 6.23913730E-01 5.35328140E-01 + 1.68855400E-01 4.44634540E-01 +**** +C 0 +S 3 1.000000 + 7.16168370E+01 1.54328970E-01 + 1.30450960E+01 5.35328140E-01 + 3.53051220E+00 4.44634540E-01 +SP 3 1.000000 + 2.94124940E+00 -9.99672300E-02 1.55916270E-01 + 6.83483100E-01 3.99512830E-01 6.07683720E-01 + 2.22289900E-01 7.00115470E-01 3.91957390E-01 +**** +C 0 +S 3 1.000000 + 7.16168370E+01 1.54328970E-01 + 1.30450960E+01 5.35328140E-01 + 3.53051220E+00 4.44634540E-01 +SP 3 1.000000 + 2.94124940E+00 -9.99672300E-02 1.55916270E-01 + 6.83483100E-01 3.99512830E-01 6.07683720E-01 + 2.22289900E-01 7.00115470E-01 3.91957390E-01 +**** +H 0 +S 3 1.000000 + 3.42525091E+00 1.54328970E-01 + 6.23913730E-01 5.35328140E-01 + 1.68855400E-01 4.44634540E-01 +**** +H 0 +S 3 1.000000 + 3.42525091E+00 1.54328970E-01 + 6.23913730E-01 5.35328140E-01 + 1.68855400E-01 4.44634540E-01 +**** +H 0 +S 3 1.000000 + 3.42525091E+00 1.54328970E-01 + 6.23913730E-01 5.35328140E-01 + 1.68855400E-01 4.44634540E-01 +**** +$end +----------------------------------------------------------------------- + There are 30 shells and 60 basis functions + + Total QAlloc Memory Limit 2000 MB + Mega-Array Size 188 MB + MEM_STATIC part 192 MB + A cutoff of 1.0D-08 yielded 367 shell pairs + There are 1648 function pairs + Smallest overlap matrix eigenvalue = 1.71E-01 + + Scale SEOQF with 1.000000e-01/1.000000e-01/1.000000e+00 + + Standard Electronic Orientation quadrupole field applied + Nucleus-field energy = 0.0000000194 hartrees + ================ Generating on-the-fly Promolecule Density ================ +Attempting to make child job directory: /tmp/qchem/qchem32451//Frg1/ +Attempting to make child job directory: /tmp/qchem/qchem32451//Frg2/ +Creating input file /tmp/qchem/qchem32451/Frg1.input +using default PutDataFrgm: nothing +calling putenv with: QCSCRATCH=/tmp/qchem/qchem32451/ +Spawning Job For Fragment 0 +Done Job For Fragment 0 +calling putenv with: QCSCRATCH=/tmp/qchem +calling putenv with: QCTHREADS=1 +Creating input file /tmp/qchem/qchem32451/Frg2.input +using default PutDataFrgm: nothing +calling putenv with: QCSCRATCH=/tmp/qchem/qchem32451/ +Spawning Job For Fragment 1 +Done Job For Fragment 1 +calling putenv with: QCSCRATCH=/tmp/qchem +calling putenv with: QCTHREADS=1 + Time for running child jobs: CPU 0.00 s wall 0.59 s + ============= Method Specific Promolecule Density Constructed ============= + Guess from superposition of atomic densities + Warning: Energy on first SCF cycle will be non-variational + SAD guess density has 70.000000 electrons + + ----------------------------------------------------------------------- + General SCF calculation program by + Eric Jon Sundstrom, Paul Horn, Yuezhi Mao, Dmitri Zuev, Alec White, + David Stuck, Shaama M.S., Shane Yost, Joonho Lee, David Small, + Daniel Levine, Susi Lehtola, Hugh Burton, Evgeny Epifanovsky, + Bang C. Huynh + ----------------------------------------------------------------------- + Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 B88 + Correlation: 0.1900 VWN1RPA + 0.8100 LYP + Using SG-1 standard quadrature grid + A restricted SCF calculation will be + performed using DIIS + SCF converges when DIIS error is below 1.0e-05 + --------------------------------------- + Cycle Energy DIIS error + --------------------------------------- + 1 -381.9238083100 1.39e-01 + 2 -382.2937214052 3.10e-03 + 3 -382.2939224217 3.37e-03 + 4 -382.2996876424 1.12e-03 + 5 -382.3003412231 3.23e-04 +gen_scfman_exception: SCF failed to converge + + Q-Chem fatal error occurred in module libgscf/gen_scfman/gen_scfman_main.C, line 218: + + Error in gen_scfman + + + Please submit a crash report at q-chem.com/reporter + + diff --git a/FChk/README.md b/FChk/README.md deleted file mode 100644 index eff8129..0000000 --- a/FChk/README.md +++ /dev/null @@ -1,2 +0,0 @@ -# Formatted Checkpoint Files (FChk) - diff --git a/regressionfiles.yaml b/regressionfiles.yaml index 539e848..5c03550 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -128,6 +128,10 @@ regressions: - loc_entry: DALTON/DALTON-2018/tdpbe_2000_sym.out - loc_entry: DALTON/DALTON-2018/tdpbe_normal.out - loc_entry: DALTON/DALTON-2018/tdpbe_normal_sym.out +- loc_entry: FChk/Gaussian03/dvb_gopt_unconverged.fchk +- loc_entry: FChk/Gaussian16/dvb_gopt_unconverged.fchk +- loc_entry: FChk/QChem5.3/dvb_gopt_unconverged.in.fchk +- loc_entry: FChk/QChem5.3/dvb_sp_unconverged.in.fchk - loc_entry: GAMESS-UK/GAMESS-UK6.0/dscf_4.out - loc_entry: GAMESS-UK/GAMESS-UK6.0/duhf_1.out - loc_entry: GAMESS-UK/GAMESS-UK7.0/dvb_gopt.out