Ag1CORamp2 Freq UB3LYP LANL2DZ Number of atoms I 3 Charge I 2 Multiplicity I 2 Number of electrons I 31 Number of alpha electrons I 16 Number of beta electrons I 15 Number of basis functions I 40 Number of independant functions I 40 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Number of symbols in /Mol/ I 0 Info1-9 I N= 9 19 16 1002 0 0 100 6 18 -501 Num ILSW I 100 ILSW I N= 100 1 0 0 0 2 0 0 0 0 0 402 200000 0 0 -1 0 0 0 0 800000 0 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 720000 810000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 18 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 48 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.555877035412651E+00 SCF Energy R -2.580983780763525E+02 Total Energy R -2.580983780763525E+02 S**2 R 7.544709273097112E-01 S**2 after annihilation R 7.500152809984808E-01 RMS Force R 2.737238920491872E-05 RMS Density R 3.238883689909459E-09 Atomic numbers I N= 3 47 6 8 Nuclear charges R N= 3 1.90000000E+01 6.00000000E+00 8.00000000E+00 Current cartesian coordinates R N= 9 -2.84742293E-01 6.00520208E-31 -3.65038465E-01 6.23223686E-01 -1.14334847E-31 3.68810817E+00 1.09281113E+00 -4.86185361E-31 5.79916416E+00 Atom Types C N= 3 Int Atom Types I N= 3 0 0 0 Force Field I 0 MM charges R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 3 107 12 16 Real atomic weights R N= 3 1.06905090E+02 1.20000000E+01 1.59949146E+01 Atom residue info I N= 3 0 0 0 Atom fragment info I N= 3 0 0 0 Atom residue num I N= 3 0 0 0 Nuclear spins I N= 3 1 0 0 Nuclear ZEff R N= 3 -2.45340000E+02 -3.60000000E+00 -5.60000000E+00 Nuclear QMom R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Nuclear GFac R N= 3 -1.13570000E-01 0.00000000E+00 0.00000000E+00 MicOpt I N= 3 -1 -1 -1 Constraint Structure R N= 9 -2.84742293E-01 6.00520208E-31 -3.65038465E-01 6.23223686E-01 -1.14334847E-31 3.68810817E+00 1.09281113E+00 -4.86185361E-31 5.79916416E+00 ONIOM Charges I N= 16 2 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= 3 0 0 0 Atom Modifiers I N= 3 0 0 0 Atom Modified Types C N= 3 Int Atom Modified Types I N= 3 0 0 0 Link Atoms I N= 3 0 0 0 Atom Modified MM Charges R N= 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 12 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 3 1 2 1 IBond I N= 6 2 0 1 3 2 0 RBond R N= 6 2.00000000E+00 0.00000000E+00 2.00000000E+00 2.00000000E+00 2.00000000E+00 0.00000000E+00 Shell types I N= 18 0 0 0 1 1 1 -2 -2 0 0 0 1 1 0 0 0 1 1 Number of primitives per shell I N= 18 3 4 1 3 2 1 3 1 7 2 1 4 1 7 2 1 4 1 Shell to atom map I N= 18 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 Primitive exponents R N= 48 2.95000000E+00 2.14900000E+00 6.68400000E-01 2.95000000E+00 2.14900000E+00 6.68400000E-01 9.97000000E-02 3.47000000E-02 6.55300000E+00 1.56500000E+00 5.74800000E-01 9.08500000E-01 8.33000000E-02 2.52000000E-02 3.39100000E+00 1.59900000E+00 6.28200000E-01 2.10800000E-01 4.23300000E+03 6.34900000E+02 1.46100000E+02 4.25000000E+01 1.41900000E+01 5.14800000E+00 1.96700000E+00 5.14800000E+00 4.96200000E-01 1.53300000E-01 1.81600000E+01 3.98600000E+00 1.14300000E+00 3.59400000E-01 1.14600000E-01 7.81700000E+03 1.17600000E+03 2.73200000E+02 8.11700000E+01 2.71800000E+01 9.53200000E+00 3.41400000E+00 9.53200000E+00 9.39800000E-01 2.84600000E-01 3.51800000E+01 7.90400000E+00 2.30500000E+00 7.17100000E-01 2.13700000E-01 Contraction coefficients R N= 48 -1.79105558E+00 2.02445653E+00 6.07283758E-01 1.01411151E+00 -1.24139640E+00 -4.90142462E-01 1.11283746E+00 1.00000000E+00 -1.07911702E-01 7.40364515E-01 3.72100807E-01 -4.18371335E-02 1.00875981E+00 1.00000000E+00 1.39693793E-01 4.74442076E-01 5.15631074E-01 1.00000000E+00 1.21999969E-03 9.34199761E-03 4.54519884E-02 1.54656960E-01 3.58865908E-01 4.38631888E-01 1.45917963E-01 -1.68366956E-01 1.06009072E+00 1.00000000E+00 1.85389998E-02 1.15435999E-01 3.86187996E-01 6.40113993E-01 1.00000000E+00 1.17600033E-03 8.96800252E-03 4.28680121E-02 1.43930040E-01 3.55630100E-01 4.61248130E-01 1.40206039E-01 -1.54153074E-01 1.05691451E+00 1.00000000E+00 1.95800005E-02 1.24200003E-01 3.94714010E-01 6.27376016E-01 1.00000000E+00 Coordinates of each shell R N= 54 -2.84742293E-01 6.00520208E-31 -3.65038465E-01 -2.84742293E-01 6.00520208E-31 -3.65038465E-01 -2.84742293E-01 6.00520208E-31 -3.65038465E-01 -2.84742293E-01 6.00520208E-31 -3.65038465E-01 -2.84742293E-01 6.00520208E-31 -3.65038465E-01 -2.84742293E-01 6.00520208E-31 -3.65038465E-01 -2.84742293E-01 6.00520208E-31 -3.65038465E-01 -2.84742293E-01 6.00520208E-31 -3.65038465E-01 6.23223686E-01 -1.14334847E-31 3.68810817E+00 6.23223686E-01 -1.14334847E-31 3.68810817E+00 6.23223686E-01 -1.14334847E-31 3.68810817E+00 6.23223686E-01 -1.14334847E-31 3.68810817E+00 6.23223686E-01 -1.14334847E-31 3.68810817E+00 1.09281113E+00 -4.86185361E-31 5.79916416E+00 1.09281113E+00 -4.86185361E-31 5.79916416E+00 1.09281113E+00 -4.86185361E-31 5.79916416E+00 1.09281113E+00 -4.86185361E-31 5.79916416E+00 1.09281113E+00 -4.86185361E-31 5.79916416E+00 Alpha Orbital Energies R N= 40 -1.97885878E+01 -1.08858008E+01 -4.27640677E+00 -2.93944318E+00 -2.90002781E+00 -2.90002626E+00 -1.69065732E+00 -1.09440176E+00 -1.01493218E+00 -9.90029552E-01 -9.90028869E-01 -9.66959315E-01 -9.66958571E-01 -9.56239467E-01 -9.56239259E-01 -9.29929184E-01 -5.84617057E-01 -5.59816443E-01 -5.59815443E-01 -3.99019754E-01 -3.99019716E-01 -3.42618203E-01 -2.71003291E-01 -1.92423457E-01 -1.92386701E-01 -1.79229361E-01 -1.10292329E-01 -1.10289475E-01 3.18002377E-02 4.94760858E-02 4.94878534E-02 1.00451692E-01 1.00458266E-01 1.83661236E-01 2.34796379E-01 3.15564962E-01 3.65083209E-01 3.65085618E-01 9.86156900E-01 1.93401108E+00 Beta Orbital Energies R N= 40 -1.97884919E+01 -1.08769912E+01 -4.25277220E+00 -2.89458085E+00 -2.88486552E+00 -2.88486452E+00 -1.68672998E+00 -1.05369429E+00 -9.81961686E-01 -9.81960724E-01 -9.73784870E-01 -9.53155974E-01 -9.53155647E-01 -9.52945178E-01 -9.52944604E-01 -8.11370432E-01 -5.75656718E-01 -5.46767563E-01 -5.46766552E-01 -3.95122793E-01 -3.95122658E-01 -3.35157998E-01 -2.68813043E-01 -1.91565385E-01 -1.91558384E-01 -1.79021656E-01 -1.04906096E-01 -1.04899113E-01 4.86685295E-02 5.45669050E-02 5.45744597E-02 1.02154078E-01 1.02160817E-01 2.00692659E-01 2.42611971E-01 3.25942347E-01 3.64119044E-01 3.64120818E-01 9.90779231E-01 1.93714610E+00 Alpha MO coefficients R N= 1600 3.39252448E-04 3.83123018E-04 -2.10955023E-04 8.07196093E-06 -2.54372164E-17 3.59464088E-05 2.30553163E-05 2.15955277E-16 1.00624606E-04 -5.28898089E-05 -3.60177966E-16 -2.36688496E-04 4.61655841E-05 1.82893845E-05 2.34194760E-17 2.03954896E-06 4.36236299E-18 -2.12493995E-04 -8.41140451E-05 -6.09206546E-17 -9.37260701E-06 -1.21721478E-17 9.61387585E-05 -1.15011644E-04 2.37004869E-03 -6.93326553E-05 -2.71618171E-17 -3.11245155E-04 3.35209549E-04 1.30579870E-16 1.50722181E-03 9.98852523E-01 6.51164629E-03 -4.75429224E-03 -4.71417131E-04 5.55929928E-17 -2.11926133E-03 3.65683910E-04 -1.11746302E-16 1.64390483E-03 1.16743308E-03 1.82514775E-03 8.61617920E-04 5.20982507E-05 -1.18730174E-16 2.32588291E-04 5.91005782E-04 1.15706549E-15 2.63882612E-03 -5.87084461E-05 -1.66606364E-15 -2.61931245E-04 -7.49553581E-05 -2.98936539E-05 -4.16776812E-18 -3.35489671E-06 1.50546312E-19 9.01774195E-04 3.59044991E-04 -3.78305746E-18 4.02309371E-05 -2.45443598E-18 9.97648703E-01 1.43816090E-02 -6.37714126E-03 5.41959278E-04 -6.97121885E-17 2.43662131E-03 4.88701133E-04 7.20069040E-17 2.17722385E-03 -3.16238930E-04 5.50075061E-04 -2.59350139E-03 6.81050637E-05 -6.86655000E-17 3.04947897E-04 3.14744527E-04 1.60499610E-16 1.42299932E-03 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-1.45861365E-03 -1.43502385E-01 -5.67419312E-02 5.37698213E-15 -6.31768077E-03 1.65978833E-15 -3.28089919E-02 -1.32667112E-02 4.38122349E-16 -1.50764458E-03 1.26596959E-16 -2.04842049E-02 4.63119752E-02 6.45142767E-02 -2.04357346E-02 4.25091298E-15 -8.08223262E-02 -2.72283950E-03 9.91959268E-15 -1.00752545E-02 -1.57609247E-03 3.83464537E-05 1.86089919E-02 1.89631034E-02 3.66611683E-15 5.81689595E-02 7.61828757E-05 8.31111558E-04 -9.02961812E-05 -7.22904484E-05 -3.16080081E-15 -2.40673401E-04 3.72207377E-04 1.64580965E-14 2.01730478E-04 -1.63882790E-04 -3.13891312E-14 4.70264623E-06 -4.50778082E-03 -2.75466486E-03 6.62076037E-15 -4.11658616E-04 1.20615981E-15 -1.11888881E-03 -2.09411311E-04 4.50197734E-16 1.89449607E-06 9.88377812E-17 -5.33373831E-04 1.15146397E-03 1.66417364E-03 9.71097657E-04 -9.81636008E-16 -1.69846951E-03 3.75669168E-04 5.32344963E-15 -4.26886647E-04 -1.79372084E-04 3.46601658E-04 4.87253503E-04 -9.88928842E-03 -1.09687382E-15 3.43030575E-03 -3.59688874E-03 6.56636181E-16 -3.38011671E-14 7.74214918E-14 -1.23181154E-15 -1.75952245E-05 7.11377085E-15 3.90022524E-14 3.23924724E-04 8.17875843E-14 -5.76851617E-14 -1.64329332E-04 -8.72141892E-14 6.10478936E-15 9.90881655E-15 -9.08551775E-04 1.73349079E-15 -2.04233901E-04 1.54102283E-14 6.56236882E-15 2.24682938E-04 8.30803296E-16 5.05408586E-05 2.11884197E-14 -3.74478096E-14 -7.15134146E-14 6.36696435E-15 1.34962893E-03 4.43044743E-14 2.35817211E-14 4.70033939E-04 7.93940220E-14 -1.91172690E-15 1.02140498E-14 -3.37762841E-14 -5.04800685E-15 -1.06478737E-02 -6.63621123E-15 -1.34951244E-15 -3.82478870E-03 3.48199023E-04 3.86751011E-03 -4.13948939E-04 -2.56172607E-04 3.44775324E-15 -1.14412848E-03 2.29804836E-04 -1.85966608E-14 1.28613759E-03 2.59985110E-07 2.58796025E-14 -1.50272676E-04 -2.24262267E-02 -8.73542576E-03 -5.69926485E-15 -9.58400666E-04 -1.23243282E-15 -4.76336898E-03 -1.95037557E-03 -8.32173748E-16 -2.24196593E-04 -2.45589386E-16 -2.47752034E-03 5.36031645E-03 7.73576903E-03 -1.77306437E-03 4.10021034E-15 -6.60621180E-03 -4.26123056E-04 -2.03676978E-15 -1.45958229E-03 -8.13922643E-04 1.55618563E-03 2.25974282E-03 3.46574651E-03 5.18523118E-15 5.02658106E-03 1.02981221E-03 1.06302103E-15 8.29961561E-04 Cartesian Gradient R N= 9 1.04933341E-05 -8.50027297E-13 1.93543171E-05 3.20297447E-05 1.08023961E-12 3.05541601E-05 -4.25230787E-05 -2.30212316E-13 -4.99084772E-05 Cartesian Force Constants R N= 45 4.57983979E-03 -1.44442725E-09 2.86667460E-03 9.14092198E-03 -7.31601051E-09 4.60560077E-02 -1.00980726E-02 5.67104236E-08 -1.05020797E-02 8.23191089E-02 2.76012100E-08 -8.06982026E-03 1.55732143E-08 -8.42479709E-08 2.31927966E-02 -1.05537578E-02 4.06924277E-08 -5.74929754E-02 2.66844662E-01 -4.57996759E-08 1.22441816E+00 5.51823296E-03 -5.52669741E-08 1.36115783E-03 -7.22210364E-02 5.66485052E-08 -2.56290904E-01 6.67028034E-02 -2.61541404E-08 5.20314574E-03 -8.25570506E-09 2.75339406E-08 -1.51229764E-02 5.10269190E-09 -1.38056658E-09 9.91983069E-03 1.41283590E-03 -3.33741999E-08 1.14369678E-02 -2.56342582E-01 3.02240358E-08 -1.16692519E+00 2.54929746E-01 3.15322169E-09 1.15548822E+00 Dipole Moment R N= 3 8.67787124E-03 6.31984030E-14 1.85293198E+00 Dipole Derivatives R N= 27 1.42395966E+00 -3.92229235E-07 -6.40933586E-02 9.73742579E-07 1.43853556E+00 -2.99906079E-07 -6.43288904E-02 1.81378836E-07 1.15198882E+00 4.21273292E-01 -3.84289104E-08 2.17860823E-02 -9.96187964E-07 4.16168980E-01 3.59320296E-07 2.14808229E-02 -1.73022582E-07 5.11173630E-01 1.54767041E-01 4.30638151E-07 4.23072745E-02 2.23993040E-08 1.45295456E-01 -5.93757584E-08 4.28480673E-02 -8.33228616E-09 3.36837550E-01 Polarizability R N= 6 1.19092639E+01 4.70638907E-06 1.02739877E+01 7.31343466E+00 -6.45992488E-06 4.29684156E+01 Polarizability Derivatives R N= 54 -3.02548394E+00 3.99835021E-09 -6.54866215E-02 -6.86173783E+00 -3.81454512E-10 -2.32691927E+00 1.12610179E-09 -1.42417568E+00 -2.67700599E-08 7.72169927E-09 -6.35737800E+00 4.84432537E-09 -7.98416214E-01 -3.06024735E-09 -2.92144484E-01 -3.68303864E+00 -2.31832409E-08 -2.30805340E+01 7.18529045E-01 -1.30526043E-08 -5.96904713E-01 2.76635576E+00 -4.71258225E-08 -1.94348470E+00 3.33010766E-09 6.92320480E-01 2.73907988E-08 -5.14264939E-09 3.06895704E+00 -5.60196391E-09 -2.99239535E+00 -5.03924707E-08 -2.68542108E+00 -6.79874877E-01 -2.35348345E-07 -2.71294297E+00 2.30695489E+00 9.05443461E-09 6.62391334E-01 4.09538207E+00 4.74965428E-08 4.27040398E+00 -4.47927430E-09 7.31855196E-01 -6.21580206E-10 -2.56083972E-09 3.28842096E+00 7.52715385E-10 3.79081157E+00 5.34648963E-08 2.97756557E+00 4.36291352E+00 2.58528207E-07 2.57934770E+01 HyperPolarizability R N= 10 -2.44044817E+01 1.13466089E-07 -7.58475668E+00 8.61174084E-07 -4.12624617E+01 1.08279653E-07 -3.39605032E+01 -4.00423511E+01 -6.83394515E-07 -2.46517515E+02 Anisotropic Hyperfine tensors R N= 18 -2.39734236E-01 -6.13169073E-15 -2.80057725E-01 1.79622628E-01 -1.91703725E-14 5.19791960E-01 -1.16880980E-01 6.59566289E-15 -1.36273254E-01 8.69021390E-02 7.15314718E-14 2.53154234E-01 -2.55690865E-01 -1.84510860E-14 -2.96891894E-01 1.87077264E-01 2.68268382E-14 5.52582759E-01 Isotropic Hyperfine splittings R N= 3 5.20480715E-06 4.61038969E-01 -2.83056728E-02 QEq coupling tensors R N= 18 1.78120680E-01 5.19864772E-15 2.08049147E-01 -1.33277915E-01 1.68458234E-14 -3.86169827E-01 -1.19090017E-01 -3.76641250E-15 -1.38567201E-01 8.78508834E-02 6.04652522E-14 2.57657218E-01 -2.61396051E-02 -3.44662605E-15 -3.15625894E-02 2.21396037E-02 1.61611394E-14 5.77021945E-02 Mulliken Charges R N= 3 1.36391487E+00 3.48880786E-01 2.87204347E-01 Optimization MaxStp I 2 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 9 Opt point 1 Results for each geome R N= 2 -2.58098378E+02 0.00000000E+00 Opt point 1 Geometries R N= 9 -2.84742293E-01 6.00520208E-31 -3.65038465E-01 6.23223686E-01 -1.14334847E-31 3.68810817E+00 1.09281113E+00 -4.86185361E-31 5.79916416E+00 Opt point 1 Gradient at each geome R N= 9 1.04933341E-05 -8.50027297E-13 1.93543171E-05 3.20297447E-05 1.08023961E-12 3.05541601E-05 -4.25230787E-05 -2.30212316E-13 -4.99084772E-05 Optimization Number of geometries I N= 1 1