GAJXOH FOpt RwB97XD Gen Number of atoms I 14 Info1-9 I N= 9 176 175 0 0 0 110 2 18 -5802 Full Title C N= 1 GAJXOH Route C N= 4 # wb97xd/gen opt pop=savenbos pseudo=read Charge I 0 Multiplicity I 1 Number of electrons I 84 Number of alpha electrons I 42 Number of beta electrons I 42 Number of basis functions I 230 Number of independent functions I 230 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 14 44 15 6 15 6 7 7 6 1 1 1 1 1 1 Nuclear charges R N= 14 1.60000000E+01 1.50000000E+01 6.00000000E+00 1.50000000E+01 6.00000000E+00 7.00000000E+00 7.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 42 0.00000000E+00 0.00000000E+00 3.79165713E-01 -4.44863681E+00 6.30098122E-15 -3.12651837E-01 5.11629410E-15 3.77543821E+00 -5.60627069E-01 4.44863681E+00 -6.84578211E-15 -3.12651837E-01 -5.57865193E-15 -3.77543821E+00 -5.60627069E-01 -7.92976301E-15 -5.85156555E+00 -1.27772196E+00 8.64637311E-15 5.85156555E+00 -1.27772196E+00 0.00000000E+00 0.00000000E+00 3.44882440E+00 -5.85453562E+00 -2.07140052E+00 5.96311682E-01 5.85453562E+00 2.07140052E+00 5.96311682E-01 -5.85453562E+00 2.07140052E+00 5.96311682E-01 5.85453562E+00 -2.07140052E+00 5.96311682E-01 5.15780751E+00 -7.30543977E-15 -2.88314853E+00 -5.15780751E+00 7.93708901E-15 -2.88314853E+00 Number of symbols in /Mol/ I 0 Int Atom Types I N= 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 Atom Types C N= 14 MM charges R N= 14 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 14 102 31 12 31 12 14 14 12 1 1 1 1 1 1 Real atomic weights R N= 14 1.01903700E+02 3.09737634E+01 1.20000000E+01 3.09737634E+01 1.20000000E+01 1.40030740E+01 1.40030740E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom fragment info I N= 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 14 0 1 0 1 0 2 2 0 1 1 1 1 1 1 Nuclear ZEff R N= 14 -2.21760000E+02 -1.29400000E+01 -3.60000000E+00 -1.29400000E+01 -3.60000000E+00 -4.55000000E+00 -4.55000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear ZNuc R N= 14 4.40000000E+01 1.50000000E+01 6.00000000E+00 1.50000000E+01 6.00000000E+00 7.00000000E+00 7.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Nuclear QMom R N= 14 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.04400000E+00 2.04400000E+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= 14 0.00000000E+00 1.13160000E+00 0.00000000E+00 1.13160000E+00 0.00000000E+00 4.03761000E-01 4.03761000E-01 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 14 -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 58 13 27 18 Redundant internal coordinate indices I N= 232 1 2 0 0 1 3 0 0 1 4 0 0 1 5 0 0 1 8 0 0 2 9 0 0 2 11 0 0 2 14 0 0 3 7 0 0 4 10 0 0 4 12 0 0 4 13 0 0 5 6 0 0 2 1 3 0 2 1 5 0 2 1 8 0 3 1 4 0 3 1 5 0 3 1 8 0 4 1 5 0 4 1 8 0 5 1 8 0 1 2 9 0 1 2 11 0 1 2 14 0 9 2 11 0 9 2 14 0 11 2 14 0 1 4 10 0 1 4 12 0 1 4 13 0 10 4 12 0 10 4 13 0 12 4 13 0 2 1 4 -31 1 3 7 -101 1 5 6 -91 2 1 4 -32 1 3 7 -102 1 5 6 -92 3 1 2 9 3 1 2 11 3 1 2 14 5 1 2 9 5 1 2 11 5 1 2 14 8 1 2 9 8 1 2 11 8 1 2 14 3 1 4 10 3 1 4 12 3 1 4 13 5 1 4 10 5 1 4 12 5 1 4 13 8 1 4 10 8 1 4 12 8 1 4 13 Redundant internal coordinates R N= 58 4.50210851E+00 3.89064830E+00 4.50210851E+00 3.89064830E+00 3.06965868E+00 2.66335620E+00 2.66335620E+00 2.66652889E+00 2.19648123E+00 2.66335620E+00 2.66335620E+00 2.66652889E+00 2.19648123E+00 1.53366970E+00 1.53366970E+00 1.72507283E+00 1.53366970E+00 2.65366345E+00 1.81476093E+00 1.53366970E+00 1.72507283E+00 1.81476093E+00 2.05912914E+00 2.05912914E+00 1.99426496E+00 1.78212704E+00 1.76053901E+00 1.76053901E+00 2.05912914E+00 2.05912914E+00 1.99426496E+00 1.78212704E+00 1.76053901E+00 1.76053901E+00 3.06733939E+00 3.15099071E+00 3.15099071E+00 3.44114682E+00 3.04872599E+00 3.04872599E+00 -2.88926574E+00 -7.34684347E-01 1.32961761E+00 7.34684347E-01 2.88926574E+00 -1.32961761E+00 -1.07729070E+00 1.07729070E+00 3.14159265E+00 7.34684347E-01 2.88926574E+00 -1.32961761E+00 -2.88926574E+00 -7.34684347E-01 1.32961761E+00 -1.07729070E+00 1.07729070E+00 3.14159265E+00 ZRed-IntVec I N= 58 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= 58 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 58 4.88339824E+00 4.08079548E+00 4.88339824E+00 4.08079548E+00 3.16173315E+00 2.66407838E+00 2.66407838E+00 2.66777413E+00 2.20143350E+00 2.66407838E+00 2.66407838E+00 2.66777413E+00 2.20143350E+00 1.53977359E+00 1.53977359E+00 1.69919629E+00 1.53977359E+00 2.65225193E+00 1.81546669E+00 1.53977359E+00 1.69919629E+00 1.81546669E+00 2.01658134E+00 2.01658134E+00 2.09208412E+00 1.76879587E+00 1.75999022E+00 1.75999022E+00 2.01658134E+00 2.01658134E+00 2.09208412E+00 1.76879587E+00 1.75999022E+00 1.75999022E+00 3.07954717E+00 3.15538815E+00 3.15538815E+00 3.39082448E+00 3.03246220E+00 3.03246220E+00 -2.84356613E+00 -7.83496000E-01 1.32806159E+00 7.83496000E-01 2.84356613E+00 -1.32806159E+00 -1.03003506E+00 1.03003506E+00 3.14159265E+00 7.83496000E-01 2.84356613E+00 -1.32806159E+00 -2.84356613E+00 -7.83496000E-01 1.32806159E+00 -1.03003506E+00 1.03003506E+00 3.14159265E+00 ZRed-Constraint2 R N= 58 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 4 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 1.00000000E+00 -1.35515238E-15 0.00000000E+00 1.35515238E-15 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 6.34413157E-17 -1.88041736E-16 7.76746657E-02 Number of contracted shells I 96 Number of primitive shells I 166 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Highest angular momentum I 3 Largest degree of contraction I 5 Shell types I N= 96 0 0 0 0 0 1 1 1 1 -2 -2 -3 0 0 0 0 0 1 1 1 -2 -2 0 0 0 0 1 1 -2 -2 0 0 0 0 0 1 1 1 -2 -2 0 0 0 0 1 1 -2 -2 0 0 0 0 1 1 -2 -2 0 0 0 0 1 1 -2 -2 0 0 0 0 1 1 -2 -2 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 0 0 1 1 Number of primitives per shell I N= 96 3 1 1 1 1 4 1 1 1 4 1 1 5 3 1 1 1 5 1 1 1 1 5 1 1 1 3 1 1 1 5 3 1 1 1 5 1 1 1 1 5 1 1 1 3 1 1 1 5 1 1 1 3 1 1 1 5 1 1 1 3 1 1 1 5 1 1 1 3 1 1 1 3 1 1 1 3 1 1 1 3 1 1 1 3 1 1 1 3 1 1 1 3 1 1 1 Shell to atom map I N= 96 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 Primitive exponents R N= 166 7.93657000E+00 5.98424500E+00 4.88222000E+00 1.10310022E+00 4.98188753E-01 1.06787114E-01 3.91917759E-02 3.75460900E+00 2.91657100E+00 1.03222096E+00 4.52495538E-01 1.69870422E-01 8.55000000E-02 4.30000000E-02 5.73418466E+00 2.24836863E+00 9.83769784E-01 4.03794456E-01 1.49786182E-01 9.43140000E-01 8.00247951E+03 1.20368136E+03 2.73442270E+02 7.66555415E+01 2.35169274E+01 3.97916834E+01 4.27703433E+00 1.69402569E+00 2.75676746E-01 1.04955901E-01 6.43097348E-02 2.19507558E+02 5.12741550E+01 1.59215959E+01 5.50699135E+00 1.95377194E+00 4.78033979E-01 1.36579526E-01 4.50000000E-01 9.95873111E-02 1.23840169E+03 1.86290050E+02 4.22511763E+01 1.16765579E+01 3.59305065E+00 4.02451474E-01 1.30901827E-01 6.70535403E-02 9.46809706E+00 2.01035451E+00 5.47710047E-01 1.52686138E-01 8.00000000E-01 1.17131851E-01 8.00247951E+03 1.20368136E+03 2.73442270E+02 7.66555415E+01 2.35169274E+01 3.97916834E+01 4.27703433E+00 1.69402569E+00 2.75676746E-01 1.04955901E-01 6.43097348E-02 2.19507558E+02 5.12741550E+01 1.59215959E+01 5.50699135E+00 1.95377194E+00 4.78033979E-01 1.36579526E-01 4.50000000E-01 9.95873111E-02 1.23840169E+03 1.86290050E+02 4.22511763E+01 1.16765579E+01 3.59305065E+00 4.02451474E-01 1.30901827E-01 6.70535403E-02 9.46809706E+00 2.01035451E+00 5.47710047E-01 1.52686138E-01 8.00000000E-01 1.17131851E-01 1.71284159E+03 2.57648127E+02 5.84582459E+01 1.61983679E+01 5.00526008E+00 5.87318566E-01 1.87645923E-01 9.61712415E-02 1.35714702E+01 2.92573729E+00 7.99277508E-01 2.19543480E-01 1.00000000E+00 1.66977081E-01 1.71284159E+03 2.57648127E+02 5.84582459E+01 1.61983679E+01 5.00526008E+00 5.87318566E-01 1.87645923E-01 9.61712415E-02 1.35714702E+01 2.92573729E+00 7.99277508E-01 2.19543480E-01 1.00000000E+00 1.66977081E-01 1.23840169E+03 1.86290050E+02 4.22511763E+01 1.16765579E+01 3.59305065E+00 4.02451474E-01 1.30901827E-01 6.70535403E-02 9.46809706E+00 2.01035451E+00 5.47710047E-01 1.52686138E-01 8.00000000E-01 1.17131851E-01 1.30107010E+01 1.96225720E+00 4.44537960E-01 1.21949620E-01 8.00000000E-01 1.17040991E-01 1.30107010E+01 1.96225720E+00 4.44537960E-01 1.21949620E-01 8.00000000E-01 1.17040991E-01 1.30107010E+01 1.96225720E+00 4.44537960E-01 1.21949620E-01 8.00000000E-01 1.17040991E-01 1.30107010E+01 1.96225720E+00 4.44537960E-01 1.21949620E-01 8.00000000E-01 1.17040991E-01 1.30107010E+01 1.96225720E+00 4.44537960E-01 1.21949620E-01 8.00000000E-01 1.17040991E-01 1.30107010E+01 1.96225720E+00 4.44537960E-01 1.21949620E-01 8.00000000E-01 1.17040991E-01 Contraction coefficients R N= 166 -1.17504310E+00 1.61672684E+00 5.09718824E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 -7.15636907E-01 7.57865787E-01 6.53785093E-01 2.73291794E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 -3.82893886E-02 2.36715772E-01 4.85424062E-01 4.38327019E-01 1.00000000E+00 1.00000000E+00 5.52555528E-03 4.13263672E-02 1.86070059E-01 4.77107007E-01 4.32247689E-01 9.09541455E-02 -5.50855656E-01 -5.18269979E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 9.57391014E-03 6.79938519E-02 2.49832098E-01 4.81481790E-01 3.88697985E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.51736505E-03 4.10888286E-02 1.82253821E-01 4.68284594E-01 4.45758173E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.68883320E-02 3.12940593E-01 7.60650165E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.52555528E-03 4.13263672E-02 1.86070059E-01 4.77107007E-01 4.32247689E-01 9.09541455E-02 -5.50855656E-01 -5.18269979E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 9.57391014E-03 6.79938519E-02 2.49832098E-01 4.81481790E-01 3.88697985E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.51736505E-03 4.10888286E-02 1.82253821E-01 4.68284594E-01 4.45758173E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.68883320E-02 3.12940593E-01 7.60650165E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 -5.44779958E-03 -4.06271746E-02 -1.81119623E-01 -4.68439756E-01 -4.46168463E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 -5.88481170E-02 -3.20246248E-01 -7.53282265E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 -5.44779958E-03 -4.06271746E-02 -1.81119623E-01 -4.68439756E-01 -4.46168463E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 -5.88481170E-02 -3.20246248E-01 -7.53282265E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.51736505E-03 4.10888286E-02 1.82253821E-01 4.68284594E-01 4.45758173E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 5.68883320E-02 3.12940593E-01 7.60650165E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.34854848E-02 2.34721871E-01 8.13770285E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.34854848E-02 2.34721871E-01 8.13770285E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.34854848E-02 2.34721871E-01 8.13770285E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.34854848E-02 2.34721871E-01 8.13770285E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.34854848E-02 2.34721871E-01 8.13770285E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.34854848E-02 2.34721871E-01 8.13770285E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 Coordinates of each shell R N= 288 0.00000000E+00 0.00000000E+00 3.79165713E-01 0.00000000E+00 0.00000000E+00 3.79165713E-01 0.00000000E+00 0.00000000E+00 3.79165713E-01 0.00000000E+00 0.00000000E+00 3.79165713E-01 0.00000000E+00 0.00000000E+00 3.79165713E-01 0.00000000E+00 0.00000000E+00 3.79165713E-01 0.00000000E+00 0.00000000E+00 3.79165713E-01 0.00000000E+00 0.00000000E+00 3.79165713E-01 0.00000000E+00 0.00000000E+00 3.79165713E-01 0.00000000E+00 0.00000000E+00 3.79165713E-01 0.00000000E+00 0.00000000E+00 3.79165713E-01 0.00000000E+00 0.00000000E+00 3.79165713E-01 -4.44863681E+00 2.72400442E-16 -3.12651837E-01 -4.44863681E+00 2.72400442E-16 -3.12651837E-01 -4.44863681E+00 2.72400442E-16 -3.12651837E-01 -4.44863681E+00 2.72400442E-16 -3.12651837E-01 -4.44863681E+00 2.72400442E-16 -3.12651837E-01 -4.44863681E+00 2.72400442E-16 -3.12651837E-01 -4.44863681E+00 2.72400442E-16 -3.12651837E-01 -4.44863681E+00 2.72400442E-16 -3.12651837E-01 -4.44863681E+00 2.72400442E-16 -3.12651837E-01 -4.44863681E+00 2.72400442E-16 -3.12651837E-01 0.00000000E+00 3.77543821E+00 -5.60627069E-01 0.00000000E+00 3.77543821E+00 -5.60627069E-01 0.00000000E+00 3.77543821E+00 -5.60627069E-01 0.00000000E+00 3.77543821E+00 -5.60627069E-01 0.00000000E+00 3.77543821E+00 -5.60627069E-01 0.00000000E+00 3.77543821E+00 -5.60627069E-01 0.00000000E+00 3.77543821E+00 -5.60627069E-01 0.00000000E+00 3.77543821E+00 -5.60627069E-01 4.44863681E+00 -8.17201325E-16 -3.12651837E-01 4.44863681E+00 -8.17201325E-16 -3.12651837E-01 4.44863681E+00 -8.17201325E-16 -3.12651837E-01 4.44863681E+00 -8.17201325E-16 -3.12651837E-01 4.44863681E+00 -8.17201325E-16 -3.12651837E-01 4.44863681E+00 -8.17201325E-16 -3.12651837E-01 4.44863681E+00 -8.17201325E-16 -3.12651837E-01 4.44863681E+00 -8.17201325E-16 -3.12651837E-01 4.44863681E+00 -8.17201325E-16 -3.12651837E-01 4.44863681E+00 -8.17201325E-16 -3.12651837E-01 -4.62357832E-16 -3.77543821E+00 -5.60627069E-01 -4.62357832E-16 -3.77543821E+00 -5.60627069E-01 -4.62357832E-16 -3.77543821E+00 -5.60627069E-01 -4.62357832E-16 -3.77543821E+00 -5.60627069E-01 -4.62357832E-16 -3.77543821E+00 -5.60627069E-01 -4.62357832E-16 -3.77543821E+00 -5.60627069E-01 -4.62357832E-16 -3.77543821E+00 -5.60627069E-01 -4.62357832E-16 -3.77543821E+00 -5.60627069E-01 0.00000000E+00 -5.85156555E+00 -1.27772196E+00 0.00000000E+00 -5.85156555E+00 -1.27772196E+00 0.00000000E+00 -5.85156555E+00 -1.27772196E+00 0.00000000E+00 -5.85156555E+00 -1.27772196E+00 0.00000000E+00 -5.85156555E+00 -1.27772196E+00 0.00000000E+00 -5.85156555E+00 -1.27772196E+00 0.00000000E+00 -5.85156555E+00 -1.27772196E+00 0.00000000E+00 -5.85156555E+00 -1.27772196E+00 7.16610102E-16 5.85156555E+00 -1.27772196E+00 7.16610102E-16 5.85156555E+00 -1.27772196E+00 7.16610102E-16 5.85156555E+00 -1.27772196E+00 7.16610102E-16 5.85156555E+00 -1.27772196E+00 7.16610102E-16 5.85156555E+00 -1.27772196E+00 7.16610102E-16 5.85156555E+00 -1.27772196E+00 7.16610102E-16 5.85156555E+00 -1.27772196E+00 7.16610102E-16 5.85156555E+00 -1.27772196E+00 0.00000000E+00 0.00000000E+00 3.44882440E+00 0.00000000E+00 0.00000000E+00 3.44882440E+00 0.00000000E+00 0.00000000E+00 3.44882440E+00 0.00000000E+00 0.00000000E+00 3.44882440E+00 0.00000000E+00 0.00000000E+00 3.44882440E+00 0.00000000E+00 0.00000000E+00 3.44882440E+00 0.00000000E+00 0.00000000E+00 3.44882440E+00 0.00000000E+00 0.00000000E+00 3.44882440E+00 -5.85453562E+00 -2.07140052E+00 5.96311682E-01 -5.85453562E+00 -2.07140052E+00 5.96311682E-01 -5.85453562E+00 -2.07140052E+00 5.96311682E-01 -5.85453562E+00 -2.07140052E+00 5.96311682E-01 5.85453562E+00 2.07140052E+00 5.96311682E-01 5.85453562E+00 2.07140052E+00 5.96311682E-01 5.85453562E+00 2.07140052E+00 5.96311682E-01 5.85453562E+00 2.07140052E+00 5.96311682E-01 -5.85453562E+00 2.07140052E+00 5.96311682E-01 -5.85453562E+00 2.07140052E+00 5.96311682E-01 -5.85453562E+00 2.07140052E+00 5.96311682E-01 -5.85453562E+00 2.07140052E+00 5.96311682E-01 5.85453562E+00 -2.07140052E+00 5.96311682E-01 5.85453562E+00 -2.07140052E+00 5.96311682E-01 5.85453562E+00 -2.07140052E+00 5.96311682E-01 5.85453562E+00 -2.07140052E+00 5.96311682E-01 5.15780751E+00 -3.15824623E-16 -2.88314853E+00 5.15780751E+00 -3.15824623E-16 -2.88314853E+00 5.15780751E+00 -3.15824623E-16 -2.88314853E+00 5.15780751E+00 -3.15824623E-16 -2.88314853E+00 -5.15780751E+00 9.47473868E-16 -2.88314853E+00 -5.15780751E+00 9.47473868E-16 -2.88314853E+00 -5.15780751E+00 9.47473868E-16 -2.88314853E+00 -5.15780751E+00 9.47473868E-16 -2.88314853E+00 Num ILSW I 100 ILSW I N= 100 0 0 0 1 2 0 0 0 0 0 4639 -1 5 0 0 0 2 0 0 0 1 0 1 0 1 0 0 0 0 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 -2000000000 1 0 0 0 0 0 121 52 0 0 0 0 58 0 0 0 0 0 0 0 0 1 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 Num RLSW I 52 RLSW R N= 52 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 2.00000000E-01 2.22036000E-01 0.00000000E+00 7.77964000E-01 0.00000000E+00 2.00000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 ECP-MxAtEC I 250000 ECP-MaxLECP I 10 ECP-MaxAtL I 2250000 ECP-MxTECP I 11250000 ECP-LenNCZ I 14 ECP-KFirst I N= 140 1 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 0 0 0 0 0 0 11 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 0 0 0 0 0 0 0 ECP-KLast I N= 140 2 0 0 0 0 0 0 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 0 0 0 0 0 0 10 0 0 0 0 0 0 0 0 0 0 0 0 0 14 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 0 0 0 0 0 0 0 ECP-LMax I N= 14 3 0 0 0 0 0 0 0 0 0 0 0 0 0 ECP-LPSkip I N= 14 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ECP-RNFroz R N= 14 2.80000000E+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 ECP-NLP I N= 14 2 2 2 2 2 2 2 2 2 2 2 2 2 2 ECP-CLP1 R N= 14 -2.83406163E+01 -4.94462923E+00 2.09822971E+02 3.06547264E+01 2.83406163E+01 4.94462923E+00 1.46336182E+02 2.41278772E+01 2.83406163E+01 4.94462923E+00 6.75158967E+01 9.87010415E+00 2.83406163E+01 4.94462923E+00 ECP-CLP2 R N= 14 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 ECP-ZLP R N= 14 1.13600000E+01 5.68000000E+00 1.11052693E+01 5.41474540E+00 1.13600000E+01 5.68000000E+00 9.77127070E+00 5.07399080E+00 1.13600000E+01 5.68000000E+00 7.67142310E+00 4.13656470E+00 1.13600000E+01 5.68000000E+00 MxBond I 5 NBond I N= 14 5 4 2 4 2 1 1 1 1 1 1 1 1 1 IBond I N= 70 2 3 4 5 8 1 9 11 14 0 1 7 0 0 0 1 10 12 13 0 1 6 0 0 0 5 0 0 0 0 3 0 0 0 0 1 0 0 0 0 2 0 0 0 0 4 0 0 0 0 2 0 0 0 0 4 0 0 0 0 4 0 0 0 0 2 0 0 0 0 RBond R N= 70 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 3.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 3.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 3.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Virial Ratio R 2.069777340228487E+00 SCF Energy R -1.004538804051115E+03 Total Energy R -1.004538804051115E+03 RMS Force R 7.236539794145791E-06 RMS Density R 4.605326815977292E-09 Job Status I 1 Nuclear derivative order I 1 External E-field R N= 35 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 IOpCl I 0 IROHF I 0 Alpha Orbital Energies R N= 230 -7.65776478E+01 -7.65776478E+01 -1.41762918E+01 -1.41762918E+01 -1.01652801E+01 -1.01652801E+01 -1.01532676E+01 -7.29511133E+00 -7.29511133E+00 -4.90444036E+00 -4.90444036E+00 -4.90425828E+00 -4.90425828E+00 -4.90060608E+00 -4.90060608E+00 -3.02546261E+00 -1.99597829E+00 -1.98768246E+00 -1.98246279E+00 -1.12037283E+00 -1.12037283E+00 -6.45640604E-01 -6.45640604E-01 -6.45640604E-01 -6.45640604E-01 -6.41760496E-01 -6.41760496E-01 -5.96660827E-01 -5.96660827E-01 -5.93341376E-01 -5.93341376E-01 -5.49031780E-01 -5.49031779E-01 -5.36086457E-01 -4.81814366E-01 -4.15218786E-01 -4.11166939E-01 -4.11166939E-01 -4.06508156E-01 -4.06508156E-01 -3.88819102E-01 -3.75639242E-01 1.07508813E-01 1.19619791E-01 1.95871796E-01 1.95871796E-01 2.02132804E-01 2.07262437E-01 2.07262437E-01 2.57734136E-01 2.57734136E-01 2.64997142E-01 2.64997142E-01 2.64997142E-01 2.64997142E-01 4.24256719E-01 4.24256719E-01 4.37421317E-01 4.37421317E-01 6.95222554E-01 9.71412807E-01 9.71412807E-01 4.75144716E-01 4.75144716E-01 5.22201609E-01 5.22201609E-01 5.22881207E-01 5.22881207E-01 5.22881207E-01 5.22881207E-01 5.27676861E-01 5.40382779E-01 5.86318818E-01 5.86318818E-01 5.86318818E-01 5.86318818E-01 5.90531839E-01 5.90531839E-01 5.90531839E-01 5.90531839E-01 6.30385247E-01 6.30385248E-01 6.34123647E-01 6.38898603E-01 6.38898604E-01 6.93757571E-01 6.94230831E-01 7.04206249E-01 7.04206249E-01 7.37320848E-01 7.37320848E-01 7.40035351E-01 7.41400795E-01 7.41400795E-01 7.57608487E-01 7.67973751E-01 7.67973751E-01 7.80135385E-01 7.89862265E-01 7.89862265E-01 8.00768502E-01 8.00768502E-01 8.20648745E-01 8.20648745E-01 8.28449255E-01 8.38895686E-01 8.38895686E-01 8.53253328E-01 8.53253328E-01 8.56195726E-01 8.56195726E-01 8.58741281E-01 8.58741281E-01 8.59191047E-01 8.59191047E-01 8.95179719E-01 8.95179719E-01 9.02363811E-01 9.04892974E-01 9.04892974E-01 9.17729951E-01 9.17729952E-01 9.27717230E-01 9.27717230E-01 9.27717230E-01 9.27717230E-01 9.40323011E-01 9.40323011E-01 9.47850965E-01 9.47850965E-01 1.03237876E+00 1.03237876E+00 1.06499912E+00 1.06499912E+00 1.08586442E+00 1.11352909E+00 1.11352909E+00 1.12980700E+00 1.12980700E+00 1.15219854E+00 1.21932584E+00 1.21932584E+00 1.23870940E+00 1.23870940E+00 1.24076236E+00 1.25980622E+00 1.27418215E+00 1.27418215E+00 1.27501142E+00 1.27501142E+00 1.28011759E+00 1.28201321E+00 1.28201322E+00 1.28348800E+00 1.28348800E+00 1.28403264E+00 1.32203538E+00 1.35638278E+00 1.39497509E+00 1.39497509E+00 1.41485247E+00 1.41684876E+00 1.41684876E+00 1.47567733E+00 1.47567733E+00 1.52778692E+00 1.57251926E+00 1.57251927E+00 1.58479652E+00 1.58479654E+00 1.64366578E+00 1.66416318E+00 1.66416318E+00 1.67251415E+00 1.67251415E+00 1.67251415E+00 1.67251415E+00 1.67929841E+00 1.67929841E+00 1.67929841E+00 1.67929841E+00 1.68877974E+00 1.68877974E+00 1.70387142E+00 1.70640740E+00 1.71622447E+00 1.71622447E+00 1.71622447E+00 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 1.00000000E+03 Alpha MO coefficients R N= 52900 1.63453520E-04 -4.91235074E-04 7.30492005E-04 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0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3.55192318E-01 0.00000000E+00 0.00000000E+00 -4.14103225E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.50693818E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.09042381E+00 0.00000000E+00 0.00000000E+00 -2.28837592E-01 3.46007758E+00 -2.30615198E-02 5.39007430E-02 -4.04976456E-02 -5.11630198E-01 8.14094621E-01 -1.47417742E+00 2.28837592E-01 -3.46007758E+00 -2.30615198E-02 5.39007430E-02 4.04976456E-02 -5.11630198E-01 8.14094621E-01 1.47417742E+00 2.28837592E-01 -3.46007758E+00 2.30615198E-02 5.39007430E-02 4.04976456E-02 5.11630198E-01 8.14094621E-01 1.47417742E+00 -2.28837592E-01 3.46007758E+00 2.30615198E-02 5.39007430E-02 -4.04976456E-02 5.11630198E-01 8.14094621E-01 -1.47417742E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.79039580E-02 0.00000000E+00 0.00000000E+00 -1.38004910E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.79039580E-02 0.00000000E+00 0.00000000E+00 -1.38004910E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.07094835E-01 0.00000000E+00 0.00000000E+00 1.57989785E+00 0.00000000E+00 0.00000000E+00 -3.38121613E-01 0.00000000E+00 0.00000000E+00 9.45044028E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.66202994E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.68110023E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.69988589E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.46094011E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.08713436E-03 0.00000000E+00 0.00000000E+00 9.91393058E-02 0.00000000E+00 0.00000000E+00 -3.35280288E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.35088249E-02 0.00000000E+00 -4.83267248E-02 0.00000000E+00 0.00000000E+00 -1.25772616E+00 0.00000000E+00 4.02959681E+00 -3.57199167E-02 8.36339350E-01 1.77005212E+01 -1.61930934E+01 0.00000000E+00 2.68804523E-01 -1.34907869E-01 0.00000000E+00 1.21571757E+01 -3.30628313E+00 -9.79455374E-02 0.00000000E+00 -1.74415609E-01 -1.37446025E-01 0.00000000E+00 -3.28524153E-01 0.00000000E+00 -2.08382610E+00 -3.65937878E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -8.08713436E-03 0.00000000E+00 0.00000000E+00 9.91393058E-02 0.00000000E+00 0.00000000E+00 -3.35280288E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -6.35088249E-02 0.00000000E+00 4.83267248E-02 0.00000000E+00 0.00000000E+00 -1.25772616E+00 0.00000000E+00 -4.02959681E+00 3.57199167E-02 -8.36339350E-01 -1.77005212E+01 1.61930934E+01 0.00000000E+00 2.68804523E-01 1.34907869E-01 0.00000000E+00 1.21571757E+01 3.30628313E+00 9.79455374E-02 0.00000000E+00 -1.74415609E-01 1.37446025E-01 0.00000000E+00 3.28524153E-01 0.00000000E+00 -2.08382610E+00 3.65937878E+00 0.00000000E+00 -9.67575541E-02 -1.67044779E+00 1.96941602E+01 -2.52978711E+00 0.00000000E+00 6.49545641E-02 4.53565407E-02 0.00000000E+00 5.13772989E+00 1.91933661E+00 -1.06029218E-01 0.00000000E+00 1.38819872E-01 -1.98619772E-01 0.00000000E+00 1.18553883E-01 0.00000000E+00 3.73624240E-01 -6.33515350E-01 0.00000000E+00 9.67575541E-02 1.67044779E+00 -1.96941602E+01 2.52978711E+00 0.00000000E+00 6.49545641E-02 -4.53565407E-02 0.00000000E+00 5.13772989E+00 -1.91933661E+00 1.06029218E-01 0.00000000E+00 1.38819872E-01 1.98619772E-01 0.00000000E+00 -1.18553883E-01 0.00000000E+00 3.73624240E-01 6.33515350E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.23982869E-02 0.00000000E+00 0.00000000E+00 3.25682746E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 7.58314394E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.09100987E+00 0.00000000E+00 0.00000000E+00 7.70435932E-02 -5.84945705E+00 -3.95353571E-02 -6.77842409E-02 1.35335217E-02 -4.94083407E-01 -9.33008485E-01 9.97583838E-01 -7.70435932E-02 5.84945705E+00 -3.95353571E-02 -6.77842409E-02 -1.35335217E-02 -4.94083407E-01 -9.33008485E-01 -9.97583838E-01 -7.70435932E-02 5.84945705E+00 3.95353571E-02 -6.77842409E-02 -1.35335217E-02 4.94083407E-01 -9.33008485E-01 -9.97583838E-01 7.70435932E-02 -5.84945705E+00 3.95353571E-02 -6.77842409E-02 1.35335217E-02 4.94083407E-01 -9.33008485E-01 9.97583838E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.48626256E-02 0.00000000E+00 0.00000000E+00 -1.78086614E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.48626256E-02 0.00000000E+00 0.00000000E+00 -1.78086614E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.89209424E-01 0.00000000E+00 0.00000000E+00 -6.21203650E+00 0.00000000E+00 0.00000000E+00 1.29143529E+01 0.00000000E+00 0.00000000E+00 -1.23583666E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.83005393E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.54902396E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.42129146E-03 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.04418915E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.46864291E-02 0.00000000E+00 0.00000000E+00 -9.55828306E-02 0.00000000E+00 0.00000000E+00 9.21595721E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.55962627E-03 0.00000000E+00 -1.02070781E-01 0.00000000E+00 0.00000000E+00 -1.58418137E+00 0.00000000E+00 -2.76420133E+00 8.39276242E-03 -4.68690419E-01 4.12140664E+00 3.55878902E+01 0.00000000E+00 -1.95361087E-02 -5.39025328E-02 0.00000000E+00 1.44235431E+01 -4.34463054E+00 -9.35682100E-02 0.00000000E+00 -1.33495804E-01 -2.22940658E-01 0.00000000E+00 -4.54033007E+00 0.00000000E+00 -6.23145047E+00 -9.03016617E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.46864291E-02 0.00000000E+00 0.00000000E+00 -9.55828306E-02 0.00000000E+00 0.00000000E+00 9.21595721E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.55962627E-03 0.00000000E+00 1.02070781E-01 0.00000000E+00 0.00000000E+00 -1.58418137E+00 0.00000000E+00 2.76420133E+00 -8.39276242E-03 4.68690419E-01 -4.12140664E+00 -3.55878902E+01 0.00000000E+00 -1.95361087E-02 5.39025328E-02 0.00000000E+00 1.44235431E+01 4.34463054E+00 9.35682100E-02 0.00000000E+00 -1.33495804E-01 2.22940658E-01 0.00000000E+00 4.54033007E+00 0.00000000E+00 -6.23145047E+00 9.03016617E+00 0.00000000E+00 -3.18383541E-02 -7.62301827E-01 1.95785292E+01 1.83517762E+01 0.00000000E+00 -6.57431560E-02 3.03733248E-02 0.00000000E+00 3.61489310E+00 1.66708487E+00 -6.40392575E-02 0.00000000E+00 1.31008004E-01 -1.73928195E-01 0.00000000E+00 4.63910014E-01 0.00000000E+00 -6.74796217E-01 1.25011593E+00 0.00000000E+00 3.18383541E-02 7.62301827E-01 -1.95785292E+01 -1.83517762E+01 0.00000000E+00 -6.57431560E-02 -3.03733248E-02 0.00000000E+00 3.61489310E+00 -1.66708487E+00 6.40392575E-02 0.00000000E+00 1.31008004E-01 1.73928195E-01 0.00000000E+00 -4.63910014E-01 0.00000000E+00 -6.74796217E-01 -1.25011593E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.37982965E-01 0.00000000E+00 0.00000000E+00 -3.18477934E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.88050553E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.59337161E+00 0.00000000E+00 0.00000000E+00 -2.80371955E-02 1.42444959E+00 -3.05702072E-02 3.14770807E-02 -1.43608631E-03 -4.10323219E-01 2.68807029E-01 -1.03232161E+00 2.80371955E-02 -1.42444959E+00 -3.05702072E-02 3.14770807E-02 1.43608631E-03 -4.10323219E-01 2.68807029E-01 1.03232161E+00 2.80371955E-02 -1.42444959E+00 3.05702072E-02 3.14770807E-02 1.43608631E-03 4.10323219E-01 2.68807029E-01 1.03232161E+00 -2.80371955E-02 1.42444959E+00 3.05702072E-02 3.14770807E-02 -1.43608631E-03 4.10323219E-01 2.68807029E-01 -1.03232161E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.85010762E-02 0.00000000E+00 0.00000000E+00 -1.23973915E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.85010762E-02 0.00000000E+00 0.00000000E+00 -1.23973915E+00 0.00000000E+00 Total SCF Density R N= 26565 5.70341290E-01 -1.05909555E+00 1.98581811E+00 -4.11212220E-01 7.65976981E-01 3.00695746E-01 7.80313166E-02 -2.10495011E-01 -7.44645717E-02 3.43511726E-01 -2.10952758E-03 8.82442083E-03 -8.76747574E-03 2.83665549E-02 1.12517397E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.08432886E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.12798835E+00 -1.54123577E-02 4.20241022E-02 4.19272242E-03 -3.95038375E-02 -2.22520330E-02 0.00000000E+00 0.00000000E+00 2.01949380E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -4.32821269E-02 0.00000000E+00 0.00000000E+00 5.08658921E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -1.19079473E-01 0.00000000E+00 0.00000000E+00 9.16939961E-02 -4.10053494E-03 1.45240961E-02 7.43501635E-03 -2.55522364E-02 -3.55509986E-03 0.00000000E+00 0.00000000E+00 -1.51770081E-02 0.00000000E+00 0.00000000E+00 2.77986996E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5.83649019E-02 0.00000000E+00 0.00000000E+00 -5.52707332E-02 0.00000000E+00 0.00000000E+00 8.22117569E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8.45528704E-02 0.00000000E+00 0.00000000E+00 -4.60983276E-02 0.00000000E+00 0.00000000E+00 6.18613469E-02 8.17383409E-03 -1.89878190E-02 -1.28459111E-03 2.43681646E-02 -2.83406060E-03 0.00000000E+00 0.00000000E+00 -6.76785983E-02 0.00000000E+00 0.00000000E+00 5.76137156E-03 0.00000000E+00 0.00000000E+00 2.00511153E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -5.97904132E-02 0.00000000E+00 0.00000000E+00 4.97441495E-02 0.00000000E+00 0.00000000E+00 -6.27236674E-02 0.00000000E+00 0.00000000E+00 7.12064744E-02 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1.16871010E-03 -2.44565205E-04 1.04179421E-04 1.04179422E-04 7.08248174E-04 -1.15483516E-03 -1.15483516E-03 1.53214758E-04 -1.07281163E-03 -4.58896510E-04 1.06827683E-03 -1.57749561E-04 4.56165564E-04 6.14362239E-04 -6.11664154E-04 2.25097087E-06 1.06951097E-03 -1.56515418E-04 4.57399707E-04 1.54448900E-04 -1.07157749E-03 -4.57662367E-04 2.91189395E-03 1.34263953E-03 -2.62512079E-03 1.34263953E-03 -2.62512079E-03 5.29569788E-03 1.02154433E-04 1.06354185E-04 4.82849467E-04 -1.77006323E-03 1.02154435E-04 1.06354187E-04 4.82849468E-04 -1.77006323E-03 9.83802081E-05 1.99435181E-04 -1.45804573E-03 1.22863234E-04 -2.61656838E-03 1.31210436E-03 1.74952160E-04 -1.45804573E-03 1.30446402E-03 1.46491392E-03 1.46384400E-03 -9.54881196E-04 5.85286213E-05 -1.17706912E-03 -1.17774496E-03 1.46491392E-03 1.46384400E-03 -9.54881196E-04 5.85286224E-05 -1.17706912E-03 -1.17774496E-03 2.47361859E-04 -1.04731544E-04 -1.04731545E-04 -7.13771966E-04 1.16332003E-03 1.16332003E-03 -1.46104870E-04 1.08444506E-03 4.68261706E-04 -1.07986224E-03 1.50687686E-04 -4.65495668E-04 -6.16649280E-04 6.13900648E-04 -2.28270528E-06 -1.08112066E-03 1.49429266E-04 -4.66754088E-04 -1.47363290E-04 1.08318664E-03 4.67003285E-04 -6.14132439E-04 2.91641749E-03 -2.59947220E-06 4.92753539E-06 -2.59947220E-06 4.92753541E-06 4.96853584E-06 7.98871447E-08 8.40391517E-08 1.70247080E-06 3.59549646E-08 7.98871955E-08 8.40391676E-08 1.70247080E-06 3.59549807E-08 9.46910296E-07 1.49204299E-06 -4.45813374E-06 9.70941628E-07 2.00896908E-06 -9.78347340E-07 1.46801169E-06 -4.45813373E-06 -1.03062174E-06 3.95199081E-06 3.95078951E-06 -2.01999329E-06 -4.55902585E-06 -1.52807759E-06 -1.52868429E-06 3.95199080E-06 3.95078953E-06 -2.01999329E-06 -4.55902585E-06 -1.52807759E-06 -1.52868429E-06 2.99347483E-07 -1.14319013E-08 -1.14319075E-08 8.92212813E-07 1.30486632E-06 1.30486631E-06 3.13895467E-06 3.59040441E-06 3.36378931E-06 -3.57848542E-06 -3.12703568E-06 -3.35365078E-06 -2.34532035E-07 2.16917702E-07 -9.69739899E-09 -3.58709435E-06 -3.13564461E-06 -3.36225970E-06 3.13034573E-06 3.58179548E-06 3.35518038E-06 -2.17314200E-07 2.34135545E-07 2.30000752E-03 Mulliken Charges R N= 14 -3.48616405E-01 -5.20383652E-01 -7.42205893E-03 -5.20383652E-01 -7.42205893E-03 -2.47842495E-01 -2.47842495E-01 3.73006613E-02 3.08239226E-01 3.08239226E-01 3.08239226E-01 3.08239226E-01 3.14827627E-01 3.14827627E-01 NPA Charges R N= 14 -1.16523414E+00 3.96745241E-01 1.31328254E-01 3.96745241E-01 1.31328254E-01 -4.40609066E-01 -4.40609066E-01 5.07878179E-01 8.03690534E-02 8.03690534E-02 8.03690534E-02 8.03690534E-02 8.04754467E-02 8.04754467E-02 Optimization MaxStp I 100 Optimization MaxJob I 1 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 42 Optimization Reference Energy R -1.004000000000000E+03 Opt point 1 Results for each geome R N= 18 -5.16940759E-01 0.00000000E+00 -5.32478581E-01 0.00000000E+00 -5.38148870E-01 0.00000000E+00 -5.38706771E-01 0.00000000E+00 -5.38784290E-01 0.00000000E+00 -5.38802565E-01 0.00000000E+00 -5.38803497E-01 0.00000000E+00 -5.38803889E-01 0.00000000E+00 -5.38804051E-01 0.00000000E+00 Opt point 1 Geometries R N= 378 0.00000000E+00 0.00000000E+00 3.60428023E-01 -4.84319832E+00 2.96560366E-16 -2.64878610E-01 0.00000000E+00 3.95925808E+00 -6.28089659E-01 4.84319832E+00 -8.89681098E-16 -2.64878610E-01 -4.84869274E-16 -3.95925808E+00 -6.28089659E-01 0.00000000E+00 -6.02854425E+00 -1.37933144E+00 7.38283741E-16 6.02854425E+00 -1.37933144E+00 0.00000000E+00 0.00000000E+00 3.52216117E+00 -6.14085067E+00 -2.06075405E+00 8.15262462E-01 6.14085067E+00 2.06075405E+00 8.15262462E-01 -6.14085067E+00 2.06075405E+00 8.15262462E-01 6.14085067E+00 -2.06075405E+00 8.15262462E-01 5.86457647E+00 -3.59101740E-16 -2.72938778E+00 -5.86457647E+00 1.07730522E-15 -2.72938778E+00 0.00000000E+00 0.00000000E+00 3.46823388E-01 -4.67315633E+00 2.86148297E-16 -2.57413570E-01 0.00000000E+00 3.85073576E+00 -6.04168346E-01 4.67315633E+00 -8.58444891E-16 -2.57413570E-01 -4.71579122E-16 -3.85073576E+00 -6.04168346E-01 0.00000000E+00 -5.92352868E+00 -1.33547554E+00 7.25423043E-16 5.92352868E+00 -1.33547554E+00 0.00000000E+00 0.00000000E+00 3.44274280E+00 -5.97802324E+00 -2.06434015E+00 8.06206923E-01 5.97802324E+00 2.06434015E+00 8.06206923E-01 -5.97802324E+00 2.06434015E+00 8.06206923E-01 5.97802324E+00 -2.06434015E+00 8.06206923E-01 5.65349966E+00 -3.46177013E-16 -2.73621439E+00 -5.65349966E+00 1.03853104E-15 -2.73621439E+00 0.00000000E+00 0.00000000E+00 3.41053402E-01 -4.41041461E+00 2.70060007E-16 -2.60595250E-01 0.00000000E+00 3.77060796E+00 -5.83160409E-01 4.41041461E+00 -8.10180020E-16 -2.60595250E-01 -4.61766297E-16 -3.77060796E+00 -5.83160409E-01 0.00000000E+00 -5.85170829E+00 -1.28581393E+00 7.16627582E-16 5.85170829E+00 -1.28581393E+00 0.00000000E+00 0.00000000E+00 3.39931224E+00 -5.75024130E+00 -2.07049978E+00 7.43598487E-01 5.75024130E+00 2.07049978E+00 7.43598487E-01 -5.75024130E+00 2.07049978E+00 7.43598487E-01 5.75024130E+00 -2.07049978E+00 7.43598487E-01 5.27883910E+00 -3.23235671E-16 -2.77971981E+00 -5.27883910E+00 9.69707012E-16 -2.77971981E+00 0.00000000E+00 0.00000000E+00 3.51111026E-01 -4.45730276E+00 2.72931078E-16 -2.79405584E-01 0.00000000E+00 3.77348338E+00 -5.75885628E-01 4.45730276E+00 -8.18793234E-16 -2.79405584E-01 -4.62118434E-16 -3.77348338E+00 -5.75885628E-01 0.00000000E+00 -5.85706674E+00 -1.27025723E+00 7.17283804E-16 5.85706674E+00 -1.27025723E+00 0.00000000E+00 0.00000000E+00 3.41996847E+00 -5.82285507E+00 -2.07309033E+00 6.85346704E-01 5.82285507E+00 2.07309033E+00 6.85346704E-01 -5.82285507E+00 2.07309033E+00 6.85346704E-01 5.82285507E+00 -2.07309033E+00 6.85346704E-01 5.27406377E+00 -3.22943266E-16 -2.81684325E+00 -5.27406377E+00 9.68829798E-16 -2.81684325E+00 0.00000000E+00 0.00000000E+00 3.63493546E-01 -4.45648174E+00 2.72880805E-16 -2.97138399E-01 0.00000000E+00 3.77878714E+00 -5.66220357E-01 4.45648174E+00 -8.18642416E-16 -2.97138399E-01 -4.62767958E-16 -3.77878714E+00 -5.66220357E-01 0.00000000E+00 -5.86067421E+00 -1.26609301E+00 7.17725591E-16 5.86067421E+00 -1.26609301E+00 0.00000000E+00 0.00000000E+00 3.43406612E+00 -5.84518033E+00 -2.07235439E+00 6.35678302E-01 5.84518033E+00 2.07235439E+00 6.35678302E-01 -5.84518033E+00 2.07235439E+00 6.35678302E-01 5.84518033E+00 -2.07235439E+00 6.35678302E-01 5.21553918E+00 -3.19359668E-16 -2.85336379E+00 -5.21553918E+00 9.58079004E-16 -2.85336379E+00 0.00000000E+00 0.00000000E+00 3.74053760E-01 -4.45018397E+00 2.72495178E-16 -3.11887149E-01 0.00000000E+00 3.77718080E+00 -5.57865819E-01 4.45018397E+00 -8.17485533E-16 -3.11887149E-01 -4.62571238E-16 -3.77718080E+00 -5.57865819E-01 0.00000000E+00 -5.85669176E+00 -1.26490195E+00 7.17237882E-16 5.85669176E+00 -1.26490195E+00 0.00000000E+00 0.00000000E+00 3.44446831E+00 -5.85492663E+00 -2.07133187E+00 5.99037165E-01 5.85492663E+00 2.07133187E+00 5.99037165E-01 -5.85492663E+00 2.07133187E+00 5.99037165E-01 5.85492663E+00 -2.07133187E+00 5.99037165E-01 5.16570723E+00 -3.16308341E-16 -2.88084616E+00 -5.16570723E+00 9.48925023E-16 -2.88084616E+00 0.00000000E+00 0.00000000E+00 3.76646198E-01 -4.44888468E+00 2.72415619E-16 -3.13719293E-01 0.00000000E+00 3.77703702E+00 -5.57549937E-01 4.44888468E+00 -8.17246858E-16 -3.13719293E-01 -4.62553630E-16 -3.77703702E+00 -5.57549937E-01 0.00000000E+00 -5.85518808E+00 -1.26869660E+00 7.17053734E-16 5.85518808E+00 -1.26869660E+00 0.00000000E+00 0.00000000E+00 3.44645999E+00 -5.85502361E+00 -2.07127603E+00 5.95200884E-01 5.85502361E+00 2.07127603E+00 5.95200884E-01 -5.85502361E+00 2.07127603E+00 5.95200884E-01 5.85502361E+00 -2.07127603E+00 5.95200884E-01 5.15904470E+00 -3.15900379E-16 -2.88403289E+00 -5.15904470E+00 9.47701136E-16 -2.88403289E+00 0.00000000E+00 0.00000000E+00 3.78451223E-01 -4.44844377E+00 2.72388621E-16 -3.13950145E-01 0.00000000E+00 3.77619118E+00 -5.58633346E-01 4.44844377E+00 -8.17165863E-16 -3.13950145E-01 -4.62450044E-16 -3.77619118E+00 -5.58633346E-01 0.00000000E+00 -5.85313880E+00 -1.27333654E+00 7.16802770E-16 5.85313880E+00 -1.27333654E+00 0.00000000E+00 0.00000000E+00 3.44807712E+00 -5.85479887E+00 -2.07132859E+00 5.94490331E-01 5.85479887E+00 2.07132859E+00 5.94490331E-01 -5.85479887E+00 2.07132859E+00 5.94490331E-01 5.85479887E+00 -2.07132859E+00 5.94490331E-01 5.15666437E+00 -3.15754626E-16 -2.88473091E+00 -5.15666437E+00 9.47263878E-16 -2.88473091E+00 0.00000000E+00 0.00000000E+00 3.79165713E-01 -4.44863681E+00 2.72400442E-16 -3.12651837E-01 0.00000000E+00 3.77543821E+00 -5.60627069E-01 4.44863681E+00 -8.17201325E-16 -3.12651837E-01 -4.62357832E-16 -3.77543821E+00 -5.60627069E-01 0.00000000E+00 -5.85156555E+00 -1.27772196E+00 7.16610102E-16 5.85156555E+00 -1.27772196E+00 0.00000000E+00 0.00000000E+00 3.44882440E+00 -5.85453562E+00 -2.07140052E+00 5.96311682E-01 5.85453562E+00 2.07140052E+00 5.96311682E-01 -5.85453562E+00 2.07140052E+00 5.96311682E-01 5.85453562E+00 -2.07140052E+00 5.96311682E-01 5.15780751E+00 -3.15824623E-16 -2.88314853E+00 -5.15780751E+00 9.47473868E-16 -2.88314853E+00 Opt point 1 Gradient at each geome R N= 378 1.46428009E-14 2.19824159E-14 -2.93685106E-02 -2.60470029E-02 2.59966736E-15 -6.10861257E-03 -1.04926105E-14 1.89020604E-02 -4.33777920E-03 2.60470029E-02 -1.34325060E-13 -6.10861257E-03 -1.43045569E-14 -1.89020604E-02 -4.33777920E-03 1.16793844E-14 -6.48182641E-03 -2.79447905E-03 1.44572029E-14 6.48182641E-03 -2.79447905E-03 -2.22087973E-15 -1.88737914E-15 5.37446715E-02 -2.15602306E-04 1.87959732E-04 4.82105874E-04 2.15602306E-04 -1.87959732E-04 4.82105874E-04 -2.15602306E-04 -1.87959732E-04 4.82105874E-04 2.15602306E-04 1.87959732E-04 4.82105874E-04 2.30568578E-03 7.24017625E-15 8.85786245E-05 -2.30568578E-03 9.69061596E-15 8.85786245E-05 -4.23272528E-15 -1.90958360E-14 -5.26671121E-03 -1.77815272E-02 -4.23003172E-15 -5.14718833E-03 -5.09591013E-14 9.41855188E-03 -2.09004856E-03 1.77815272E-02 3.69957971E-14 -5.14718833E-03 -1.51236581E-14 -9.41855188E-03 -2.09004856E-03 1.24849491E-14 -2.03633419E-03 -1.03926606E-03 1.26881549E-14 2.03633419E-03 -1.03926606E-03 -3.33934269E-16 6.10622664E-16 1.87406805E-02 8.92481746E-05 8.41479172E-05 5.85605809E-04 -8.92481747E-05 -8.41479173E-05 5.85605809E-04 8.92481746E-05 -8.41479172E-05 5.85605809E-04 -8.92481747E-05 8.41479172E-05 5.85605809E-04 1.68310748E-03 7.14302800E-15 3.68306663E-04 -1.68310748E-03 9.42000418E-15 3.68306663E-04 -6.67608330E-15 -4.13002965E-14 5.69327826E-03 5.68948443E-03 7.61702001E-15 -1.32211903E-03 -6.43964591E-15 -1.74103374E-03 8.17244613E-04 -5.68948443E-03 -1.54546081E-13 -1.32211903E-03 4.46281331E-16 1.74103374E-03 8.17244613E-04 8.46104832E-15 -1.38461477E-04 -1.46135057E-04 1.22164932E-14 1.38461477E-04 -1.46135057E-04 1.88629494E-15 1.94289029E-16 -7.47087576E-03 8.02707436E-04 -2.38369539E-05 5.15907350E-04 -8.02707436E-04 2.38369541E-05 5.15907350E-04 8.02707436E-04 2.38369539E-05 5.15907350E-04 -8.02707436E-04 -2.38369540E-05 5.15907350E-04 5.55994277E-04 6.79662213E-15 5.07993519E-04 -5.55994277E-04 9.40569440E-15 5.07993519E-04 -4.01068068E-15 1.02140518E-14 6.89977524E-04 2.51489102E-04 -5.90021670E-14 -6.73668342E-04 2.61470804E-14 -6.18227665E-04 9.92906209E-05 -2.51489102E-04 -1.99315391E-14 -6.73668342E-04 -2.84333612E-14 6.18227666E-04 9.92906209E-05 1.07091970E-14 2.46613734E-04 1.54413702E-04 1.66296311E-14 -2.46613734E-04 1.54413702E-04 -5.99628854E-15 -9.57567359E-16 -7.49738250E-04 3.26976620E-04 -1.57078860E-04 5.69902326E-05 -3.26976620E-04 1.57078860E-04 5.69902326E-05 3.26976620E-04 1.57078860E-04 5.69902326E-05 -3.26976620E-04 -1.57078860E-04 5.69902326E-05 5.85522016E-04 6.94580947E-15 3.35863916E-04 -5.85522016E-04 9.51649648E-15 3.35863916E-04 2.64094302E-14 7.99360578E-15 -2.76707477E-04 -1.99182946E-04 -4.09702044E-15 -8.24726214E-05 -7.04872358E-15 1.96272911E-04 -5.20249882E-05 1.99182946E-04 -4.70207640E-14 -8.24726214E-05 1.28955413E-14 -1.96272911E-04 -5.20249882E-05 8.01669018E-15 6.01212864E-05 7.54218415E-05 1.63590168E-14 -6.01212865E-05 7.54218415E-05 -1.66641874E-15 -4.02455846E-16 3.89219982E-04 1.11107774E-04 -7.49537197E-05 -3.89007369E-05 -1.11107774E-04 7.49537199E-05 -3.89007368E-05 1.11107774E-04 7.49537197E-05 -3.89007369E-05 -1.11107774E-04 -7.49537199E-05 -3.89007368E-05 3.04579167E-04 7.18915946E-15 8.06209890E-05 -3.04579167E-04 8.77381799E-15 8.06209890E-05 -8.00748357E-15 7.54951657E-15 -5.49826855E-04 -2.54200046E-06 2.26711756E-16 1.03284356E-04 -8.02679863E-14 2.02038726E-05 4.40543640E-05 2.54200058E-06 -6.81150015E-14 1.03284356E-04 -5.94910067E-14 -2.02038726E-05 4.40543640E-05 5.32450522E-15 4.52441541E-05 4.61770420E-05 1.46796957E-14 -4.52441543E-05 4.61770420E-05 -1.33335183E-15 -1.45716772E-15 3.14411912E-04 -1.60259060E-05 6.87214907E-09 -2.85889943E-05 1.60259061E-05 -6.87203361E-09 -2.85889942E-05 -1.60259060E-05 -6.87213397E-09 -2.85889943E-05 1.60259061E-05 6.87206470E-09 -2.85889942E-05 4.56081608E-05 6.67232382E-15 -1.86303018E-05 -4.56081608E-05 8.74584219E-15 -1.86303017E-05 -3.53189700E-14 -3.99680289E-15 -1.90205717E-04 2.73272209E-05 -9.82383222E-15 3.68879151E-05 1.54331978E-14 4.84019126E-05 5.54860250E-05 -2.73272209E-05 4.60460663E-15 3.68879151E-05 -3.30007763E-15 -4.84019125E-05 5.54860251E-05 1.13750579E-14 6.42020719E-06 1.15428361E-05 1.55817252E-14 -6.42020741E-06 1.15428362E-05 1.99731724E-15 -7.07767178E-16 2.44442175E-05 -1.37221295E-05 3.12172975E-06 -7.81294531E-06 1.37221295E-05 -3.12172967E-06 -7.81294528E-06 -1.37221295E-05 -3.12172977E-06 -7.81294531E-06 1.37221295E-05 3.12172967E-06 -7.81294529E-06 3.66748933E-06 7.24841547E-15 -5.41013596E-06 -3.66748933E-06 9.41891828E-15 -5.41013594E-06 -5.78703752E-15 1.02140518E-14 -2.73818248E-05 8.15980197E-06 -4.10869933E-15 -8.60612990E-06 -5.96733763E-14 1.82829171E-05 4.29156094E-05 -8.15980206E-06 -1.00034130E-13 -8.60612991E-06 -8.44895714E-15 -1.82829172E-05 4.29156094E-05 1.27351351E-14 -2.63410547E-06 -1.22248528E-06 1.08493996E-14 2.63410518E-06 -1.22248523E-06 8.87094218E-16 -4.85722573E-16 -5.40699108E-05 -2.50004233E-06 1.54248811E-06 4.29393902E-06 2.50004239E-06 -1.54248804E-06 4.29393903E-06 -2.50004234E-06 -1.54248812E-06 4.29393901E-06 2.50004238E-06 1.54248810E-06 4.29393902E-06 -1.25630080E-05 6.90136085E-15 -9.49004241E-07 1.25630080E-05 9.19687029E-15 -9.49004264E-07 -5.28604938E-14 6.21724894E-15 2.08735874E-05 -1.25212195E-05 -2.13614628E-14 -1.11383993E-05 -4.34086225E-14 3.05042477E-06 8.87002032E-06 1.25212196E-05 7.58809248E-14 -1.11383993E-05 -2.95145683E-14 -3.05042474E-06 8.87002031E-06 3.71457278E-15 -3.83157825E-06 -2.79945658E-06 1.45825246E-14 3.83157805E-06 -2.79945663E-06 6.65049613E-16 -1.06858966E-15 -2.71642935E-05 4.34199374E-06 -2.19301767E-06 2.83474505E-06 -4.34199383E-06 2.19301749E-06 2.83474503E-06 4.34199373E-06 2.19301766E-06 2.83474506E-06 -4.34199379E-06 -2.19301764E-06 2.83474505E-06 -7.19050162E-06 7.13029276E-15 2.54369875E-06 7.19050162E-06 9.19687368E-15 2.54369873E-06 Optimization Number of geometries I N= 1 9 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= 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Atom Modifiers I N= 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Int Atom Modified Types I N= 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 Atom Modified Types C N= 14 Link Atoms I N= 14 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 14 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 56 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Cartesian Gradient R N= 42 -5.28604938E-14 6.21724894E-15 2.08735874E-05 -1.25212195E-05 -2.13614552E-14 -1.11383993E-05 -4.34086206E-14 3.05042477E-06 8.87002032E-06 1.25212196E-05 7.58809172E-14 -1.11383993E-05 -2.95145701E-14 -3.05042474E-06 8.87002031E-06 3.71457044E-15 -3.83157825E-06 -2.79945658E-06 1.45825269E-14 3.83157805E-06 -2.79945663E-06 6.65049613E-16 -1.06858966E-15 -2.71642935E-05 4.34199374E-06 -2.19301767E-06 2.83474505E-06 -4.34199383E-06 2.19301749E-06 2.83474503E-06 4.34199373E-06 2.19301766E-06 2.83474506E-06 -4.34199379E-06 -2.19301764E-06 2.83474505E-06 -7.19050162E-06 7.13029715E-15 2.54369875E-06 7.19050162E-06 9.19686929E-15 2.54369873E-06 Nonadiabatic coupling R N= 42 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Dipole Moment R N= 3 -3.21783157E-15 6.31649246E-16 1.10856832E-01 Quadrupole Moment R N= 6 2.35600129E+01 -2.48868833E+01 1.32687039E+00 -6.29654222E-15 -4.36996977E-15 -3.37545083E-15 QEq coupling tensors R N= 84 1.10688346E-01 2.13077790E-16 9.34251418E-02 -8.93382590E-17 -2.69711795E-17 -2.04113487E-01 6.66195287E-01 -1.18272051E-13 -3.46700953E-01 1.90092423E-01 1.79196034E-14 -3.19494334E-01 -2.27506119E-01 5.45136852E-15 3.55901941E-01 -2.38090797E-16 -1.86061759E-01 -1.28395822E-01 6.66195287E-01 -3.90713201E-12 -3.46700953E-01 -1.90092423E-01 -2.16353912E-12 -3.19494334E-01 -2.27506119E-01 7.61977287E-15 3.55901941E-01 5.19116000E-16 1.86061759E-01 -1.28395822E-01 -3.66740621E-01 5.72111802E-15 7.43615299E-01 2.48282297E-16 4.29422205E-01 -3.76874678E-01 -3.66740621E-01 9.41868111E-15 7.43615299E-01 -2.03298749E-15 -4.29422205E-01 -3.76874678E-01 -3.45134396E-01 3.47916434E-16 -1.45221091E-01 -4.05925293E-16 -1.03969976E-16 4.90355487E-01 1.82203179E-02 -1.13021229E-01 -7.40129798E-02 5.16867401E-02 7.12234034E-02 5.57926619E-02 1.82203179E-02 -1.13021229E-01 -7.40129798E-02 -5.16867401E-02 -7.12234034E-02 5.57926619E-02 1.82203179E-02 1.13021229E-01 -7.40129798E-02 5.16867401E-02 -7.12234034E-02 5.57926619E-02 1.82203179E-02 1.13021229E-01 -7.40129798E-02 -5.16867401E-02 7.12234034E-02 5.57926619E-02 7.57902575E-02 2.89576304E-17 8.80469479E-02 6.91957668E-02 5.55111512E-17 -1.63837205E-01 7.57902575E-02 4.54917136E-17 8.80469479E-02 -6.91957668E-02 6.14607107E-17 -1.63837205E-01 ClPar MaxAn I 200 ClPar NIntPar I 4 ClPar NRealPar I 16 ClPar NBits I 30 ClPar LenBitVec I 1 ClPar Read BitMap I N= 200 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ClPar Default BitMap I N= 200 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 2016 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 480 ClPar Int Params I N= 800 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 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 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 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 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 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 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 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 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 ClPar Real Params R N= 3200 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 Gaussian Version C N= 2 EM64M-G16RevC.01