 Spartan Pro    
PROP VALUE ARCCHARGE =       0.000000000 
PROP VALUE ARCMULT =       3.000000000 
PROP VALUE:BYATOM ATOMIC_CPK_AREA 2 BEGIN
    20.2721931160   20.2721931160 
END
PROP VALUE:BYATOM ATOMIC_CPK_VOLUME 2 BEGIN
    11.5001112223   11.5001112223 
END
PROP STRING CALCULATION_TARGET = "x86/Darwin"
PROP STRING CALCULATION_VERSION = " 1.1.4_"
PROP STRING CALC_MACHINEHOSTNAME = "MacBook-Pro.local"
PROP STRING CALC_START_TIMESTAMP = "Sun Oct 22 20:01:58 2023"
PROP STRING CALC_START_TIMESTAMP2 = "2023-10-22 20:01:58.402"
CHELP
     -2.2883681E-10   2.2883681E-10
PROP VALUE CHELP_INFO =       1025.501000 
PROP VALUE CHELP_LINDEPS =       0.000000000 
PROP VALUE CHELP_PRMS =       3.044574162 
PROP VALUE CHELP_RMS =       3.044574162 
PROP VALUE CORR_ENERGIES 1 BEGIN
  -150.2718519155 
END
PROP VALUE CPKAREA =       40.54438623 
PROP VALUE CPKVOLUME =       23.00022244 
PROP VALUE DIPDERIV 6  3 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
END
DIPOLE
     -1.6531620E-15  -1.8225950E-16   1.3429345E-09
PROP VALUE DIPOLE_MAG =   1.342934500E-09 
PROP VALUE DIPOLE_VEC 3 BEGIN
    -1.653162E-15   -1.822595E-16   1.3429345E-09 
END
PROP STRING DO_QSAR = "STARTED "
PROP VALUE:BYATOM EPN_AU 2 BEGIN
   -22.1739959614  -22.1739959610 
END
PROP VALUE EPN_O =      -22.17399596 
PROP VALUE:BYATOM ESPCHARGES 2 BEGIN
    -2.288368E-10   2.2883681E-10 
END
PROP VALUE E_HOMO =     -0.3932027744 
PROP VALUE E_HOMO_BETA =     -0.5474377866 
PROP VALUE E_KCAL =      -94297.02371 
PROP VALUE E_LUMO =      0.2935719331 
PROP VALUE E_LUMO_BETA =    -0.02793644092 
PROP VALUE GNORM =   1.745782921E-08 
PROP VALUE:BYATOM GRADIENT 2  3 BEGIN
    -3.592384E-17   2.0029250E-17   -9.342866E-05   3.5923838E-17   -2.002925E-17   9.3428661E-05 
END
PROP VALUE GRAD_INFO 10 BEGIN
    0.00013212808   9.3428661E-05   9.3428661E-05   -9.342866E-05   5.3941062E-05    1.0000000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE HOMO_N =       9.000000000 
PROP VALUE HOMO_N_BETA =       7.000000000 
PROP STRING INITIAL_KEYWORDS 3 BEGIN
   "OPT"
   "WB97X-D"
   "6-31G*"
END
PROP STRING INPUT_STRUCT_HASH1 = "718c1670a0c43603e12e8eec2573d84b"
PROP VALUE LOW_ATOMCLASS 37 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000    2.0000000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000 
END
PROP VALUE LOW_BONDCLASS_O_O 18 BEGIN
     1.0000000000       0.0000000    1.0000000000       0.0000000       0.0000000       0.0000000 
     1.2052891339    1.4527218962    0.8296764419    1.9886669033    3.9547960521    0.5028494206 
     7.8647720179   15.6404118137   31.1035693271    0.6883629982    0.5711185631    0.4738436173 
END
PROP VALUE:ATOMPAIR LOW_BONDORDER 1  3 BEGIN
    1   2    1.9886669033 
END
PROP STRING:TAGGED LOW_WHATOMTYPES 1  2 BEGIN
 "O"   "2"
END
PROP STRING:TAGGED LOW_WHBONDTYPES 1  2 BEGIN
 "O_O_d"   "1"
END
PROP VALUE LogP_GC =     -0.4946000000 
PROP VALUE MAX_ANGLE_CHANGE =       0.000000000 
PROP VALUE MAX_BOND_CHANGE =   1.000000000E-06 
PROP VALUE MAX_TORSION_CHANGE =       0.000000000 
PROP VALUE MECH_CPUTIME_1 =     0.02000000000 
PROP STRING MMFF94_CLASS = "BASE"
PROP STRING:BYATOM MM_ATOM_TDESC 2 BEGIN
   "O2t"
   "O2t"
END
PROP VALUE:BYATOM MM_ATOM_TYPES 2 BEGIN
     7.0000000000    7.0000000000 
END
PROP VALUE:ATOMPAIR MM_BONDORDER 1  3 BEGIN
    1   2    2.0000000000 
END
PROP VALUE:BYATOM MM_CHARGE 2 BEGIN
        0.0000000       0.0000000 
END
PROP VALUE MM_DIPOLE 4 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE:BYATOM MM_EENEG 2 BEGIN
        0.0000000       0.0000000 
END
PROP VALUE:BYATOM MM_EFIELD 2 BEGIN
        0.0000000       0.0000000 
END
PROP VALUE:BYATOM MM_EFIELD2 2 BEGIN
        0.0000000       0.0000000 
END
PROP VALUE MM_ENERGY 20 BEGIN
    7.9659762E-10   7.9659762E-10       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000 
END
PROP VALUE:BYATOM MM_EQ2R4 2 BEGIN
        0.0000000       0.0000000 
END
PROP VALUE:BYATOM MM_EQR 2 BEGIN
        0.0000000       0.0000000 
END
PROP VALUE:BYATOM MM_EQR6 2 BEGIN
        0.0000000       0.0000000 
END
PROP VALUE:BYATOM MM_FORMAL_CHARGE 2 BEGIN
        0.0000000       0.0000000 
END
PROP VALUE:BYATOM MM_KFORMAL_CHARGE 2 BEGIN
        0.0000000       0.0000000 
END
PROP VALUE:BYATOM MM_LP_COUNT 2 BEGIN
     2.0000000000    2.0000000000 
END
PROP VALUE MM_SENEG 10 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE MM_SFIELD 10 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE MM_SFIELD2 10 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE MM_SQ2R4 10 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE MM_SQR 10 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE MM_SQR6 10 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE MM_TENEG 10 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE MM_TFIELD 10 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE MM_TFIELD2 10 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE MM_TOTAL_CHARGE =       0.000000000 
PROP VALUE MM_TQ2R4 10 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE MM_TQR 10 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE MM_TQR6 10 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000 
END
PROP VALUE:BYATOM MM_VDWRAD 2 BEGIN
     1.7464169782    1.7464169782 
END
PROP STRING MOLABS_A 30 BEGIN
   "Sg+"
   "Su+"
   "Sg+"
   "Su+"
   "Piu"
   "Piu"
   "Sg+"
   "Pig"
   "Pig"
   "Su+"
   "Sg+"
   "Su+"
   "Piu"
   "Piu"
   "Sg+"
   "Pig"
   "Pig"
   "Su+"
   "Piu"
   "Piu"
   "Sg-"
   "Sg+"
   "???"
   "Su+"
   "Sg+"
   "Pig"
   "Pig"
   "Su+"
   "Sg+"
   "Su+"
END
PROP STRING MOLABS_B 30 BEGIN
   "Sg+"
   "Su+"
   "Sg+"
   "Su+"
   "Sg+"
   "Piu"
   "Piu"
   "Pig"
   "Pig"
   "Su+"
   "Sg+"
   "Su+"
   "Piu"
   "Piu"
   "Sg+"
   "Pig"
   "Pig"
   "Su+"
   "Piu"
   "Piu"
   "Sg-"
   "Sg+"
   "???"
   "Su+"
   "Sg+"
   "Pig"
   "Pig"
   "Su+"
   "Sg+"
   "Su+"
END
PROP VALUE MOMENT_I 3 BEGIN
        0.0000000   11.6180816241   11.6180816241 
END
PROP VALUE MOMENT_I_cm 3 BEGIN
        0.0000000    1.4509841423    1.4509841423 
END
PROP VALUE MO_ENERGY 30 BEGIN
   -19.4345800680  -19.4344004150   -1.4152725700   -0.9364503606   -0.6555603453   -0.6555603453 
    -0.6404835162   -0.3932027745   -0.3932027744    0.2935719331    0.7543677304    0.8042264943 
     0.8704206803    0.8704206805    0.9433089506    0.9918667699    0.9918667701    1.3677833150 
     1.5735221594    1.5735221594    1.5970426772    1.5970472446    1.9863647172    1.9863683372 
     2.5081983103    2.6359289162    2.6359289163    2.8916039830    3.2609728327    3.5974552898 
END
PROP VALUE MO_ENERGY_BETA 30 BEGIN
   -19.4078962010  -19.4075430860   -1.3541707480   -0.8435351332   -0.5969903381   -0.5474377867 
    -0.5474377866 -0.027936440922 -0.027936440850    0.3406035290    0.7690477105    0.8224704737 
     0.9228906096    0.9228906098    0.9555994589    1.0450866187    1.0450866189    1.3887705691 
     1.6087751940    1.6087751940    1.6480428519    1.6480442190    2.0550006298    2.0550010590 
     2.5463457281    2.6759161167    2.6759161168    2.9178213986    3.3032815978    3.6413256343 
END
PROP VALUE:BYATOM MULCHARGES 2 BEGIN
    -4.670489E-09   -4.171616E-09 
END
MULLIKEN
     -4.6704889E-09  -4.1716159E-09
PROP VALUE MULL_ATOMCLASS 37 BEGIN
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000    2.0000000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000       0.0000000       0.0000000       0.0000000       0.0000000       0.0000000 
        0.0000000 
END
PROP VALUE MULL_BONDCLASS_O_O 18 BEGIN
     1.0000000000       0.0000000       0.0000000       0.0000000    1.0000000000       0.0000000 
     1.2052891339    1.4527218962    0.8296764419    1.3729872054    1.8850938663    0.7283389066 
     2.5882097594    3.5535788846    4.8790183421    0.6883629982    0.5711185631    0.4738436173 
END
PROP VALUE:ATOMPAIR MULL_BONDORDER 1  3 BEGIN
    1   2    1.3729872054 
END
PROP STRING:TAGGED MULL_WHATOMTYPES 1  2 BEGIN
 "O"   "2"
END
PROP STRING:TAGGED MULL_WHBONDTYPES 1  2 BEGIN
 "O_O_d"   "1"
END
PROP VALUE:BYATOM MULSPIN 2 BEGIN
     0.9999999848    0.9999999851 
END
PROP VALUE:BYATOM NATCHARGES 2 BEGIN
    -4.245511E-09   -4.506615E-09 
END
NPA
     -4.2455111E-09  -4.5066146E-09
PROP VALUE NUMBASISFN =       30.00000000 
PROP VALUE NUMELECTRONS =       16.00000000 
PROP STRING:STATIC OPTAT 1 BEGIN
   "WB97X-D/6-31G(d)"
END
PROP VALUE:STATIC ORIGINAL_ATOM_COUNT =       2.000000000 
PROP VALUE:BYATOM:STATIC ORIGINAL_COORDS 2  3 BEGIN
   0.047054442000       0.0000000   -0.6075998700  0.002945558000       0.0000000    0.6075998700 
END
PROP STRING ORIGINAL_CRCS_HESS = "1a34cb92"
PROP VALUE OVALITY =       1.036633527 
PROP STRING PREFERENCE_KEYWORDS 1 BEGIN
   "MM:CONF_SELECTION_RULE=12"
END
PROP VALUE PROP_ISOTOPES 0  2 BEGIN
END
PROP VALUE PROP_KEYWORDS =       0.000000000 
PROP STRING PROP_RCS = "OK      "
PROP VALUE PRUNE_VERBOSE =      -1.000000000 
PROP VALUE:BYATOM Q1_ATOMIC_MM 2  10 BEGIN
    -2.608432E-10   -1.201320E-14   1.9908847E-14    0.6636010855   -0.5553901625   -0.5537321787 
     1.1091223412   5.4113449E-06   -1.560558E-13   4.5529312E-14 
    2.6083778E-10   3.4536295E-14   -2.426666E-14   -0.6636010857   -0.5553901626   -0.5537321787 
     1.1091223414   -5.411345E-06   -2.606704E-14   4.8891401E-14 
END
PROP VALUE Q1_CHARGES 20 BEGIN
    -6.9089463076   -6.9089463076   -6.8883984770   -6.8883984770   15.0255267542   12.4140641902 
   0.038875252483  0.038875252487  0.038674059813  0.038674059821   -6.9089463090   -6.9089463090 
    -6.8883984779   -6.8883984779   12.4140641922   15.0255267569  0.038674059859  0.038674059858 
   0.038875252525  0.038875252527 
END
PROP VALUE Q1_COORDS 20  3 BEGIN
     0.1000000000       0.0000000   -1.1388331000   -0.1000000000       0.0000000   -1.1388331000 
        0.0000000    0.1000000000   -1.1388331000       0.0000000   -0.1000000000   -1.1388331000 
        0.0000000       0.0000000   -1.0388331000       0.0000000       0.0000000   -1.2388331000 
  -0.057735026919 -0.057735026919   -1.1965681269  0.057735026919  0.057735026919   -1.1965681269 
   0.057735026919 -0.057735026919   -1.0810980731 -0.057735026919  0.057735026919   -1.0810980731 
     0.1000000000       0.0000000    1.1388331000   -0.1000000000       0.0000000    1.1388331000 
        0.0000000    0.1000000000    1.1388331000       0.0000000   -0.1000000000    1.1388331000 
        0.0000000       0.0000000    1.2388331000       0.0000000       0.0000000    1.0388331000 
  -0.057735026919 -0.057735026919    1.0810980731  0.057735026919  0.057735026919    1.0810980731 
   0.057735026919 -0.057735026919    1.1965681269 -0.057735026919  0.057735026919    1.1965681269 
END
PROP VALUE Q1_LINDEPS =       2.000000000 
PROP VALUE Q1_POINTS =       20.00000000 
PROP VALUE Q1_PRMS =       4.709039023 
PROP VALUE Q1_RMS =       1.550034786 
PROP VALUE QC0_TIME 1  2 BEGIN
     3.7500000000    2.2075309753 
END
PROP STRING QCBUILDTAG = "Mar 16 2021"
PROP VALUE QC_ENERGY_LIST 1 BEGIN
  -150.2718519155 
END
PROP VALUE QC_OPTCYCLES =       3.000000000 
PROP VALUE QM_DIPOLE 3 BEGIN
    -1.653162E-15   -1.822595E-16   1.3429345E-09 
END
PROP VALUE QM_OCTPOLE 10 BEGIN
    -4.072683E-15   5.7920589E-15   3.2355821E-09   1.1108367E-16   -1.617737E-09   -4.739961E-15 
    1.7864879E-14   8.8126442E-15   -1.617845E-09   -5.903143E-15 
END
PROP VALUE QM_QUADPOLE 6 BEGIN
     0.4553985850    0.4553985833   -0.9107971683   2.6837565E-15   -3.283323E-15   -1.394993E-15 
END
PROP VALUE Q_MINUS_MUL =  -4.670488885E-09 
PROP VALUE Q_MINUS_NAO =  -4.506614637E-09 
PROP VALUE Q_PLUS_NAO =      -100.0000000 
PROP VALUE RMS_TORSION_CHANGE =       0.000000000 
PROP VALUE S2_VALUE =       2.007326353 
PROP VALUE SCF0_TIME 1  2 BEGIN
     0.6626300000    0.3328168392 
END
PROP VALUE SCF_CTIME =      0.6626300000 
PROP VALUE SCF_ITERS =       6.000000000 
PROP VALUE SCF_WTIME =      0.3328168392 
PROP VALUE SYM_ORD =       1.000000000 
PROP STRING SYM_STRING = "Dih"
PROP VALUE TOTAL_MASS =       31.98983000 
PROP VALUE TOT_ELECTRONEG =     0.04981542069 
PROP VALUE TOT_ELECTRONEG_BETA =      0.2876871138 
PROP VALUE TOT_HARDNESS =      0.3433873537 
PROP VALUE TOT_HARDNESS_BETA =      0.2597506728 
PROP VALUE WEIGHT =       31.99800000 
PROP VALUE WEIGHT_ISO =       31.98983000 
PROP VALUE drvTime 1  2 BEGIN
     0.3600000000    0.1941862106 
END
PROP VALUE TOTAL_WALL_TIME =        0.6595
