START OF MOPAC PROGRAM
 START OF MOPAC FILE
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 #       Start of Input data        #
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 MOPAC_VERSION=22.1.0              
 DATE="Fri Jan 24 11:41:43 2025"
 METHOD=PM6
 TITLE="H2O optimized by orca5 b3lyp+def2-tzvp"
 KEYWORDS=" PM6 GRAPHF VECTORS AUX CARTAB"
 COMMENTS=""
 ATOM_EL[03]=
  O  H  H 
 ATOM_CORE[03]=
  6  1  1 
 ATOM_X:ANGSTROMS[09]=
    0.0000    0.0000    0.0000
   -0.7630    0.0000   -0.5830
    0.7630    0.0000   -0.5830
 AO_ATOMINDEX[06]=
 1 1 1 1 2 3
 ATOM_SYMTYPE[06]=
  S PX PY PZ  S  S 
 AO_ZETA[06]=
  5.4218  2.2710  2.2710  2.2710  1.2686  1.2686
 ATOM_PQN[06]=
 2 2 2 2 1 1
 NUM_ELECTRONS=08
 EMPIRICAL_FORMULA="H2 O  =     3 atoms"
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 #                                  #
 #      Geometry optimization       #
 #                                  #
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 #                                  #
 #        Final SCF results         #
 #                                  #
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 HEAT_OF_FORMATION:KCAL/MOL=-0.542293D+02
 GRADIENT_NORM:KCAL/MOL/ANGSTROM=+0.000000D+00
 POINT_GROUP=C2v 
 DIPOLE:DEBYE=+0.211308D+01
 DIP_VEC:DEBYE[3]= +0.16851D-10 -0.10461D-15 -0.21131D+01
 AREA:SQUARE ANGSTROMS=+0.424457D+02
 VOLUME:CUBIC ANGSTROMS=+0.251979D+02
 IONIZATION_POTENTIAL:EV=+0.118240D+02
 SPIN_COMPONENT=+0.000000D+00
 TOTAL_SPIN=+0.000000D+00
 NUMBER_SCF_CYCLES=1
 CPU_TIME:SEC=+0.119141D+01
 MOLECULAR_WEIGHT:AMU=+0.180152D+02
 ATOM_X_OPT:ANGSTROMS[09]=
    0.0000    0.0000    0.0000
   -0.7630    0.0000   -0.5830
    0.7630    0.0000   -0.5830
 ATOM_CHARGES[03]=
 -0.61216 +0.30608 +0.30608
 AO_CHARGES[06]=
  1.77619  1.32524  2.00000  1.51073  0.69392  0.69392
 OVERLAP_MATRIX[021]=
 #  Lower half triangle only
   1.0000   0.0000   1.0000   0.0000   0.0000   1.0000   0.0000   0.0000   0.0000   1.0000
   0.1578  -0.3100   0.0000  -0.2369   1.0000   0.1578   0.3100   0.0000  -0.2369   0.2350
   1.0000
 SET_OF_MOS=       1       6
 EIGENVECTORS[036]=
   0.8305  -0.0000  -0.0000  -0.2475   0.3528   0.3528   0.0000   0.8140   0.0000   0.0000
  -0.4107   0.4107   0.4454  -0.0000   0.0000   0.8331  -0.2319  -0.2319  -0.0000  -0.0000
   1.0000  -0.0000   0.0000   0.0000  -0.3345   0.0000   0.0000   0.4946   0.5672   0.5672
   0.0000   0.5808  -0.0000  -0.0000   0.5756  -0.5756
 TOTAL_DENSITY_MATRIX[021]=
 #  Lower half triangle only
   1.7762   0.0000   1.3252   0.0000   0.0000   2.0000   0.3309  -0.0000  -0.0000   1.5107
   0.3795  -0.6687  -0.0000  -0.5611   0.6939   0.3795   0.6687  -0.0000  -0.5611   0.0192
   0.6939
 M.O.SYMMETRY_LABELS[06]=
   1a1     1b2     2a1     1b1     3a1     2b2  
 EIGENVALUES[06]=
  -30.257  -18.706  -14.213  -11.824    4.010    5.897
 MOLECULAR_ORBITAL_OCCUPANCIES[00006]=
 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000
 CPU_TIME:SECONDS[1]=        2.50
 CPU_TIME:ARBITRARY_UNITS[1]=        1.04
 END OF MOPAC FILE
 END OF MOPAC PROGRAM