c18.mol Freq RMP4SDQ-FC 6-31G(d) Number of atoms I 18 Info1-9 I N= 9 42 30 1002 0 0 100 6 4 401 Full Title C N= 1 c18.mol Route C N= 4 # MP4(FC,SDQ)/6-31G(d) opt freq scf=conver=10 Charge I 0 Multiplicity I 1 Number of electrons I 108 Number of alpha electrons I 54 Number of beta electrons I 54 Number of basis functions I 270 Number of independent functions I 270 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Atomic numbers I N= 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 Nuclear charges R N= 18 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 Current cartesian coordinates R N= 54 -4.44089210E-16 7.00143258E+00 0.00000000E+00 2.39463097E+00 6.57919453E+00 0.00000000E+00 -2.39463097E+00 6.57919453E+00 0.00000000E+00 4.50043411E+00 5.36340852E+00 0.00000000E+00 -4.50043411E+00 5.36340852E+00 0.00000000E+00 6.06341848E+00 3.50071629E+00 0.00000000E+00 -6.06341848E+00 3.50071629E+00 0.00000000E+00 6.89506509E+00 1.21578601E+00 0.00000000E+00 -6.89506509E+00 1.21578601E+00 0.00000000E+00 6.89506509E+00 -1.21578601E+00 0.00000000E+00 -6.89506509E+00 -1.21578601E+00 0.00000000E+00 6.06341848E+00 -3.50071629E+00 0.00000000E+00 -6.06341848E+00 -3.50071629E+00 0.00000000E+00 4.50043411E+00 -5.36340852E+00 0.00000000E+00 -4.50043411E+00 -5.36340852E+00 0.00000000E+00 2.39463097E+00 -6.57919453E+00 0.00000000E+00 -2.39463097E+00 -6.57919453E+00 0.00000000E+00 -8.88178420E-16 -7.00143258E+00 0.00000000E+00 Number of symbols in /Mol/ I 0 Force Field I 0 Atom Types C N= 18 Int Atom Types I N= 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 MM charges R N= 18 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 18 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 Real atomic weights R N= 18 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 Atom fragment info I N= 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Nuclear ZEff R N= 18 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 Nuclear ZNuc R N= 18 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 Nuclear QMom R N= 18 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 18 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 MicOpt I N= 18 -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 54 18 18 18 Redundant internal coordinate indices I N= 216 1 2 0 0 1 3 0 0 2 4 0 0 3 5 0 0 4 6 0 0 5 7 0 0 6 8 0 0 7 9 0 0 8 10 0 0 9 11 0 0 10 12 0 0 11 13 0 0 12 14 0 0 13 15 0 0 14 16 0 0 15 17 0 0 16 18 0 0 17 18 0 0 2 1 3 0 1 2 4 0 1 3 5 0 2 4 6 0 3 5 7 0 4 6 8 0 5 7 9 0 6 8 10 0 7 9 11 0 8 10 12 0 9 11 13 0 10 12 14 0 11 13 15 0 12 14 16 0 13 15 17 0 14 16 18 0 15 17 18 0 16 18 17 0 3 1 2 4 2 1 3 5 1 2 4 6 1 3 5 7 2 4 6 8 3 5 7 9 4 6 8 10 5 7 9 11 6 8 10 12 7 9 11 13 8 10 12 14 9 11 13 15 10 12 14 16 11 13 15 17 12 14 16 18 13 15 17 18 14 16 18 17 15 17 18 16 Redundant internal coordinates R N= 54 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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-IntVec I N= 54 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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= 54 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 54 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.43157202E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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-Constraint2 R N= 54 2.58730563E+00 2.58730563E+00 2.58730564E+00 2.58730563E+00 2.58730564E+00 2.58730564E+00 2.58730563E+00 2.58730563E+00 2.58730563E+00 2.58730563E+00 2.58730563E+00 2.58730563E+00 2.58730564E+00 2.58730564E+00 2.58730563E+00 2.58730564E+00 2.58730563E+00 2.58730563E+00 2.79252681E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252681E+00 2.79252680E+00 2.79252681E+00 2.79252681E+00 2.79252680E+00 2.79252680E+00 2.79252681E+00 2.79252681E+00 2.79252680E+00 2.79252681E+00 2.79252680E+00 2.79252680E+00 2.79252680E+00 2.79252681E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 8 1 1 1 -1 -1 1 -1 1 -1 1 -1 -1 -1 1 1 1 -1 1 1 1 -1 -1 -1 -1 RotTr to input orientation R N= 12 7.66044443E-01 6.42787610E-01 0.00000000E+00 -6.42787610E-01 7.66044443E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 3.94745964E-16 -7.89491929E-16 4.87468708E-26 Number of contracted shells I 72 Number of primitive shells I 198 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 0 Highest angular momentum I 2 Largest degree of contraction I 6 Shell types I N= 72 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 0 -1 -1 2 Number of primitives per shell I N= 72 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 6 3 1 1 Shell to atom map I N= 72 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 Primitive exponents R N= 198 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 3.04752488E+03 4.57369518E+02 1.03948685E+02 2.92101553E+01 9.28666296E+00 3.16392696E+00 7.86827235E+00 1.88128854E+00 5.44249258E-01 1.68714478E-01 8.00000000E-01 Contraction coefficients R N= 198 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 1.83473713E-03 1.40373228E-02 6.88426223E-02 2.32184443E-01 4.67941348E-01 3.62311985E-01 -1.19332420E-01 -1.60854152E-01 1.14345644E+00 1.00000000E+00 1.00000000E+00 P(S=P) Contraction coefficients R N= 198 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 6.89990666E-02 3.16423961E-01 7.44308291E-01 1.00000000E+00 0.00000000E+00 Coordinates of each shell R N= 216 0.00000000E+00 7.00143258E+00 0.00000000E+00 0.00000000E+00 7.00143258E+00 0.00000000E+00 0.00000000E+00 7.00143258E+00 0.00000000E+00 0.00000000E+00 7.00143258E+00 0.00000000E+00 2.39463097E+00 6.57919453E+00 0.00000000E+00 2.39463097E+00 6.57919453E+00 0.00000000E+00 2.39463097E+00 6.57919453E+00 0.00000000E+00 2.39463097E+00 6.57919453E+00 0.00000000E+00 -2.39463097E+00 6.57919453E+00 0.00000000E+00 -2.39463097E+00 6.57919453E+00 0.00000000E+00 -2.39463097E+00 6.57919453E+00 0.00000000E+00 -2.39463097E+00 6.57919453E+00 0.00000000E+00 4.50043411E+00 5.36340852E+00 0.00000000E+00 4.50043411E+00 5.36340852E+00 0.00000000E+00 4.50043411E+00 5.36340852E+00 0.00000000E+00 4.50043411E+00 5.36340852E+00 0.00000000E+00 -4.50043411E+00 5.36340852E+00 0.00000000E+00 -4.50043411E+00 5.36340852E+00 0.00000000E+00 -4.50043411E+00 5.36340852E+00 0.00000000E+00 -4.50043411E+00 5.36340852E+00 0.00000000E+00 6.06341848E+00 3.50071629E+00 0.00000000E+00 6.06341848E+00 3.50071629E+00 0.00000000E+00 6.06341848E+00 3.50071629E+00 0.00000000E+00 6.06341848E+00 3.50071629E+00 0.00000000E+00 -6.06341848E+00 3.50071629E+00 0.00000000E+00 -6.06341848E+00 3.50071629E+00 0.00000000E+00 -6.06341848E+00 3.50071629E+00 0.00000000E+00 -6.06341848E+00 3.50071629E+00 0.00000000E+00 6.89506509E+00 1.21578601E+00 0.00000000E+00 6.89506509E+00 1.21578601E+00 0.00000000E+00 6.89506509E+00 1.21578601E+00 0.00000000E+00 6.89506509E+00 1.21578601E+00 0.00000000E+00 -6.89506509E+00 1.21578601E+00 0.00000000E+00 -6.89506509E+00 1.21578601E+00 0.00000000E+00 -6.89506509E+00 1.21578601E+00 0.00000000E+00 -6.89506509E+00 1.21578601E+00 0.00000000E+00 6.89506509E+00 -1.21578601E+00 0.00000000E+00 6.89506509E+00 -1.21578601E+00 0.00000000E+00 6.89506509E+00 -1.21578601E+00 0.00000000E+00 6.89506509E+00 -1.21578601E+00 0.00000000E+00 -6.89506509E+00 -1.21578601E+00 0.00000000E+00 -6.89506509E+00 -1.21578601E+00 0.00000000E+00 -6.89506509E+00 -1.21578601E+00 0.00000000E+00 -6.89506509E+00 -1.21578601E+00 0.00000000E+00 6.06341848E+00 -3.50071629E+00 0.00000000E+00 6.06341848E+00 -3.50071629E+00 0.00000000E+00 6.06341848E+00 -3.50071629E+00 0.00000000E+00 6.06341848E+00 -3.50071629E+00 0.00000000E+00 -6.06341848E+00 -3.50071629E+00 0.00000000E+00 -6.06341848E+00 -3.50071629E+00 0.00000000E+00 -6.06341848E+00 -3.50071629E+00 0.00000000E+00 -6.06341848E+00 -3.50071629E+00 0.00000000E+00 4.50043411E+00 -5.36340852E+00 0.00000000E+00 4.50043411E+00 -5.36340852E+00 0.00000000E+00 4.50043411E+00 -5.36340852E+00 0.00000000E+00 4.50043411E+00 -5.36340852E+00 0.00000000E+00 -4.50043411E+00 -5.36340852E+00 0.00000000E+00 -4.50043411E+00 -5.36340852E+00 0.00000000E+00 -4.50043411E+00 -5.36340852E+00 0.00000000E+00 -4.50043411E+00 -5.36340852E+00 0.00000000E+00 2.39463097E+00 -6.57919453E+00 0.00000000E+00 2.39463097E+00 -6.57919453E+00 0.00000000E+00 2.39463097E+00 -6.57919453E+00 0.00000000E+00 2.39463097E+00 -6.57919453E+00 0.00000000E+00 -2.39463097E+00 -6.57919453E+00 0.00000000E+00 -2.39463097E+00 -6.57919453E+00 0.00000000E+00 -2.39463097E+00 -6.57919453E+00 0.00000000E+00 -2.39463097E+00 -6.57919453E+00 0.00000000E+00 -1.33226763E-15 -7.00143258E+00 0.00000000E+00 -1.33226763E-15 -7.00143258E+00 0.00000000E+00 -1.33226763E-15 -7.00143258E+00 0.00000000E+00 -1.33226763E-15 -7.00143258E+00 0.00000000E+00 Num ILSW I 100 ILSW I N= 100 0 1 0 1 2 0 0 0 0 0 0 -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 1 0 0 -2000000000 1 0 0 0 0 0 4 52 0 0 0 0 0 0 0 0 0 0 0 0 4 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 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 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 MxBond I 2 NBond I N= 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 IBond I N= 36 2 3 1 4 1 5 2 6 3 7 4 8 5 9 6 10 7 11 8 12 9 13 10 14 11 15 12 16 13 17 14 18 15 18 16 17 RBond R N= 36 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 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2.85835126E+00 2.85835137E+00 2.86166777E+00 2.86166797E+00 3.10641071E+00 3.10641190E+00 3.13197288E+00 3.13197291E+00 3.24041465E+00 3.24041509E+00 3.41054297E+00 3.41054297E+00 3.45516035E+00 3.45516537E+00 3.57368233E+00 3.57368336E+00 3.68544245E+00 3.68544256E+00 3.71438263E+00 3.74921194E+00 3.74923316E+00 3.88860503E+00 3.93283827E+00 3.93283899E+00 4.13325744E+00 4.13325882E+00 4.25485525E+00 4.41834860E+00 4.45033876E+00 4.45034035E+00 4.51544233E+00 4.51544263E+00 4.61842259E+00 4.61842259E+00 4.76289920E+00 4.76289923E+00 4.94996661E+00 4.94996667E+00 5.19948029E+00 5.19948061E+00 5.59657737E+00 5.59657884E+00 6.27676470E+00 6.27676993E+00 6.80615951E+00 Alpha MO coefficients R N= 72900 2.34439828E-01 6.06090420E-03 0.00000000E+00 2.64169130E-05 0.00000000E+00 -6.91698737E-04 0.00000000E+00 -4.05871379E-05 0.00000000E+00 -3.31629522E-04 -7.27434640E-04 -7.52916874E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.34439828E-01 6.06090420E-03 9.03511639E-06 2.48237782E-05 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-8.95289605E-02 1.70966159E-04 -3.13392012E-03 3.25011073E+01 5.62935700E+01 -1.86091177E-03 -1.28184657E-01 1.28172342E-01 -2.70817868E-07 -8.54619391E-02 -5.14652577E-06 -1.25536805E-04 -1.93754350E-06 -2.10013980E-05 -5.16817655E-02 8.95289605E-02 -1.70966159E-04 3.13392037E-03 3.25011073E+01 -5.62935700E+01 1.86091177E-03 1.28184657E-01 -1.28172342E-01 2.70818342E-07 -8.54619391E-02 -5.14652577E-06 1.25536805E-04 1.28396988E-06 1.43023913E-05 -7.91907195E-02 -6.64544650E-02 -8.99393171E-05 -2.09624546E-03 4.97965943E+01 4.17843049E+01 9.77215586E-04 -1.45774956E-01 1.45766385E-01 -1.71555560E-07 2.96731162E-02 3.17561311E-05 6.67424049E-05 -1.28397042E-06 -1.43023946E-05 -7.91907195E-02 6.64544650E-02 8.99393171E-05 2.09624589E-03 4.97965943E+01 -4.17843049E+01 -9.77215585E-04 1.45774956E-01 -1.45766385E-01 1.71554900E-07 2.96731162E-02 3.17561311E-05 -6.67424049E-05 6.58395765E-07 7.50473539E-06 -9.71461224E-02 -3.53603262E-02 3.85817761E-05 -1.04888221E-03 6.10860471E+01 2.22335031E+01 -4.18964547E-04 -9.51510919E-02 9.51465429E-02 -2.81937888E-08 1.30929909E-01 -3.83185462E-05 -2.79730885E-05 -6.58396039E-07 -7.50473917E-06 -9.71461224E-02 3.53603262E-02 -3.85817760E-05 1.04888269E-03 6.10860471E+01 -2.22335031E+01 4.18964547E-04 9.51510919E-02 -9.51465429E-02 2.81939053E-08 1.30929909E-01 -3.83185462E-05 2.79730885E-05 -9.55499712E-14 -1.45561233E-12 -1.03381666E-01 4.45580967E-13 -7.09748535E-14 2.31113735E-10 6.50069388E+01 -1.15281818E-13 3.06800314E-13 7.01257862E-13 1.07149905E-13 2.98309641E-13 1.70920844E-01 3.90841271E-05 -9.02881455E-15 Total SCF Density R N= 36585 2.06171797E+00 -9.92307727E-02 2.99379789E-01 1.50297675E-14 -8.36694760E-14 4.04224473E-01 7.46038543E-03 -2.13037499E-02 5.30265953E-15 3.36315595E-01 -2.78553561E-05 7.57585740E-05 -1.27656362E-15 -1.90593888E-05 3.28950763E-01 -1.27609920E-01 2.13108012E-01 1.94965579E-12 -1.75299942E-01 -1.00045936E-05 2.64910687E-01 -6.75092164E-12 1.14873152E-11 5.15691884E-02 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-1.95894800E-05 -1.95968514E-09 4.12984127E-09 1.68767394E-09 -1.18778580E-08 9.21911745E-05 1.51094447E-08 1.71462566E-08 4.41103169E-09 6.32391328E-05 -2.25708672E-09 1.86724414E-09 -2.60417965E-10 -1.74653267E-09 -1.01651790E-05 -1.95894800E-05 1.98085783E-09 -2.14038508E-09 -3.14178704E-08 3.74785460E-09 1.97129298E-04 -4.14953140E-09 -3.22881574E-08 -3.28662667E-09 2.26179112E-04 1.63077169E-10 -8.36736714E-10 3.67241457E-10 -2.89277139E-09 -2.24807810E-06 1.52368952E-05 1.98085843E-09 -2.14038492E-09 3.14178704E-08 3.74785417E-09 1.97129298E-04 -4.14953256E-09 3.22881570E-08 -3.28662947E-09 2.26179112E-04 1.63077161E-10 -8.36736711E-10 3.67241444E-10 2.89277138E-09 2.24807810E-06 1.52368952E-05 3.56445477E-09 -1.08253707E-08 4.60195657E-08 1.19444976E-10 -2.32518985E-04 -4.61763525E-08 4.44892526E-08 1.37078632E-08 -1.37785637E-04 -1.15802630E-09 1.59075977E-09 3.49520564E-10 -3.84600811E-09 8.83608369E-06 3.46548994E-05 3.56445334E-09 -1.08253703E-08 -4.60195656E-08 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8.33420716E-08 2.99886740E-04 1.47588713E-08 -1.07433050E-08 -1.65616956E-08 -1.54313839E-08 1.61674600E-04 -1.01115158E-04 2.16679950E-07 -4.34128275E-07 9.84110997E-07 4.42495711E-07 3.32460393E-03 -8.52139030E-08 -2.13558032E-07 1.15137719E-07 1.89060266E-03 -6.17625074E-08 4.09779951E-08 2.09850209E-08 4.42855913E-08 -1.93526547E-04 -1.12102535E-05 2.16679950E-07 -4.34128274E-07 -9.84110997E-07 4.42495711E-07 3.32460393E-03 -8.52139038E-08 2.13558031E-07 1.15137720E-07 1.89060266E-03 -6.17625074E-08 4.09779950E-08 2.09850208E-08 -4.42855913E-08 1.93526547E-04 -1.12102535E-05 3.81478200E-07 -1.48338954E-06 -4.52675366E-17 -8.97573663E-07 4.52272477E-03 -1.57459515E-06 -9.44450657E-16 -6.73943253E-07 2.73948787E-03 -1.06002878E-07 6.38810351E-08 5.64631141E-08 -6.25511869E-18 -1.62427865E-17 6.93397244E-05 Total MP4 Density R N= 36585 2.06259476E+00 -1.04576986E-01 3.41554447E-01 -1.04343029E-13 -1.87377455E-13 4.12815320E-01 5.75841836E-03 -1.65733746E-02 -1.41162113E-13 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-1.15462634E-07 -1.45362965E-07 -1.68062143E-08 -1.36925841E-07 9.17760096E-08 -4.85398225E-08 1.44135434E-07 6.79192213E-08 1.36179998E-07 2.23109857E-03 2.89540525E-03 1.05459658E-03 2.23109891E-03 -9.63237446E-04 1.05459664E-03 -2.43931718E-03 -9.63237461E-04 -3.78726609E-03 -2.43931710E-03 -2.94260525E-03 -3.78726605E-03 -1.90200159E-03 -2.94260538E-03 4.44624769E-03 -1.90200184E-03 5.70956400E-03 9.48202062E-09 1.25293883E-08 9.61450129E-09 9.17064910E-09 5.06191127E-09 -2.26022718E-09 -5.75276154E-09 -1.52771686E-08 -1.67928975E-08 -1.88423951E-08 -1.73859171E-08 -1.36955971E-08 -9.83799662E-09 3.89393428E-09 7.92510765E-09 1.16620806E-08 1.39689635E-08 1.65364037E-08 1.29719232E-07 1.17544009E-07 8.72775286E-08 5.92561219E-08 1.39343032E-09 -2.72452049E-08 -8.92966344E-08 -1.08820488E-07 -1.45362966E-07 -1.46741181E-07 -1.36925841E-07 -1.15462635E-07 -4.85398229E-08 -1.68062146E-08 6.79192217E-08 9.17760098E-08 1.36179999E-07 1.44135435E-07 2.89540551E-03 2.23109866E-03 2.23109916E-03 1.05459661E-03 1.05459661E-03 -9.63237380E-04 -9.63237765E-04 -2.43931710E-03 -2.43931747E-03 -3.78726617E-03 -3.78726614E-03 -2.94260574E-03 -2.94260535E-03 -1.90200210E-03 -1.90200181E-03 4.44624781E-03 4.44624774E-03 5.70956494E-03 Mulliken Charges R N= 18 -9.05514058E-06 7.72171205E-06 7.72180653E-06 3.81716222E-06 3.81735689E-06 -2.57180632E-06 -2.57178674E-06 -2.09213303E-06 -2.09223966E-06 -1.06381156E-06 -1.06369225E-06 -7.48088513E-07 -7.48287504E-07 -2.80440061E-07 -2.80554211E-07 -2.50444425E-07 -2.50183737E-07 -9.43275591E-09 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 54 Opt point 1 Results for each geome R N= 2 -6.83164087E+02 0.00000000E+00 Opt point 1 Geometries R N= 54 0.00000000E+00 7.00143258E+00 0.00000000E+00 2.39463097E+00 6.57919453E+00 0.00000000E+00 -2.39463097E+00 6.57919453E+00 0.00000000E+00 4.50043411E+00 5.36340852E+00 0.00000000E+00 -4.50043411E+00 5.36340852E+00 0.00000000E+00 6.06341848E+00 3.50071629E+00 0.00000000E+00 -6.06341848E+00 3.50071629E+00 0.00000000E+00 6.89506509E+00 1.21578601E+00 0.00000000E+00 -6.89506509E+00 1.21578601E+00 0.00000000E+00 6.89506509E+00 -1.21578601E+00 0.00000000E+00 -6.89506509E+00 -1.21578601E+00 0.00000000E+00 6.06341848E+00 -3.50071629E+00 0.00000000E+00 -6.06341848E+00 -3.50071629E+00 0.00000000E+00 4.50043411E+00 -5.36340852E+00 0.00000000E+00 -4.50043411E+00 -5.36340852E+00 0.00000000E+00 2.39463097E+00 -6.57919453E+00 0.00000000E+00 -2.39463097E+00 -6.57919453E+00 0.00000000E+00 -1.33226763E-15 -7.00143258E+00 0.00000000E+00 Opt point 1 Gradient at each geome R N= 54 1.20981708E-09 -1.42877051E-04 -1.55604177E-16 -4.88574313E-05 -1.34267070E-04 -1.77246116E-16 4.88574233E-05 -1.34266002E-04 -1.50762200E-16 -9.18479747E-05 -1.09451756E-04 -1.63403109E-16 9.18445126E-05 -1.09453765E-04 -1.39584285E-16 -1.23740900E-04 -7.14420137E-05 -1.58271259E-16 1.23740614E-04 -7.14410418E-05 -1.34708474E-16 -1.40710925E-04 -2.48134362E-05 -1.46683958E-16 1.40711367E-04 -2.48109473E-05 -1.19222746E-16 -1.40710368E-04 2.48142858E-05 -1.14668864E-16 1.40711501E-04 2.48096807E-05 -9.10720068E-17 -1.23739125E-04 7.14407330E-05 -7.32082454E-17 1.23736682E-04 7.14435809E-05 -6.70326844E-17 -9.18426587E-05 1.09451528E-04 -2.72459558E-17 9.18445447E-05 1.09452354E-04 -3.86508343E-17 -4.88675494E-05 1.34264048E-04 1.61817116E-16 4.88737852E-05 1.34263777E-04 1.42157456E-16 -4.70873173E-09 1.42883094E-04 1.45339034E-15 Optimization Number of geometries I N= 1 1 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= 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Atom Modifiers I N= 18 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= 18 Int Atom Modified Types I N= 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 18 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 18 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 72 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 54 1.20981708E-09 -1.42877051E-04 -1.55604177E-16 -4.88574313E-05 -1.34267070E-04 -1.77246116E-16 4.88574233E-05 -1.34266002E-04 -1.50762200E-16 -9.18479747E-05 -1.09451756E-04 -1.63403109E-16 9.18445126E-05 -1.09453765E-04 -1.39584285E-16 -1.23740900E-04 -7.14420137E-05 -1.58271259E-16 1.23740614E-04 -7.14410418E-05 -1.34708474E-16 -1.40710925E-04 -2.48134362E-05 -1.46683958E-16 1.40711367E-04 -2.48109473E-05 -1.19222746E-16 -1.40710368E-04 2.48142858E-05 -1.14668864E-16 1.40711501E-04 2.48096807E-05 -9.10720068E-17 -1.23739125E-04 7.14407330E-05 -7.32082454E-17 1.23736682E-04 7.14435809E-05 -6.70326844E-17 -9.18426587E-05 1.09451528E-04 -2.72459558E-17 9.18445447E-05 1.09452354E-04 -3.86508343E-17 -4.88675494E-05 1.34264048E-04 1.61817116E-16 4.88737852E-05 1.34263777E-04 1.42157456E-16 -4.70873173E-09 1.42883094E-04 1.45339034E-15 Cartesian Force Constants R N= 1485 -1.05178795E+00 3.88584853E-09 -3.77585818E-02 1.00272052E-08 -4.56585791E-09 -5.07462847E-02 1.65121894E+00 1.39238148E-01 -2.60332849E-08 -9.33169043E-01 -7.14914281E-01 6.95617503E-02 -1.76792727E-08 3.25902759E-01 -1.56377487E-01 -1.84166183E-08 2.64768659E-08 6.30237505E-02 7.86087540E-09 -7.72000916E-09 -5.07462847E-02 1.65121894E+00 -1.39238144E-01 -2.63615818E-08 -2.21654906E+00 8.08940975E-01 3.87608596E-08 -9.33169048E-01 7.14914285E-01 6.95617517E-02 1.85812611E-08 -8.08940995E-01 2.04143424E-01 -1.71288426E-08 -3.25902753E-01 -1.56377482E-01 -1.84166183E-08 -2.55169899E-08 6.30237505E-02 4.11008287E-08 2.35578547E-08 -6.85402857E-02 1.09841062E-08 -8.60996810E-10 -5.07462847E-02 -1.93338184E+00 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-2.21879171E+00 -3.54967830E-09 3.79319869E-01 2.23902656E+00 -1.49729129E-08 3.85353447E-01 2.22743183E+00 1.16338297E-08 4.26844593E-01 -2.25343776E+00 2.67502781E-08 -1.12935219E+00 -1.97300697E+00 -2.60354747E-09 -1.21637725E+00 2.00089935E+00 -1.86823333E-08 1.75580975E+00 1.48615937E+00 1.57768917E-08 1.28118145E+00 -1.15590779E+00 8.25033882E-09 -2.21654906E+00 -8.08940995E-01 -4.11008287E-08 -9.33169043E-01 -8.18641596E-01 1.71360693E-02 2.16452223E-09 7.63168802E-01 -2.95826004E-01 -1.31465076E-08 7.76151392E-01 2.63417006E-01 -7.36052118E-10 -6.15854363E-01 5.39249900E-01 -2.08023733E-09 -6.41643440E-01 -5.12679843E-01 -2.13140058E-09 3.93683900E-01 -7.18191356E-01 9.73432504E-09 4.32197272E-01 7.01901736E-01 -7.47976964E-09 -1.22412969E-01 8.10704677E-01 -1.99506465E-10 -1.75041583E-01 -8.12322385E-01 -8.12677841E-09 -1.66581730E-01 -8.04478857E-01 -6.46535144E-09 -9.76396039E-02 8.41402985E-01 8.41008689E-09 4.41061173E-01 6.96349676E-01 2.58577738E-08 3.83017378E-01 -7.96028390E-01 3.80364550E-08 -6.69638787E-01 -4.87562171E-01 -2.17390447E-08 -3.01755359E-01 4.39599237E-01 -3.11789700E-08 8.08940975E-01 2.04143424E-01 -2.35578547E-08 3.25902759E-01 -1.56377487E-01 2.06898586E-09 2.96679160E-09 -7.73871538E-03 -2.19964483E-08 1.31465076E-08 7.49269575E-03 6.49068758E-09 -7.26092531E-09 8.62579031E-03 5.88365453E-10 -2.51758396E-09 -7.73871538E-03 1.60206148E-09 3.17386481E-09 -1.06388425E-02 3.62603231E-09 -2.08175458E-09 8.62579031E-03 -8.38732156E-09 -1.03343892E-08 1.47684668E-02 3.97226217E-09 -2.61735875E-09 -1.06388425E-02 2.50128348E-08 7.05414903E-09 -2.42338313E-02 5.41005583E-09 1.23923253E-08 1.47684668E-02 -1.09381191E-08 -2.45327113E-08 4.63604616E-02 5.40329534E-09 -1.61566410E-08 -2.42338313E-02 -4.66277585E-08 8.37273972E-09 -6.85402857E-02 6.09179017E-09 2.73714639E-08 4.63604616E-02 3.05099531E-08 7.70917429E-09 6.30237505E-02 -3.87608596E-08 1.71288426E-08 -6.85402857E-02 -7.86087540E-09 7.72000916E-09 -5.07462847E-02 -2.39261505E+00 1.96094180E-09 2.51662705E-08 2.24881563E+00 -8.18641596E-01 -2.06898586E-09 2.24881562E+00 8.18641606E-01 -2.06898586E-09 -1.83443523E+00 1.53970716E+00 -3.61586850E-09 -1.83443521E+00 -1.53970718E+00 -3.61586850E-09 1.19862629E+00 -2.07759979E+00 -3.26737127E-09 1.19862629E+00 2.07759979E+00 -3.26737127E-09 -4.16174945E-01 2.36876289E+00 1.31435044E-08 -4.16174900E-01 -2.36876290E+00 1.31435044E-08 -4.23427756E-01 -2.38057262E+00 -1.12904138E-08 -4.23427778E-01 2.38057262E+00 -1.12904138E-08 1.23096043E+00 2.11165044E+00 2.22606198E-08 1.23096041E+00 -2.11165045E+00 2.22606198E-08 -1.93338183E+00 -1.58693656E+00 -3.05648846E-08 -1.93338184E+00 1.58693655E+00 -3.05648846E-08 1.65121894E+00 7.14914285E-01 1.84166183E-08 1.65121894E+00 -7.14914281E-01 1.84166183E-08 -1.05178795E+00 1.96094185E-09 -1.80552756E-02 -4.83044780E-09 6.37667551E-03 1.71360693E-02 -2.96679160E-09 -6.37666574E-03 1.71360729E-02 1.55038718E-09 -1.25956434E-02 -1.44945585E-02 9.04298383E-09 1.25956275E-02 -1.44945719E-02 -2.09935881E-09 1.87789520E-02 9.96551874E-03 -1.40153623E-09 -1.87789472E-02 9.96552700E-03 -3.45741501E-09 -2.52506646E-02 -2.95046359E-03 -2.09643893E-09 2.52506566E-02 -2.95050900E-03 -3.17596022E-09 3.34955184E-02 -9.57475953E-03 2.34078935E-08 -3.34955222E-02 -9.57473788E-03 -1.27577115E-08 -4.41477136E-02 3.72871494E-02 -1.50320051E-08 4.41477044E-02 3.72871653E-02 1.70520306E-08 3.09454084E-02 -7.90238116E-02 -3.61944535E-08 -3.09454236E-02 -7.90237988E-02 2.93528418E-08 -1.39238144E-01 6.95617517E-02 2.55169899E-08 1.39238148E-01 6.95617503E-02 -2.64768659E-08 3.88584842E-09 -3.77585818E-02 -2.51662705E-08 4.83044780E-09 7.49269575E-03 1.41394710E-09 -2.16452223E-09 -7.73871538E-03 9.29508259E-10 3.49550701E-09 -7.73871538E-03 4.11935780E-09 -7.16033322E-10 8.62579031E-03 8.58263393E-09 -4.60309204E-09 8.62579031E-03 4.62789486E-09 -1.10091902E-09 -1.06388425E-02 4.19919654E-10 3.53039464E-09 -1.06388425E-02 8.45364671E-10 1.34953247E-08 1.47684668E-02 -4.34693489E-09 -1.25797822E-08 1.47684668E-02 1.06033334E-08 -1.33342404E-08 -2.42338313E-02 2.10917152E-08 1.51836251E-08 -2.42338313E-02 -3.63718173E-09 2.78042776E-08 4.63604616E-02 -1.88778838E-09 -2.67942648E-08 4.63604616E-02 -4.22817030E-08 2.83885227E-09 -6.85402857E-02 -4.66794063E-08 -8.07983093E-09 -6.85402857E-02 2.63615818E-08 -1.85812611E-08 6.30237505E-02 2.60332849E-08 1.76792727E-08 6.30237505E-02 -1.00272052E-08 4.56585791E-09 -5.07462847E-02 Nonadiabatic coupling R N= 54 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 -4.47117898E-11 -7.68736186E-11 4.57409745E-32 Dipole Derivatives R N= 162 1.02168965E-01 -6.93889390E-18 -2.45880668E-11 -5.99884623E-08 -1.02135529E-01 1.87420382E-12 -7.91956368E-10 0.00000000E+00 -1.14813880E-06 7.82698598E-02 -6.56621916E-02 -2.24642095E-11 -6.56622516E-02 -7.82364240E-02 1.01707896E-11 -7.44195555E-10 2.70865030E-10 -1.14813880E-06 7.82698983E-02 6.56622057E-02 -2.37462404E-11 6.56621457E-02 -7.82364625E-02 -6.64843863E-12 -7.44195555E-10 -2.70865030E-10 -1.14813880E-06 1.77552399E-02 -1.00600300E-01 -1.76308369E-11 -1.00600360E-01 -1.77218041E-02 1.72406281E-11 -6.06673775E-10 5.09059740E-10 -1.14813880E-06 1.77552990E-02 1.00600350E-01 -2.00402669E-11 1.00600290E-01 -1.77218632E-02 -1.43691813E-11 -6.06673775E-10 -5.09059740E-10 -1.14813880E-06 -5.10594316E-02 -8.84663959E-02 -1.06709253E-11 -8.84664559E-02 5.10928674E-02 2.22309924E-11 -3.95978184E-10 6.85854333E-10 -1.14813880E-06 -5.10593796E-02 8.84664859E-02 -1.39171415E-11 8.84664259E-02 5.10928154E-02 -2.03567886E-11 -3.95978184E-10 -6.85854333E-10 -1.14813880E-06 -9.59750050E-02 -3.49380680E-02 -2.42394254E-12 -3.49381280E-02 9.60084408E-02 2.45399709E-11 -1.37521780E-10 7.79924771E-10 -1.14813880E-06 -9.59749845E-02 3.49381843E-02 -6.11540344E-12 3.49381243E-02 9.60084203E-02 -2.38890667E-11 -1.37521780E-10 -7.79924771E-10 -1.14813880E-06 -9.59749845E-02 3.49381843E-02 6.11540344E-12 3.49381243E-02 9.60084203E-02 2.38890667E-11 1.37521780E-10 7.79924771E-10 -1.14813880E-06 -9.59750050E-02 -3.49380680E-02 2.42394254E-12 -3.49381280E-02 9.60084408E-02 -2.45399709E-11 1.37521780E-10 -7.79924771E-10 -1.14813880E-06 -5.10593796E-02 8.84664859E-02 1.39171415E-11 8.84664259E-02 5.10928154E-02 2.03567886E-11 3.95978184E-10 6.85854333E-10 -1.14813880E-06 -5.10594316E-02 -8.84663959E-02 1.06709253E-11 -8.84664559E-02 5.10928674E-02 -2.22309924E-11 3.95978184E-10 -6.85854333E-10 -1.14813880E-06 1.77552990E-02 1.00600350E-01 2.00402669E-11 1.00600290E-01 -1.77218632E-02 1.43691813E-11 6.06673775E-10 5.09059740E-10 -1.14813880E-06 1.77552399E-02 -1.00600300E-01 1.76308369E-11 -1.00600360E-01 -1.77218041E-02 -1.72406281E-11 6.06673775E-10 -5.09059740E-10 -1.14813880E-06 7.82698983E-02 6.56622057E-02 2.37462404E-11 6.56621457E-02 -7.82364625E-02 6.64843863E-12 7.44195555E-10 2.70865030E-10 -1.14813880E-06 7.82698598E-02 -6.56621916E-02 2.24642095E-11 -6.56622516E-02 -7.82364240E-02 -1.01707896E-11 7.44195555E-10 -2.70865030E-10 -1.14813880E-06 1.02168965E-01 4.85722573E-17 2.45880668E-11 -5.99884623E-08 -1.02135529E-01 -1.87420382E-12 7.91956368E-10 1.03397577E-25 -1.14813880E-06 QEq coupling tensors R N= 108 1.16549119E-01 -4.62622995E-13 -4.81731178E-02 3.81437232E-14 3.04313824E-04 -6.83760010E-02 9.72806941E-02 -5.29409625E-02 -2.89040677E-02 9.35535939E-05 -3.14074089E-04 -6.83766263E-02 9.72806941E-02 5.29409625E-02 -2.89040677E-02 -9.35535939E-05 -3.14074089E-04 -6.83766263E-02 4.84898381E-02 -8.11098436E-02 1.98861226E-02 1.78925484E-05 2.54233796E-04 -6.83759606E-02 4.84898381E-02 8.11098436E-02 1.98861226E-02 -1.78925484E-05 2.54233796E-04 -6.83759607E-02 -6.99242391E-03 -7.13268470E-02 7.53686819E-02 -1.65608417E-04 -8.65500659E-05 -6.83762580E-02 -6.99242391E-03 7.13268470E-02 7.53686819E-02 1.65608417E-04 -8.65500659E-05 -6.83762580E-02 -4.32060642E-02 -2.81691439E-02 1.11582046E-01 1.87628066E-04 2.09217405E-05 -6.83759820E-02 -4.32060642E-02 2.81691439E-02 1.11582046E-01 -1.87628066E-04 2.09217405E-05 -6.83759820E-02 -4.32060040E-02 2.81691601E-02 1.11582269E-01 -1.91869473E-04 3.34740572E-05 -6.83762648E-02 -4.32060040E-02 -2.81691601E-02 1.11582269E-01 1.91869473E-04 3.34740572E-05 -6.83762648E-02 -6.99252481E-03 7.13267475E-02 7.53685161E-02 1.73405754E-04 -9.89026755E-05 -6.83759913E-02 -6.99252481E-03 -7.13267475E-02 7.53685161E-02 -1.73405754E-04 -9.89026755E-05 -6.83759913E-02 4.84899927E-02 8.11098658E-02 1.98862774E-02 -1.31566423E-04 1.56790320E-04 -6.83762701E-02 4.84899927E-02 -8.11098658E-02 1.98862774E-02 1.31566423E-04 1.56790320E-04 -6.83762701E-02 9.72802088E-02 5.29406538E-02 -2.89042196E-02 7.07687333E-05 -1.94717972E-04 -6.83759892E-02 9.72802088E-02 -5.29406538E-02 -2.89042196E-02 -7.07687332E-05 -1.94717972E-04 -6.83759892E-02 1.16549250E-01 9.34183286E-14 -4.81729792E-02 3.05040281E-15 2.08701401E-04 -6.83762710E-02 Number of Normal Modes I 48 Vib-LE2Fix I 14 Vib-NDFDPol I 0 Vib-NumROA I 0 Vib-NDim I 18 Vib-NDim0 I 18 Vib-LFlags I 8 Vib-IFlags I N= 384 0 0 1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 4 0 0 0 0 0 0 0 5 0 0 0 0 0 0 0 6 0 0 0 0 0 0 0 7 0 0 0 0 0 0 0 8 0 0 0 0 0 0 0 9 0 0 0 0 0 0 0 10 0 0 0 0 0 0 0 11 0 0 0 0 0 0 0 12 0 0 0 0 0 0 0 13 0 0 0 0 0 0 0 14 0 0 0 0 0 0 0 15 0 0 0 0 0 0 0 16 0 0 0 0 0 0 0 17 0 0 0 0 0 0 0 18 0 0 0 0 0 0 0 19 0 0 0 0 0 0 0 20 0 0 0 0 0 0 0 21 0 0 0 0 0 0 0 22 0 0 0 0 0 0 0 23 0 0 0 0 0 0 0 24 0 0 0 0 0 0 0 25 0 0 0 0 0 0 0 26 0 0 0 0 0 0 0 27 0 0 0 0 0 0 0 28 0 0 0 0 0 0 0 29 0 0 0 0 0 0 0 30 0 0 0 0 0 0 0 31 0 0 0 0 0 0 0 32 0 0 0 0 0 0 0 33 0 0 0 0 0 0 0 34 0 0 0 0 0 0 0 35 0 0 0 0 0 0 0 36 0 0 0 0 0 0 0 37 0 0 0 0 0 0 0 38 0 0 0 0 0 0 0 39 0 0 0 0 0 0 0 40 0 0 0 0 0 0 0 41 0 0 0 0 0 0 0 42 0 0 0 0 0 0 0 43 0 0 0 0 0 0 0 44 0 0 0 0 0 0 0 45 0 0 0 0 0 0 0 46 0 0 0 0 0 0 0 47 0 0 0 0 0 0 0 48 0 0 0 0 0 Vib-AtMass R N= 18 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 Vib-E2 R N= 672 -9.49562536E+03 -1.32221053E+03 -1.09660306E+03 -8.52940447E+02 -8.52940447E+02 -7.82354879E+02 -7.82354879E+02 -4.74959953E+02 -4.74959953E+02 -3.72916324E+02 -3.72916324E+02 5.62952662E+01 5.62952662E+01 7.72123325E+01 7.72123325E+01 1.55351429E+02 1.55351429E+02 1.79875747E+02 1.79875747E+02 1.95050092E+02 1.95050092E+02 2.61832746E+02 2.61832746E+02 2.90508488E+02 2.90508488E+02 3.05143499E+02 3.05143499E+02 3.17307585E+02 3.17307585E+02 3.61831432E+02 3.61831432E+02 4.69200572E+02 6.48650133E+02 6.48650133E+02 9.97992503E+02 9.97992503E+02 1.36515776E+03 1.36515776E+03 1.70159335E+03 1.70159335E+03 1.98098014E+03 1.98098014E+03 2.18006142E+03 2.18006142E+03 2.22596627E+03 2.22596627E+03 2.27270932E+03 2.27270932E+03 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 6.37497655E+02 1.23604041E+01 8.50218110E+00 5.14361989E+00 5.14361989E+00 4.32751955E+00 4.32751955E+00 1.59494398E+00 1.59494398E+00 9.83228000E-01 9.83228000E-01 2.24065608E-02 2.24065608E-02 4.21507001E-02 4.21507001E-02 1.70632577E-01 1.70632577E-01 2.28758199E-01 2.28758199E-01 2.68982341E-01 2.68982341E-01 4.84707085E-01 4.84707085E-01 5.96690469E-01 5.96690469E-01 6.58324004E-01 6.58324004E-01 7.11856336E-01 7.11856336E-01 9.25644082E-01 9.25644082E-01 1.55649781E+00 2.97476369E+00 2.97476369E+00 7.04183762E+00 7.04183762E+00 1.31764110E+01 1.31764110E+01 2.04711861E+01 2.04711861E+01 2.77454447E+01 2.77454447E+01 3.36022923E+01 3.36022923E+01 3.50322964E+01 3.50322964E+01 3.65190302E+01 3.65190302E+01 2.71820716E-31 2.16548211E-29 8.11503764E-30 6.18117282E-31 5.14189932E-29 7.82409563E-32 3.80950796E-31 9.88699799E-29 9.62768245E-30 7.64967101E-32 5.28198037E-31 7.10423210E-29 1.27129538E-28 2.73310096E-30 8.90843891E-31 1.37688793E-28 4.17880287E-29 3.09196788E-30 4.38577636E-30 7.73301198E-29 4.14800258E-29 3.10848849E-30 8.96489496E-29 8.02649707E-30 2.66534122E-30 2.26557692E-30 1.75594587E-31 9.02152616E-31 2.47814353E-29 2.79287973E-30 5.73633471E-30 5.13660472E-21 1.52594316E+01 1.52594316E+01 4.45779530E-29 1.42785849E-28 2.95912224E-30 1.18658152E-29 8.58074854E-31 6.07748025E-32 2.49473420E-30 2.44319529E-32 5.92540703E-31 2.07669680E-30 1.69179965E-30 2.05002018E-30 6.99115295E-31 1.21585199E-30 0.00000000E+00 0.00000000E+00 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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1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 1.00000000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Vib-Modes R N= 2592 2.35702260E-01 6.37915804E-10 -1.34176789E-09 -2.21487675E-01 8.06149203E-02 1.34176789E-09 -2.21487675E-01 -8.06149215E-02 1.34176789E-09 1.80558407E-01 -1.51506492E-01 -1.34176789E-09 1.80558406E-01 1.51506493E-01 -1.34176789E-09 -1.17851131E-01 2.04124145E-01 1.34176789E-09 -1.17851130E-01 -2.04124146E-01 1.34176789E-09 4.09292686E-02 -2.32121413E-01 -1.34176789E-09 4.09292674E-02 2.32121414E-01 -1.34176789E-09 4.09292674E-02 2.32121414E-01 1.34176789E-09 4.09292686E-02 -2.32121413E-01 1.34176789E-09 -1.17851130E-01 -2.04124146E-01 -1.34176789E-09 -1.17851131E-01 2.04124145E-01 -1.34176789E-09 1.80558406E-01 1.51506493E-01 1.34176789E-09 1.80558407E-01 -1.51506492E-01 1.34176789E-09 -2.21487675E-01 -8.06149215E-02 -1.34176789E-09 -2.21487675E-01 8.06149203E-02 -1.34176789E-09 2.35702260E-01 6.37915887E-10 1.34176789E-09 -6.37916761E-10 2.35702260E-01 3.99293905E-09 -8.06149203E-02 -2.21487675E-01 -3.99293905E-09 8.06149215E-02 -2.21487675E-01 -3.99293905E-09 1.51506492E-01 1.80558407E-01 3.99293905E-09 -1.51506493E-01 1.80558406E-01 3.99293905E-09 -2.04124145E-01 -1.17851131E-01 -3.99293905E-09 2.04124146E-01 -1.17851130E-01 -3.99293906E-09 2.32121413E-01 4.09292686E-02 3.99293904E-09 -2.32121414E-01 4.09292674E-02 3.99293906E-09 -2.32121414E-01 4.09292674E-02 -3.99293904E-09 2.32121413E-01 4.09292686E-02 -3.99293906E-09 2.04124146E-01 -1.17851130E-01 3.99293903E-09 -2.04124145E-01 -1.17851131E-01 3.99293909E-09 -1.51506493E-01 1.80558406E-01 -3.99293901E-09 1.51506492E-01 1.80558407E-01 -3.99293915E-09 8.06149215E-02 -2.21487675E-01 3.99293899E-09 -8.06149203E-02 -2.21487675E-01 3.99293914E-09 -6.37915401E-10 2.35702260E-01 -3.99293905E-09 1.34176785E-09 -3.99293892E-09 2.35702260E-01 1.04816372E-10 4.21104722E-09 -2.35702260E-01 -2.62651527E-09 3.29322367E-09 -2.35702260E-01 -1.53875778E-09 -3.92124065E-09 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