Title Card Required Freq RB3LYP STO-3G Number of atoms I 11 Charge I 0 Multiplicity I 1 Number of electrons I 26 Number of alpha electrons I 13 Number of beta electrons I 13 Number of basis functions I 23 Number of independant functions I 23 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 29 29 0 0 0 101 6 18 -502 Num ILSW I 100 ILSW I N= 100 0 0 0 0 2 0 0 0 3 0 402 200000 0 0 0 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 14 Highest angular momentum I 1 Largest degree of contraction I 3 Number of primitive shells I 42 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.015765618211289E+00 SCF Energy R -1.177266855885583E+02 Total Energy R -1.177266855885583E+02 RMS Force R 1.467747252739295E-02 RMS Density R 2.677148427267991E-09 Atomic numbers I N= 11 6 1 1 1 6 1 1 6 1 1 1 Nuclear charges R N= 11 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 6.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Current cartesian coordinates R N= 33 -6.57759708E+00 3.18941117E-01 8.61053146E-02 -5.90361788E+00 -1.58743350E+00 8.61053146E-02 -5.90358309E+00 1.27211556E+00 -1.56485678E+00 -8.59960404E+00 3.18966024E-01 8.61053146E-02 -5.60752087E+00 1.69079965E+00 2.46225635E+00 -6.28455137E+00 7.39760148E-01 4.11321538E+00 -3.58551733E+00 1.68757449E+00 2.46410592E+00 -6.57320056E+00 4.43608527E+00 2.45959769E+00 -8.59520332E+00 4.43930947E+00 2.45703723E+00 -5.89976736E+00 5.38905576E+00 4.11091448E+00 -5.89558993E+00 5.38732851E+00 8.08994082E-01 Atom Types C N= 11 Int Atom Types I N= 11 0 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges R N= 11 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 11 12 1 1 1 12 1 1 12 1 1 1 Real atomic weights R N= 11 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.20000000E+01 1.00782504E+00 1.00782504E+00 1.00782504E+00 Atom residue info I N= 11 0 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 11 0 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 11 0 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 11 0 1 1 1 0 1 1 0 1 1 1 Nuclear ZEff R N= 11 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -3.60000000E+00 -1.00000000E+00 -1.00000000E+00 -1.00000000E+00 Nuclear QMom R N= 11 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 11 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 0.00000000E+00 2.79284600E+00 2.79284600E+00 2.79284600E+00 MicOpt I N= 11 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 33 -6.57759708E+00 3.18941117E-01 8.61053146E-02 -5.90361788E+00 -1.58743350E+00 8.61053146E-02 -5.90358309E+00 1.27211556E+00 -1.56485678E+00 -8.59960404E+00 3.18966024E-01 8.61053146E-02 -5.60752087E+00 1.69079965E+00 2.46225635E+00 -6.28455137E+00 7.39760148E-01 4.11321538E+00 -3.58551733E+00 1.68757449E+00 2.46410592E+00 -6.57320056E+00 4.43608527E+00 2.45959769E+00 -8.59520332E+00 4.43930947E+00 2.45703723E+00 -5.89976736E+00 5.38905576E+00 4.11091448E+00 -5.89558993E+00 5.38732851E+00 8.08994082E-01 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= 11 3 3 3 3 1 1 1 1 1 1 1 Atom Modifiers I N= 11 1 0 0 0 0 0 0 0 0 0 0 Atom Modified Types C N= 11 Int Atom Modified Types I N= 11 0 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 11 5 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 11 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 44 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 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= 11 4 1 1 1 4 1 1 4 1 1 1 IBond I N= 44 2 3 4 5 1 0 0 0 1 0 0 0 1 0 0 0 6 7 8 1 5 0 0 0 5 0 0 0 9 10 11 5 8 0 0 0 8 0 0 0 8 0 0 0 RBond R N= 44 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 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 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 Shell types I N= 14 0 -1 0 0 0 0 -1 0 0 0 -1 0 0 0 Number of primitives per shell I N= 14 3 3 3 3 3 3 3 3 3 3 3 3 3 3 Shell to atom map I N= 14 1 1 2 3 4 5 5 6 7 8 8 9 10 11 Primitive exponents R N= 42 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 7.16168373E+01 1.30450963E+01 3.53051216E+00 2.94124936E+00 6.83483096E-01 2.22289916E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 3.42525091E+00 6.23913730E-01 1.68855404E-01 Contraction coefficients R N= 42 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 -9.99672292E-02 3.99512826E-01 7.00115469E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 1.54328967E-01 5.35328142E-01 4.44634542E-01 P(S=P) Contraction coefficients R N= 42 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.55916275E-01 6.07683719E-01 3.91957393E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Coordinates of each shell R N= 42 -6.57759708E+00 3.18941117E-01 8.61053146E-02 -6.57759708E+00 3.18941117E-01 8.61053146E-02 -5.90361788E+00 -1.58743350E+00 8.61053146E-02 -5.90358309E+00 1.27211556E+00 -1.56485678E+00 -8.59960404E+00 3.18966024E-01 8.61053146E-02 -5.60752087E+00 1.69079965E+00 2.46225635E+00 -5.60752087E+00 1.69079965E+00 2.46225635E+00 -6.28455137E+00 7.39760148E-01 4.11321538E+00 -3.58551733E+00 1.68757449E+00 2.46410592E+00 -6.57320056E+00 4.43608527E+00 2.45959769E+00 -6.57320056E+00 4.43608527E+00 2.45959769E+00 -8.59520332E+00 4.43930947E+00 2.45703723E+00 -5.89976736E+00 5.38905576E+00 4.11091448E+00 -5.89558993E+00 5.38732851E+00 8.08994082E-01 Alpha Orbital Energies R N= 23 -1.00076738E+01 -9.99734990E+00 -9.99722180E+00 -7.48726721E-01 -6.51707282E-01 -5.60667356E-01 -4.35472076E-01 -4.07312097E-01 -3.68848888E-01 -3.56323815E-01 -3.05304905E-01 -3.03363089E-01 -2.92228997E-01 4.01578418E-01 4.07241147E-01 4.15216432E-01 4.61769492E-01 4.93072399E-01 5.16678256E-01 5.21763168E-01 5.38059894E-01 5.46068316E-01 5.65003044E-01 Alpha MO coefficients R N= 529 -4.70689509E-02 -9.73380468E-03 -1.95953977E-03 -2.67936633E-03 -4.74697647E-03 6.64856255E-04 5.95321899E-04 5.95367657E-04 9.87837520E-01 4.69144643E-02 1.31088030E-04 -9.30251537E-05 1.61108326E-04 -9.69948282E-03 -9.69947523E-03 -4.70680070E-02 -9.73375936E-03 -1.95081049E-03 5.45376400E-03 -5.83470952E-05 5.95364682E-04 6.64846660E-04 5.95304166E-04 7.00695623E-01 3.32325290E-02 -1.98298130E-04 -5.29355870E-05 -3.54037716E-04 -6.70112299E-03 -6.87755901E-03 -6.87845038E-03 5.53483696E-05 -5.77737658E-06 8.39113289E-06 5.83103973E-03 3.36509847E-03 -3.19245282E-07 -3.46588417E-07 -6.99583619E-01 -3.31802744E-02 1.97111928E-04 -3.32291594E-04 1.31925495E-04 6.86675514E-03 6.69007413E-03 6.86769900E-03 6.98055344E-01 3.28062691E-02 -1.68405130E-04 -4.51967537E-04 -5.36210855E-04 -6.93628289E-03 -6.76536636E-03 -6.76446518E-03 6.87042552E-02 -7.29734790E-03 2.72701578E-03 -1.93950631E-03 3.34855589E-03 -4.10581378E-04 -4.10560006E-04 6.99169844E-01 3.28591240E-02 -1.67985041E-04 6.91142832E-04 1.22662343E-04 -6.77635265E-03 -6.94694202E-03 -6.77535441E-03 -1.24952046E-01 3.31885204E-01 1.49900588E-02 3.22321983E-02 4.30606933E-02 7.50893297E-02 8.01443939E-02 8.01280620E-02 -1.62268245E-01 4.31536138E-01 -2.27419430E-02 1.61344546E-02 -2.79472847E-02 1.02211478E-01 1.02210913E-01 -1.24951463E-01 3.31883584E-01 1.49005743E-02 -5.34386490E-02 -6.33112706E-03 8.01365018E-02 7.50886418E-02 8.01359003E-02 1.60977833E-01 -4.55745290E-01 1.35357516E-03 3.11279408E-02 2.00966022E-02 -1.47158069E-01 -1.32404345E-01 -1.32456275E-01 8.71883624E-08 -4.77917432E-07 1.43355244E-04 1.32238370E-01 7.62317395E-02 -8.57229288E-07 4.63315884E-07 -1.60978700E-01 4.55747727E-01 -1.28219400E-03 3.29934512E-02 1.68643934E-02 1.32425943E-01 1.47158273E-01 1.32437176E-01 9.13713565E-02 -2.76244269E-01 7.07012190E-02 3.63759589E-02 1.36632992E-01 -9.78821664E-02 -1.34520341E-01 -1.34410381E-01 -1.52583676E-01 4.65641613E-01 9.44985050E-02 -6.70508954E-02 1.16134033E-01 2.08448870E-01 2.08444020E-01 9.13706130E-02 -2.76242241E-01 7.05173473E-02 -1.36579906E-01 3.69248718E-02 -1.34470118E-01 -9.78810930E-02 -1.34459217E-01 4.66907000E-06 -1.74940644E-05 2.38347184E-01 8.37392066E-02 -1.45627076E-01 3.68238246E-04 1.84038271E-01 -1.84424423E-01 -7.14011163E-06 2.40886215E-05 3.20084504E-01 1.12414100E-01 -1.95595800E-01 -2.38824192E-01 2.38817635E-01 7.20083545E-06 -2.21898184E-05 2.38333439E-01 8.36623482E-02 -1.45689367E-01 -1.84184498E-01 -1.36964080E-04 1.84277443E-01 1.29964280E-02 -4.04275866E-02 -1.02455685E-01 3.67411461E-01 4.35828020E-02 -3.17964927E-01 6.88611168E-02 6.80219840E-02 -2.92877630E-02 1.04053205E-01 -1.59382211E-01 1.13007864E-01 -1.95733235E-01 -8.22955456E-02 -8.24210451E-02 1.29966899E-02 -4.04282008E-02 -1.03050651E-01 -2.21655472E-01 -2.96038246E-01 6.85250929E-02 -3.17966846E-01 6.83592627E-02 -6.73587648E-03 2.16981289E-02 -2.31382730E-01 2.12327848E-01 -2.56040136E-01 -2.37128429E-01 2.03146240E-01 2.02646014E-01 -2.69123339E-07 7.31313872E-07 2.39318622E-04 2.30192924E-01 1.32709613E-01 2.22024519E-05 -2.10381177E-05 6.73568147E-03 -2.16978001E-02 2.31532170E-01 -1.15524785E-01 3.11805521E-01 -2.03251195E-01 2.37126638E-01 -2.02538520E-01 -8.37132338E-06 3.19337121E-05 3.43880406E-01 1.21012117E-01 -2.10456799E-01 5.01574008E-04 2.97297910E-01 -2.97673455E-01 -4.55447168E-06 1.70373072E-05 -1.81288878E-05 2.39900408E-04 1.05555167E-04 -2.28421978E-05 -2.13270330E-05 6.96346031E-06 -1.94172874E-05 -3.43873158E-01 -1.20998951E-01 2.10482651E-01 2.97229727E-01 3.08139648E-04 -2.97747488E-01 7.05666295E-05 -2.93205161E-04 2.19614183E-01 7.75096910E-02 -1.35678845E-01 -4.89382755E-05 2.41826479E-01 -2.41018360E-01 6.76721150E-05 -2.99005732E-04 -3.44754947E-01 -1.22275837E-01 2.12500543E-01 3.59390529E-01 -3.57544646E-01 7.96400071E-05 -3.23416893E-04 2.19546916E-01 7.83765071E-02 -1.35283503E-01 -2.40700387E-01 -5.76304207E-04 2.42136232E-01 1.93745656E-02 -7.95540134E-02 -2.00366269E-01 3.98657289E-02 -3.03022675E-01 -1.45572516E-01 1.77669740E-01 1.78722911E-01 1.76545651E-02 -7.82738349E-02 2.71731064E-01 -1.91401859E-01 3.31522848E-01 2.41399914E-01 2.44099173E-01 1.93739658E-02 -7.95514279E-02 -2.00210120E-01 2.42539914E-01 -1.86133224E-01 1.79210973E-01 -1.45580802E-01 1.77181576E-01 2.38226673E-02 -9.36289166E-02 -3.57432455E-02 -3.48057250E-01 -2.58532965E-01 2.92023603E-01 -1.17977255E-02 -1.11718735E-02 -3.56300711E-07 1.20511371E-06 3.55473071E-04 4.13180104E-01 2.38254913E-01 6.93550972E-05 -7.58418873E-05 -2.38232751E-02 9.36315068E-02 3.50231124E-02 -3.98186129E-01 -1.71715846E-01 1.14696369E-02 -2.92019127E-01 1.14891578E-02 -4.08375136E-02 2.20022031E-01 3.73869519E-01 -7.55792475E-02 5.69450941E-01 -3.65553775E-01 2.89408823E-01 2.87168535E-01 7.12738851E-02 -3.77895419E-01 4.31426280E-01 -3.06316546E-01 5.30454468E-01 -2.70575474E-01 -2.70052731E-01 -4.08436923E-02 2.20056163E-01 3.73532345E-01 -4.55557676E-01 3.50363380E-01 2.88130262E-01 -3.65522665E-01 2.88428993E-01 -6.26348283E-02 3.44712760E-01 9.40672777E-02 5.15055930E-01 4.47350330E-01 3.36435643E-01 -9.85590415E-02 -9.54484453E-02 3.14237182E-06 -1.64360558E-05 1.75873367E-03 8.30364675E-01 4.78038565E-01 1.02943961E-03 -1.05773957E-03 6.26303042E-02 -3.44688175E-01 -9.08530513E-02 6.46020132E-01 2.20485037E-01 9.79849768E-02 -3.36481001E-01 9.60828844E-02 -7.46555161E-05 3.88694465E-04 -4.31138626E-01 -1.49997639E-01 2.63931474E-01 2.23513008E-03 4.59463613E-01 -4.61215544E-01 -2.38806694E-05 1.18619778E-04 -5.50527509E-01 -1.91586911E-01 3.36983278E-01 -6.18720453E-01 6.19005510E-01 1.65078316E-04 -9.11542612E-04 -4.31424190E-01 -1.50030047E-01 2.63432585E-01 -4.60234927E-01 -3.51805803E-04 4.60438703E-01 -6.04683739E-02 4.03326589E-01 -2.77467437E-02 -5.25128066E-01 -3.47523294E-01 -6.33408597E-01 -1.62337744E-01 -1.63172907E-01 -1.60048762E-01 9.89061899E-01 2.89490297E-02 -2.06565643E-02 3.57709808E-02 -4.65944897E-01 -4.65644974E-01 -6.04689684E-02 4.03329850E-01 -2.71707353E-02 5.63723054E-01 2.80669900E-01 -1.63102849E-01 -6.33409115E-01 -1.62407262E-01 3.77650815E-04 -2.40912602E-03 6.43844184E-01 2.24256606E-01 -3.92110425E-01 -1.94853559E-03 -6.33897039E-01 6.38944922E-01 8.82475916E-05 -6.73959008E-04 -1.21419548E-03 8.43965333E-04 -1.50333487E-03 1.21748367E-03 1.21807014E-03 1.81263155E-04 -1.17651256E-03 -6.42524120E-01 -2.25412960E-01 3.93628725E-01 -6.35504747E-01 -6.19700569E-04 6.37360316E-01 -1.24750926E-01 7.90676266E-01 -2.12831551E-01 5.00675118E-01 -6.52600314E-02 1.44277600E-01 -5.07281971E-01 -5.02011420E-01 4.02015332E-02 -2.03241314E-01 4.07875621E-01 -2.89484595E-01 5.01418053E-01 -2.22964170E-01 -2.22895795E-01 -1.24754638E-01 7.90700828E-01 -2.17010492E-01 -1.95261649E-01 -4.63737855E-01 -5.06396630E-01 1.44303771E-01 -5.02977235E-01 -4.55281370E-02 3.00956968E-01 -4.43652228E-01 4.24645810E-01 -4.84873981E-01 3.76553405E-01 -5.44713510E-01 -5.40655635E-01 2.73766280E-06 -1.56401113E-05 -1.27943486E-03 -3.11821565E-01 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6.33795299E-02 -9.84917279E-02 3.43160519E-02 4.14259005E-02 9.14506434E-02 -2.56959459E-01 1.78281863E-01 -5.00279826E-01 4.03840362E-03 1.01929912E-01 7.09611542E-02 -2.44534271E-04 -2.02463681E-02 3.72775331E-03 6.60533197E-01 -1.31922487E-02 5.93789493E-02 2.42030938E-02 2.84663500E-02 1.68908508E-02 -1.87440380E-02 1.45029361E-02 1.62917396E-03 1.43821553E-03 -3.47162653E-03 5.15273899E-04 5.72993962E-03 4.45360153E-03 -5.47096781E-02 -8.12652070E-04 3.46763861E-04 -1.28085458E-03 -7.26761241E-04 8.37377786E-04 6.69022345E-01 1.01112245E-02 -3.80754238E-02 2.02509947E-03 -2.22472585E-02 -3.51594771E-02 6.91154240E-03 -3.25647451E-03 1.16634909E-02 1.75559094E-02 -6.95612397E-02 9.44491113E-02 -6.38659369E-02 -2.18650661E-03 -4.94968218E-02 1.20654871E-01 -1.00970678E-01 2.24344376E-01 -5.94014866E-01 -9.19939140E-03 -5.37270639E-04 6.01190212E-01 -2.06733957E-02 8.36083059E-02 2.33348998E-02 6.55645132E-02 7.57749678E-02 -5.12870092E-02 6.96929584E-03 6.84503861E-03 1.93455732E-02 -6.95651544E-02 5.44461878E-04 -9.35957407E-02 -5.29533871E-02 -4.37946963E-02 -4.37397541E-02 -9.99657351E-02 2.21037525E-01 2.00704778E-01 2.76335603E-01 4.87728677E-01 -1.20816146E-01 6.01538745E-01 1.01096333E-02 -3.80624131E-02 -1.89400583E-02 -2.96808646E-02 -2.22191878E-02 6.90295595E-03 1.16592162E-02 -3.23598733E-03 1.75563596E-02 -6.95597028E-02 -3.61961557E-03 -9.83041620E-02 5.76768439E-02 1.20640883E-01 -4.95596517E-02 -1.00972419E-01 2.24351655E-01 2.04002370E-01 2.71029438E-01 -4.87711086E-01 -1.21706914E-01 -1.20816264E-01 6.01191848E-01 Cartesian Gradient R N= 33 -9.44446756E-03 -4.83256444E-03 -1.82167928E-02 -6.48799160E-03 2.47227883E-02 3.66802060E-03 -6.74014148E-03 -9.60172701E-03 2.21253446E-02 2.48551482E-02 1.59411638E-03 2.80727655E-03 1.68532438E-02 -1.19459139E-02 2.07352964E-02 6.18151515E-03 1.34023836E-02 -2.32676927E-02 -2.73739395E-02 1.62799798E-03 -2.76965851E-03 -9.39630287E-03 1.81906967E-02 -4.98430023E-03 2.48535695E-02 -3.24174923E-03 8.95646646E-05 -6.50001302E-03 -1.55362127E-02 -1.95630427E-02 -6.80062072E-03 -1.43798158E-02 1.93759841E-02 Cartesian Force Constants R N= 561 7.96422776E-01 -3.75224284E-02 7.76688716E-01 -6.46032556E-02 -8.77139144E-02 6.66701989E-01 -1.05108973E-01 1.29743762E-01 1.89769263E-03 1.00178026E-01 1.31021959E-01 -4.18925184E-01 7.00543832E-03 -1.36278675E-01 4.35948498E-01 2.63506697E-03 4.84134766E-03 -5.33322158E-02 1.17892284E-03 -4.62315638E-04 5.29835713E-02 -1.05832565E-01 -6.36571655E-02 1.13655027E-01 5.12840606E-03 8.00896778E-03 -1.48601895E-02 1.00830294E-01 -6.37242541E-02 -1.50076321E-01 1.60485207E-01 -1.69992632E-02 -1.07315437E-02 3.23182071E-02 6.97387345E-02 1.50138097E-01 1.15080583E-01 1.62106456E-01 -3.22355142E-01 -5.71774840E-04 -6.87688382E-03 4.07082886E-03 -1.17295668E-01 -1.65828346E-01 3.39310118E-01 -4.66383427E-01 3.09976480E-03 6.43707091E-03 -6.10909624E-03 -7.44711164E-03 3.51902239E-04 -6.19510649E-03 4.05921068E-03 -6.26471178E-03 4.84066554E-01 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-1.27464139E-03 -8.05016200E-03 4.33089271E-02 1.35066834E-05 7.96198829E-01 5.91623574E-03 -2.72525921E-02 -6.33446584E-03 -1.11371065E-03 1.06502808E-04 -2.22404216E-03 3.14639331E-04 1.59962283E-03 1.68938026E-03 8.79475408E-04 1.20312061E-03 1.52669417E-03 5.14385886E-02 -2.42456378E-01 5.50447724E-03 9.32811993E-03 -1.93537720E-02 -4.26207477E-03 -1.61800594E-03 -1.65532755E-03 8.31568543E-05 7.46592642E-02 6.17528165E-01 1.14520408E-02 -3.71490307E-02 -2.09664419E-03 -2.93152745E-03 -2.88127714E-03 -5.61613195E-03 4.42239143E-04 -7.01550386E-04 1.98101615E-03 1.13382763E-03 5.62792085E-04 1.20005819E-03 2.62069191E-03 4.94819643E-03 -9.84091201E-02 -1.40593137E-02 3.22034177E-02 4.19145320E-03 1.36934704E-04 -3.03701569E-04 -3.57422959E-04 6.88983437E-05 4.06300182E-03 8.25128055E-01 1.18771176E-03 -1.44430988E-03 -2.06021057E-04 1.43380502E-04 -1.63145226E-04 -2.49546181E-04 -2.83770656E-05 5.05350448E-05 -9.43296609E-05 2.30020826E-04 2.01314893E-04 3.15710815E-04 -9.24674725E-03 -6.72214017E-04 3.67700432E-05 1.00990918E-03 -5.96611741E-04 -1.07074145E-04 1.18327791E-03 1.21760641E-03 -2.50296135E-04 -4.66279990E-01 -6.61477277E-03 -7.98164705E-06 4.84159884E-01 3.95468017E-04 2.14356578E-03 1.01599370E-03 -1.18957088E-04 2.41336237E-04 3.04869309E-04 -1.52504046E-04 -1.83034611E-04 -1.28330957E-04 -4.78940237E-04 -2.61383782E-05 -3.62591594E-04 4.38456483E-02 -1.05090272E-03 -4.14285928E-04 -7.11121710E-04 2.22659905E-03 -2.73259400E-04 1.08632076E-03 -7.66035008E-03 -2.35080410E-04 -4.58011585E-03 -5.10169877E-02 1.71552734E-04 1.20127375E-03 5.42600146E-02 9.52996615E-04 7.25860884E-05 3.02903949E-04 -6.23212785E-05 6.95088436E-05 -7.06806085E-05 3.06024757E-05 3.46181890E-05 -2.89305289E-05 -2.38807473E-05 -1.14364763E-04 1.41109028E-04 -8.57961316E-04 1.57502618E-05 -7.46134048E-04 -4.49874850E-04 -4.07557057E-04 2.13437179E-04 -4.65845321E-05 1.01046000E-04 1.04896582E-03 -2.64087217E-04 2.42874937E-04 -6.03805625E-02 6.02829147E-04 -5.80750031E-05 5.14361299E-02 -5.62860120E-04 3.07858427E-03 -5.01825382E-04 5.95921363E-04 3.12058007E-04 6.37630167E-04 -8.11507405E-05 6.18297568E-06 -2.45124558E-04 1.43892509E-04 1.13171441E-04 7.32287574E-05 4.74268130E-03 8.37641198E-03 1.39190353E-02 1.73778517E-04 -5.06822766E-04 -1.32943161E-04 8.60859748E-04 -7.25824514E-04 3.62569116E-04 -1.05072008E-01 -6.63910715E-02 -1.11361811E-01 -6.09805669E-03 -2.03486738E-02 -3.58080074E-02 1.00164577E-01 3.48010943E-03 -6.40188935E-03 1.53028298E-03 -7.14363710E-04 -6.89251976E-04 -1.74305389E-03 9.06699900E-05 8.62206510E-05 3.17493111E-04 2.98605077E-04 1.68019388E-04 3.45588750E-04 -1.36144492E-02 -1.82038998E-02 -3.23169521E-02 -6.01048873E-04 2.28349227E-03 8.08417667E-05 -5.09221992E-04 2.13295201E-03 3.48944505E-04 -6.77484135E-02 -1.39523177E-01 -1.56476187E-01 3.42638349E-03 5.12621318E-04 2.76259769E-03 6.70265364E-02 1.48294250E-01 -2.75912934E-04 8.88426426E-04 8.81369098E-04 4.97469923E-05 -6.62075079E-05 3.59412059E-04 -3.35628368E-05 1.10370218E-04 3.11872667E-04 1.55203223E-05 1.07720642E-04 9.41251376E-07 1.25760609E-03 3.76140067E-03 3.40441705E-03 1.49208519E-04 -8.52810827E-06 8.24330418E-04 1.48239741E-04 2.70135461E-04 2.73415242E-04 -1.12132312E-01 -1.54336466E-01 -3.32871195E-01 6.61763028E-03 3.28154392E-03 4.03492688E-03 1.18572087E-01 1.65620185E-01 3.40819251E-01 1.98195908E-05 -5.28550122E-04 -6.05294324E-05 -7.92811631E-05 -1.60637725E-05 -9.42285961E-05 1.69124446E-04 -1.03747165E-04 1.34839830E-04 -4.70244937E-05 2.12011908E-05 1.55429923E-04 5.40939507E-03 9.01561582E-03 -1.47516032E-02 -3.59260398E-04 3.47627045E-03 6.93011812E-04 9.50826986E-04 -7.16025105E-04 -4.85262097E-04 -1.06285312E-01 -6.67987623E-02 1.12506001E-01 -6.26101305E-03 -2.01383981E-02 3.59262891E-02 5.13236554E-03 8.86519286E-03 -1.43682506E-02 1.01350360E-01 -3.37001438E-04 2.28190701E-03 1.26550036E-03 2.09675248E-04 4.33542471E-04 1.10732373E-04 -6.66065694E-05 -8.15965043E-05 -6.65928441E-04 3.59104549E-05 -1.22348550E-04 -1.54800170E-04 -1.39189818E-02 -1.95463744E-02 3.27134605E-02 3.32283093E-03 -5.88815328E-03 -1.60277045E-03 -6.36659309E-04 2.22288718E-03 -4.44432230E-04 -6.79858214E-02 -1.39179176E-01 1.55562786E-01 3.39394004E-03 5.53276534E-04 -2.71898519E-03 9.05944756E-03 1.13406629E-02 -1.96285805E-02 6.69232663E-02 1.47985373E-01 -3.89354914E-05 -1.13322406E-03 1.26234870E-03 -1.27423260E-04 -9.34571714E-05 -4.22614165E-05 1.50606915E-04 9.61912321E-05 1.74678774E-04 -9.27386853E-05 3.20167158E-06 -9.84130708E-05 -1.56005087E-03 -2.97789207E-03 3.30019184E-03 3.25149623E-04 -1.47853890E-03 8.23678367E-04 -1.51478913E-04 -2.54684961E-04 2.82776178E-04 1.13323099E-01 1.54047464E-01 -3.32769506E-01 -6.65769146E-03 -3.30233637E-03 4.04883488E-03 1.44851613E-02 1.95302597E-02 -1.80387413E-02 -1.19655698E-01 -1.64436983E-01 3.41056413E-01 Dipole Moment R N= 3 4.62871479E-03 -3.30050229E-03 5.71485041E-03 Dipole Derivatives R N= 99 -6.41942735E-02 2.81643989E-02 1.59489842E-02 5.38377992E-03 -1.01374810E-01 -1.23803854E-02 3.04373536E-03 2.44501875E-02 -4.50834587E-02 5.00046183E-02 1.03895782E-02 -1.33344679E-02 2.66038668E-02 -3.98807706E-02 -1.52309916E-02 -4.02546987E-03 -4.17347948E-02 3.13369697E-02 4.59971752E-02 -2.30314144E-02 9.53636775E-03 -2.18809565E-02 2.92457295E-02 2.52365697E-02 1.60388407E-02 2.28983460E-02 -2.27241547E-02 -3.60708961E-02 -2.99430289E-03 -6.60695376E-03 2.02895620E-04 5.43660665E-02 -1.17890872E-02 -1.06281281E-02 -1.65306173E-02 3.41774996E-02 1.58761196E-02 -2.55342790E-03 4.53572685E-03 -2.36853716E-03 9.91505434E-02 4.58621249E-02 4.50441104E-03 4.59556332E-02 4.59404571E-02 3.66058012E-02 -3.65310165E-03 6.26095335E-03 -9.62162960E-03 -1.72371180E-02 1.58395221E-02 1.65508897E-02 1.58587137E-02 -3.56406323E-02 -4.39335835E-02 4.81399201E-03 -8.29909148E-03 1.07657674E-02 2.77615166E-03 -1.89849587E-02 -1.86187647E-02 -1.90237024E-02 2.48552255E-02 -6.42618989E-02 -2.79215832E-02 -1.62924294E-02 -5.34907416E-03 -5.39363970E-02 -2.90551130E-03 -3.33375184E-03 -3.98351393E-02 -9.24408110E-02 -3.60320134E-02 7.32228730E-03 -8.22314981E-04 9.16961739E-03 2.69644294E-02 -6.84985389E-04 -5.57270108E-03 4.06964518E-03 6.15677877E-02 5.00661023E-02 6.26781203E-03 -1.57291230E-02 -9.90611108E-03 -1.12072941E-02 -5.82724749E-02 -2.50354869E-02 -3.17549025E-02 2.59558153E-03 4.59428487E-02 3.19576158E-03 2.48023483E-02 -2.99961861E-03 1.11334692E-02 3.33101778E-02 2.70764257E-02 3.56466308E-02 -4.58446447E-03 Polarizability R N= 6 1.50632257E+01 -8.01917872E-03 1.61971806E+01 1.61680580E-02 6.46823998E-01 1.54486345E+01 QEq coupling tensors R N= 66 9.17376076E-04 2.73150177E-04 1.33406977E-03 -2.93908651E-03 -4.23176757E-04 -2.25144585E-03 1.16332972E-01 1.64250105E-01 -2.89435721E-01 -1.26829846E-03 -1.31193794E-05 1.73102749E-01 1.16022997E-01 -8.36419540E-02 5.67096731E-02 1.41654415E-01 1.99876113E-01 -1.72732670E-01 -3.46922507E-01 5.46487670E-04 1.74100764E-01 1.25102446E-03 -1.53420774E-03 1.72821743E-01 5.35742830E-03 3.54267270E-03 -4.16498088E-03 -6.16095350E-03 -2.55558910E-03 -1.19244742E-03 1.16402284E-01 -8.29806314E-02 5.79872016E-02 1.44044205E-01 2.00339984E-01 -1.74389486E-01 -3.49152699E-01 4.31461454E-04 1.73980797E-01 2.17723537E-04 -1.02647420E-03 1.75171902E-01 9.33632178E-04 2.39646568E-03 -1.73109155E-03 -1.70545622E-03 1.35333258E-03 7.97459372E-04 -3.46924007E-01 -5.24368253E-04 1.71813917E-01 -4.98848415E-04 -2.12565860E-04 1.75110090E-01 1.16433516E-01 -8.09460261E-02 5.75055239E-02 -1.42793516E-01 -2.00284144E-01 -1.73939040E-01 1.15404598E-01 -8.11213415E-02 5.81966035E-02 1.43985989E-01 1.98836700E-01 -1.73601201E-01 Mulliken Charges R N= 11 -2.39976956E-01 7.81329942E-02 7.80948895E-02 7.80932295E-02 -1.38952150E-01 7.51338150E-02 7.51310275E-02 -2.39977452E-01 7.80948318E-02 7.81327626E-02 7.80930081E-02