OH + C2H6 = HOH + C2H5 Freq UBHandHLYP CC-pVDZ Number of atoms I 10 Charge I 0 Multiplicity I 2 Number of electrons I 27 Number of alpha electrons I 14 Number of beta electrons I 13 Number of basis functions I 77 Number of independant functions I 77 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Info1-9 I N= 9 47 46 1002 0 1 100 6 18 -302 Num ILSW I 100 ILSW I N= 100 1 0 0 0 2 0 0 0 0 0 402 500000 0 0 0 0 0 0 0 500000 1 0 1 0 1 1 0 0 1000000 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 500000 1000000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Number of contracted shells I 39 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 95 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.005822038298353E+00 SCF Energy R -1.554624879644354E+02 Total Energy R -1.554624879644354E+02 S**2 R 7.646799727544398E-01 S**2 after annihilation R 7.500653541133763E-01 RMS Force R 5.297747463987638E-07 RMS Density R 1.449905545242507E-09 Atomic numbers I N= 10 6 6 1 1 1 1 1 1 8 1 Nuclear charges R N= 10 6.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 8.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 30 1.68276536E-03 1.18546801E-03 -1.37507818E-03 -1.74596477E-03 -8.13055866E-04 2.84260052E+00 1.93991870E+00 2.43603116E-04 -7.36218840E-01 -9.53926100E-01 -1.66749209E+00 -7.58140758E-01 -9.52568779E-01 1.67231933E+00 -7.52598870E-01 -2.22985811E+00 4.02934058E-02 3.55946436E+00 8.21097533E-01 -1.68946749E+00 3.69778605E+00 7.80017275E-01 1.70367943E+00 3.70519065E+00 -4.52099976E+00 -3.35694060E-01 4.12957483E+00 -4.41493318E+00 -2.13394828E+00 4.40644189E+00 Int Atom Types I N= 10 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges R N= 10 0.00000000E+00 0.00000000E+00 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= 10 12 12 1 1 1 1 1 1 16 1 Real atomic weights R N= 10 1.20000000E+01 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.59949146E+01 1.00782504E+00 Atom residue info I N= 10 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 10 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 10 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 10 0 0 1 1 1 1 1 1 0 1 Nuclear ZEff R N= 10 -3.60000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -5.60000000E+00 -1.00000000E+00 Nuclear QMom R N= 10 0.00000000E+00 0.00000000E+00 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= 10 0.00000000E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 MicOpt I N= 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 30 1.68276536E-03 1.18546801E-03 -1.37507818E-03 -1.74596477E-03 -8.13055866E-04 2.84260052E+00 1.93991870E+00 2.43603116E-04 -7.36218840E-01 -9.53926100E-01 -1.66749209E+00 -7.58140758E-01 -9.52568779E-01 1.67231933E+00 -7.52598870E-01 -2.22985811E+00 4.02934058E-02 3.55946436E+00 8.21097533E-01 -1.68946749E+00 3.69778605E+00 7.80017275E-01 1.70367943E+00 3.70519065E+00 -4.52099976E+00 -3.35694060E-01 4.12957483E+00 -4.41493318E+00 -2.13394828E+00 4.40644189E+00 ONIOM Charges I N= 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ONIOM Multiplicities I N= 16 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 10 0 0 0 0 0 0 0 0 0 0 Atom Modifiers I N= 10 0 0 0 0 0 0 0 0 0 0 Int Atom Modified Types I N= 10 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 10 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 10 0.00000000E+00 0.00000000E+00 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= 40 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 4 NBond I N= 10 4 4 1 1 1 1 1 1 1 1 IBond I N= 40 2 3 4 5 1 6 7 8 1 0 0 0 1 0 0 0 1 0 0 0 2 0 0 0 2 0 0 0 2 0 0 0 10 0 0 0 9 0 0 0 RBond R N= 40 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Shell types I N= 39 0 0 0 1 1 -2 0 0 0 1 1 -2 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 1 0 0 0 1 1 -2 0 0 1 Number of primitives per shell I N= 39 7 7 1 3 1 1 7 7 1 3 1 1 3 1 1 3 1 1 3 1 1 3 1 1 3 1 1 3 1 1 7 7 1 3 1 1 3 1 1 Shell to atom map I N= 39 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 Primitive exponents R N= 95 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 1.30100000E+01 1.96200000E+00 4.44600000E-01 1.22000000E-01 7.27000000E-01 1.30100000E+01 1.96200000E+00 4.44600000E-01 1.22000000E-01 7.27000000E-01 1.30100000E+01 1.96200000E+00 4.44600000E-01 1.22000000E-01 7.27000000E-01 1.30100000E+01 1.96200000E+00 4.44600000E-01 1.22000000E-01 7.27000000E-01 1.30100000E+01 1.96200000E+00 4.44600000E-01 1.22000000E-01 7.27000000E-01 1.30100000E+01 1.96200000E+00 4.44600000E-01 1.22000000E-01 7.27000000E-01 1.17200000E+04 1.75900000E+03 4.00800000E+02 1.13700000E+02 3.70300000E+01 1.32700000E+01 5.02500000E+00 1.17200000E+04 1.75900000E+03 1.13700000E+02 3.70300000E+01 1.32700000E+01 5.02500000E+00 1.01300000E+00 3.02300000E-01 1.77000000E+01 3.85400000E+00 1.04600000E+00 2.75300000E-01 1.18500000E+00 1.30100000E+01 1.96200000E+00 4.44600000E-01 1.22000000E-01 7.27000000E-01 Contraction coefficients R N= 95 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 3.34987264E-02 2.34800801E-01 8.13682958E-01 1.00000000E+00 1.00000000E+00 3.34987264E-02 2.34800801E-01 8.13682958E-01 1.00000000E+00 1.00000000E+00 3.34987264E-02 2.34800801E-01 8.13682958E-01 1.00000000E+00 1.00000000E+00 3.34987264E-02 2.34800801E-01 8.13682958E-01 1.00000000E+00 1.00000000E+00 3.34987264E-02 2.34800801E-01 8.13682958E-01 1.00000000E+00 1.00000000E+00 3.34987264E-02 2.34800801E-01 8.13682958E-01 1.00000000E+00 1.00000000E+00 7.11864434E-04 5.48520199E-03 2.79099296E-02 1.05133208E-01 2.84002490E-01 4.51673946E-01 2.73208126E-01 -3.06123094E-07 -6.17623398E-05 -4.15727069E-03 -1.41000884E-02 -1.26138481E-01 -1.09614598E-01 1.09868833E+00 1.00000000E+00 6.26791663E-02 3.33536566E-01 7.41239642E-01 1.00000000E+00 1.00000000E+00 3.34987264E-02 2.34800801E-01 8.13682958E-01 1.00000000E+00 1.00000000E+00 Coordinates of each shell R N= 117 1.68276536E-03 1.18546801E-03 -1.37507818E-03 1.68276536E-03 1.18546801E-03 -1.37507818E-03 1.68276536E-03 1.18546801E-03 -1.37507818E-03 1.68276536E-03 1.18546801E-03 -1.37507818E-03 1.68276536E-03 1.18546801E-03 -1.37507818E-03 1.68276536E-03 1.18546801E-03 -1.37507818E-03 -1.74596477E-03 -8.13055866E-04 2.84260052E+00 -1.74596477E-03 -8.13055866E-04 2.84260052E+00 -1.74596477E-03 -8.13055866E-04 2.84260052E+00 -1.74596477E-03 -8.13055866E-04 2.84260052E+00 -1.74596477E-03 -8.13055866E-04 2.84260052E+00 -1.74596477E-03 -8.13055866E-04 2.84260052E+00 1.93991870E+00 2.43603116E-04 -7.36218840E-01 1.93991870E+00 2.43603116E-04 -7.36218840E-01 1.93991870E+00 2.43603116E-04 -7.36218840E-01 -9.53926100E-01 -1.66749209E+00 -7.58140758E-01 -9.53926100E-01 -1.66749209E+00 -7.58140758E-01 -9.53926100E-01 -1.66749209E+00 -7.58140758E-01 -9.52568779E-01 1.67231933E+00 -7.52598870E-01 -9.52568779E-01 1.67231933E+00 -7.52598870E-01 -9.52568779E-01 1.67231933E+00 -7.52598870E-01 -2.22985811E+00 4.02934058E-02 3.55946436E+00 -2.22985811E+00 4.02934058E-02 3.55946436E+00 -2.22985811E+00 4.02934058E-02 3.55946436E+00 8.21097533E-01 -1.68946749E+00 3.69778605E+00 8.21097533E-01 -1.68946749E+00 3.69778605E+00 8.21097533E-01 -1.68946749E+00 3.69778605E+00 7.80017275E-01 1.70367943E+00 3.70519065E+00 7.80017275E-01 1.70367943E+00 3.70519065E+00 7.80017275E-01 1.70367943E+00 3.70519065E+00 -4.52099976E+00 -3.35694060E-01 4.12957483E+00 -4.52099976E+00 -3.35694060E-01 4.12957483E+00 -4.52099976E+00 -3.35694060E-01 4.12957483E+00 -4.52099976E+00 -3.35694060E-01 4.12957483E+00 -4.52099976E+00 -3.35694060E-01 4.12957483E+00 -4.52099976E+00 -3.35694060E-01 4.12957483E+00 -4.41493318E+00 -2.13394828E+00 4.40644189E+00 -4.41493318E+00 -2.13394828E+00 4.40644189E+00 -4.41493318E+00 -2.13394828E+00 4.40644189E+00 Alpha Orbital Energies R N= 77 -1.97009828E+01 -1.06087634E+01 -1.05925251E+01 -1.12438695E+00 -8.81230463E-01 -7.24228582E-01 -5.70021099E-01 -5.24198751E-01 -5.02825739E-01 -4.71580852E-01 -4.48250134E-01 -4.19862319E-01 -3.81053236E-01 -3.22987698E-01 9.02820958E-02 1.30585107E-01 1.46811000E-01 1.61521919E-01 1.80864815E-01 1.94327489E-01 2.70732534E-01 3.26226623E-01 4.51382260E-01 4.63620776E-01 4.71860542E-01 5.47526163E-01 5.78768631E-01 6.53689907E-01 6.81924705E-01 7.16402665E-01 7.20452195E-01 7.26047954E-01 7.27169801E-01 7.49030550E-01 7.79665411E-01 9.43839171E-01 9.49798475E-01 1.05334779E+00 1.05935099E+00 1.11512800E+00 1.18512001E+00 1.26940098E+00 1.28781786E+00 1.35505183E+00 1.39826562E+00 1.41835021E+00 1.51294709E+00 1.60701775E+00 1.63763945E+00 1.68866880E+00 1.69592494E+00 1.71264165E+00 1.72925286E+00 1.74962090E+00 1.75877857E+00 1.78175835E+00 1.86146129E+00 1.91314235E+00 1.97569825E+00 2.07920615E+00 2.13305524E+00 2.20024206E+00 2.23875482E+00 2.25158325E+00 2.29278275E+00 2.30780475E+00 2.43440929E+00 2.53375417E+00 2.59458590E+00 2.66731713E+00 2.71079620E+00 2.71469173E+00 2.89985910E+00 3.07152722E+00 3.13976178E+00 3.52816937E+00 3.85689000E+00 Beta Orbital Energies R N= 77 -1.96805145E+01 -1.05991480E+01 -1.05928870E+01 -1.06331600E+00 -8.65727793E-01 -7.05698796E-01 -5.29565256E-01 -5.15606596E-01 -4.81890729E-01 -4.47319230E-01 -4.17166035E-01 -4.01588211E-01 -3.60808777E-01 -5.23915711E-02 9.40065624E-02 1.34074005E-01 1.50639167E-01 1.64427480E-01 1.84073419E-01 1.96849487E-01 2.77452035E-01 3.47071934E-01 4.59497965E-01 4.66061654E-01 4.73974330E-01 5.52227381E-01 5.91908873E-01 6.68628208E-01 6.89482494E-01 7.22737050E-01 7.26623177E-01 7.28156419E-01 7.38577727E-01 7.59537142E-01 7.86284029E-01 9.52875061E-01 9.60110949E-01 1.06474640E+00 1.06750951E+00 1.15984045E+00 1.19851461E+00 1.27348966E+00 1.29244802E+00 1.36349731E+00 1.40172038E+00 1.42024532E+00 1.51473991E+00 1.61134741E+00 1.65525870E+00 1.69536019E+00 1.70151619E+00 1.71564682E+00 1.73100455E+00 1.75245828E+00 1.76030880E+00 1.78854409E+00 1.86540954E+00 1.91428972E+00 1.99750210E+00 2.09059509E+00 2.13741522E+00 2.20861791E+00 2.24274535E+00 2.26177060E+00 2.30595646E+00 2.31020389E+00 2.45061820E+00 2.53548764E+00 2.60321299E+00 2.67042722E+00 2.71666619E+00 2.72023136E+00 2.94716733E+00 3.07970268E+00 3.18845179E+00 3.55228225E+00 3.89050044E+00 Alpha MO coefficients R N= 5929 2.04899618E-05 1.67045901E-04 -4.71879405E-04 -4.57587354E-05 -1.13950721E-05 1.94143745E-05 1.88113559E-04 2.81701931E-04 -6.73021255E-04 -7.71169934E-05 8.03411571E-06 2.13980634E-05 -1.43689550E-05 -4.45903010E-06 7.26075065E-05 4.49147298E-04 -2.21454327E-03 1.22841846E-04 3.59808661E-05 -3.01726775E-05 1.93900723E-03 -5.32728897E-04 -1.07631682E-03 1.65533278E-04 2.17528741E-04 -4.17465942E-05 -2.85789924E-04 -4.07121821E-05 -6.77595715E-05 -3.20963371E-04 2.47915666E-05 -2.48361545E-05 -4.73999230E-05 7.95553891E-05 -7.15557401E-05 1.40440559E-07 -3.19305863E-05 1.68394586E-05 4.23345376E-05 -3.49388592E-04 -2.53571729E-05 3.23641583E-05 2.32346156E-05 9.20454674E-04 5.33967107E-03 1.02911141E-04 -1.28124669E-04 -5.06965461E-05 -2.92206769E-05 -6.25633252E-04 3.80472601E-05 -6.50723901E-05 9.53564171E-05 2.45796130E-04 -2.63826167E-04 -1.05102100E-05 5.46079767E-05 4.10090700E-05 9.96900213E-01 2.00355399E-02 -7.77034109E-03 7.86793847E-04 -1.31119274E-03 6.25938430E-05 -1.59832134E-03 4.36555524E-05 3.02680109E-04 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