Title Card Required Force RB3LYP STO-3G Number of atoms I 11 Info1-9 I N= 9 31 30 0 0 0 101 5 18 -502 Full Title C N= 2 Title Card Required Route C N= 5 #p force B3LYP/STO-3G nosymm geom=connectivity fchk=all test 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 independent functions I 23 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 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 -1.56485677E+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 4.11321537E+00 -3.58551733E+00 1.68757449E+00 2.46410592E+00 -6.57320055E+00 4.43608527E+00 2.45959769E+00 -8.59520332E+00 4.43930946E+00 2.45703722E+00 -5.89976735E+00 5.38905575E+00 4.11091448E+00 -5.89558993E+00 5.38732850E+00 8.08994082E-01 Number of symbols in /Mol/ I 0 Force Field I 0 Atom Types C N= 11 Int Atom Types I N= 11 0 0 0 0 0 0 0 0 0 0 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 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 ZNuc 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 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 Number of residues I 0 Number of secondary structures I 0 Number of contracted shells I 14 Number of primitive shells I 42 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Highest angular momentum I 1 Largest degree of contraction I 3 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 -1.56485677E+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 4.11321537E+00 -3.58551733E+00 1.68757449E+00 2.46410592E+00 -6.57320055E+00 4.43608527E+00 2.45959769E+00 -6.57320055E+00 4.43608527E+00 2.45959769E+00 -8.59520332E+00 4.43930946E+00 2.45703722E+00 -5.89976735E+00 5.38905575E+00 4.11091448E+00 -5.89558993E+00 5.38732850E+00 8.08994082E-01 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 -1.56485677E+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 4.11321537E+00 -3.58551733E+00 1.68757449E+00 2.46410592E+00 -6.57320055E+00 4.43608527E+00 2.45959769E+00 -8.59520332E+00 4.43930946E+00 2.45703722E+00 -5.89976735E+00 5.38905575E+00 4.11091448E+00 -5.89558993E+00 5.38732850E+00 8.08994082E-01 Num ILSW I 100 ILSW I N= 100 0 0 0 0 2 0 0 0 3 0 402 -1 0 0 0 0 2 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 100000 0 -1 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 1 0 0 0 0 0 4 41 0 0 0 0 5 0 0 0 0 0 0 11 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 Num RLSW I 41 RLSW R N= 41 8.00000000E-01 7.20000000E-01 1.00000000E+00 8.10000000E-01 2.00000000E-01 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+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 1 6 7 8 5 0 0 0 5 0 0 0 5 9 10 11 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 Virial Ratio R 2.015765618527046E+00 SCF Energy R -1.177266855882589E+02 Total Energy R -1.177266855882589E+02 RMS Force R 1.467747290856231E-02 RMS Density R 2.912698773213999E-09 External E-field R N= 35 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 IOpCl I 0 IROHF I 0 Alpha Orbital Energies R N= 23 -1.00076738E+01 -9.99734989E+00 -9.99722179E+00 -7.48726716E-01 -6.51707278E-01 -5.60667352E-01 -4.35472072E-01 -4.07312094E-01 -3.68848885E-01 -3.56323812E-01 -3.05304902E-01 -3.03363084E-01 -2.92228992E-01 4.01578424E-01 4.07241154E-01 4.15216437E-01 4.61769497E-01 4.93072403E-01 5.16678262E-01 5.21763173E-01 5.38059898E-01 5.46068320E-01 5.65003049E-01 Alpha MO coefficients R N= 529 -4.70689523E-02 -9.73380477E-03 -1.95953977E-03 -2.67936633E-03 -4.74697648E-03 6.64856272E-04 5.95321912E-04 5.95367670E-04 9.87837519E-01 4.69144645E-02 1.31088008E-04 -9.30250863E-05 1.61108330E-04 -9.69948285E-03 -9.69947525E-03 -4.70680198E-02 -9.73376000E-03 -1.95081049E-03 5.45376401E-03 -5.83470977E-05 5.95364808E-04 6.64846787E-04 5.95304292E-04 7.00688867E-01 3.32322117E-02 -1.98296485E-04 -5.29311951E-05 -3.54032492E-04 -6.70105588E-03 -6.87749355E-03 -6.87838493E-03 5.46753016E-05 -5.70713683E-06 8.36473902E-06 5.83105852E-03 3.36506608E-03 -3.15191829E-07 -3.42535087E-07 -6.99590386E-01 -3.31805924E-02 1.97113571E-04 -3.32298336E-04 1.31924301E-04 6.86682074E-03 6.69014138E-03 6.86776459E-03 6.98062125E-01 3.28065908E-02 -1.68407071E-04 -4.51968084E-04 -5.36214337E-04 -6.93634776E-03 -6.76543294E-03 -6.76453177E-03 6.87042658E-02 -7.29734750E-03 2.72701588E-03 -1.93944987E-03 3.34858847E-03 -4.10581482E-04 -4.10560111E-04 6.99163072E-01 3.28588028E-02 -1.67983154E-04 6.91139682E-04 1.22663628E-04 -6.77628620E-03 -6.94687728E-03 -6.77528795E-03 -1.24952046E-01 3.31885202E-01 1.49900584E-02 3.22321971E-02 4.30606921E-02 7.50893308E-02 8.01443946E-02 8.01280628E-02 -1.62268245E-01 4.31536134E-01 -2.27419421E-02 1.61344543E-02 -2.79472830E-02 1.02211479E-01 1.02210915E-01 -1.24951464E-01 3.31883585E-01 1.49005740E-02 -5.34386474E-02 -6.33112643E-03 8.01365034E-02 7.50886437E-02 8.01359017E-02 1.60977833E-01 -4.55745289E-01 1.35357541E-03 3.11279418E-02 2.00966029E-02 -1.47158071E-01 -1.32404346E-01 -1.32456276E-01 8.80616089E-08 -4.80417243E-07 1.43355188E-04 1.32238369E-01 7.62317384E-02 -8.57992944E-07 4.62527901E-07 -1.60978700E-01 4.55747724E-01 -1.28219455E-03 3.29934533E-02 1.68643941E-02 1.32425944E-01 1.47158275E-01 1.32437177E-01 9.13713562E-02 -2.76244267E-01 7.07012185E-02 3.63759595E-02 1.36632992E-01 -9.78821675E-02 -1.34520342E-01 -1.34410382E-01 -1.52583676E-01 4.65641611E-01 9.44985049E-02 -6.70508949E-02 1.16134033E-01 2.08448873E-01 2.08444022E-01 9.13706121E-02 -2.76242237E-01 7.05173473E-02 -1.36579906E-01 3.69248712E-02 -1.34470118E-01 -9.78810934E-02 -1.34459217E-01 4.66902835E-06 -1.74939181E-05 2.38347183E-01 8.37392059E-02 -1.45627075E-01 3.68238358E-04 1.84038271E-01 -1.84424423E-01 -7.14020625E-06 2.40889355E-05 3.20084502E-01 1.12414100E-01 -1.95595799E-01 -2.38824193E-01 2.38817636E-01 7.20077033E-06 -2.21896153E-05 2.38333440E-01 8.36623483E-02 -1.45689367E-01 -1.84184500E-01 -1.36963920E-04 1.84277445E-01 1.29964276E-02 -4.04275853E-02 -1.02455685E-01 3.67411458E-01 4.35828000E-02 -3.17964929E-01 6.88611185E-02 6.80219859E-02 -2.92877634E-02 1.04053205E-01 -1.59382208E-01 1.13007861E-01 -1.95733231E-01 -8.22955435E-02 -8.24210426E-02 1.29966892E-02 -4.04281987E-02 -1.03050653E-01 -2.21655470E-01 -2.96038249E-01 6.85250966E-02 -3.17966851E-01 6.83592663E-02 -6.73587669E-03 2.16981297E-02 -2.31382731E-01 2.12327853E-01 -2.56040129E-01 -2.37128436E-01 2.03146239E-01 2.02646017E-01 -2.69171713E-07 7.31594398E-07 2.39316871E-04 2.30192917E-01 1.32709607E-01 2.22010218E-05 -2.10396036E-05 6.73568156E-03 -2.16978004E-02 2.31532171E-01 -1.15524780E-01 3.11805521E-01 -2.03251198E-01 2.37126643E-01 -2.02538519E-01 -8.37141648E-06 3.19340199E-05 3.43880402E-01 1.21012117E-01 -2.10456799E-01 5.01572662E-04 2.97297912E-01 -2.97673455E-01 -4.55447024E-06 1.70372983E-05 -1.81264316E-05 2.39902650E-04 1.05554467E-04 -2.28443997E-05 -2.13248295E-05 6.96357223E-06 -1.94176397E-05 -3.43873156E-01 -1.20998951E-01 2.10482652E-01 2.97229728E-01 3.08140956E-04 -2.97747491E-01 7.05666793E-05 -2.93205391E-04 2.19614182E-01 7.75096913E-02 -1.35678846E-01 -4.89390376E-05 2.41826481E-01 -2.41018361E-01 6.76722888E-05 -2.99006406E-04 -3.44754944E-01 -1.22275837E-01 2.12500544E-01 3.59390532E-01 -3.57544647E-01 7.96400475E-05 -3.23417098E-04 2.19546913E-01 7.83765073E-02 -1.35283502E-01 -2.40700386E-01 -5.76304945E-04 2.42136232E-01 1.93745655E-02 -7.95540131E-02 -2.00366269E-01 3.98657284E-02 -3.03022672E-01 -1.45572518E-01 1.77669740E-01 1.78722913E-01 1.76545665E-02 -7.82738398E-02 2.71731067E-01 -1.91401863E-01 3.31522846E-01 2.41399914E-01 2.44099176E-01 1.93739663E-02 -7.95514301E-02 -2.00210119E-01 2.42539921E-01 -1.86133216E-01 1.79210973E-01 -1.45580795E-01 1.77181574E-01 2.38226683E-02 -9.36289200E-02 -3.57432522E-02 -3.48057245E-01 -2.58532973E-01 2.92023599E-01 -1.17977209E-02 -1.11718688E-02 -3.55848787E-07 1.20328898E-06 3.55476862E-04 4.13180105E-01 2.38254920E-01 6.93580595E-05 -7.58389457E-05 -2.38232757E-02 9.36315086E-02 3.50231147E-02 -3.98186127E-01 -1.71715841E-01 1.14696363E-02 -2.92019125E-01 1.14891574E-02 -4.08375106E-02 2.20022014E-01 3.73869518E-01 -7.55792841E-02 5.69450917E-01 -3.65553800E-01 2.89408830E-01 2.87168542E-01 7.12738796E-02 -3.77895386E-01 4.31426276E-01 -3.06316572E-01 5.30454447E-01 -2.70575486E-01 -2.70052743E-01 -4.08436934E-02 2.20056169E-01 3.73532351E-01 -4.55557681E-01 3.50363388E-01 2.88130264E-01 -3.65522670E-01 2.88428995E-01 -6.26348281E-02 3.44712758E-01 9.40672857E-02 5.15055934E-01 4.47350344E-01 3.36435640E-01 -9.85590322E-02 -9.54484347E-02 3.14384401E-06 -1.64431492E-05 1.75874888E-03 8.30364659E-01 4.78038578E-01 1.02942940E-03 -1.05775220E-03 6.26303013E-02 -3.44688158E-01 -9.08530320E-02 6.46020121E-01 2.20485060E-01 9.79849878E-02 -3.36481029E-01 9.60828931E-02 -7.46558159E-05 3.88696283E-04 -4.31138625E-01 -1.49997638E-01 2.63931473E-01 2.23512991E-03 4.59463610E-01 -4.61215543E-01 -2.38809549E-05 1.18621608E-04 -5.50527508E-01 -1.91586910E-01 3.36983280E-01 -6.18720453E-01 6.19005507E-01 1.65078231E-04 -9.11541950E-04 -4.31424194E-01 -1.50030046E-01 2.63432588E-01 -4.60234930E-01 -3.51807505E-04 4.60438705E-01 -6.04683759E-02 4.03326603E-01 -2.77467561E-02 -5.25128057E-01 -3.47523312E-01 -6.33408589E-01 -1.62337763E-01 -1.63172924E-01 -1.60048762E-01 9.89061895E-01 2.89490266E-02 -2.06565659E-02 3.57709731E-02 -4.65944888E-01 -4.65644967E-01 -6.04689719E-02 4.03329872E-01 -2.71707470E-02 5.63723060E-01 2.80669882E-01 -1.63102870E-01 -6.33409108E-01 -1.62407285E-01 3.77651146E-04 -2.40912819E-03 6.43844186E-01 2.24256606E-01 -3.92110424E-01 -1.94853530E-03 -6.33897037E-01 6.38944923E-01 8.82476450E-05 -6.73959325E-04 -1.21419063E-03 8.43967590E-04 -1.50333732E-03 1.21748827E-03 1.21806573E-03 1.81262654E-04 -1.17650930E-03 -6.42524123E-01 -2.25412959E-01 3.93628724E-01 -6.35504750E-01 -6.19700854E-04 6.37360313E-01 -1.24750922E-01 7.90676235E-01 -2.12831529E-01 5.00675117E-01 -6.52599953E-02 1.44277603E-01 -5.07281935E-01 -5.02011385E-01 4.02015350E-02 -2.03241324E-01 4.07875632E-01 -2.89484589E-01 5.01418072E-01 -2.22964174E-01 -2.22895801E-01 -1.24754638E-01 7.90700828E-01 -2.17010505E-01 -1.95261658E-01 -4.63737883E-01 -5.06396642E-01 1.44303799E-01 -5.02977248E-01 -4.55281454E-02 3.00957022E-01 -4.43652235E-01 4.24645819E-01 -4.84873992E-01 3.76553391E-01 -5.44713541E-01 -5.40655662E-01 2.73955572E-06 -1.56501328E-05 -1.27941954E-03 -3.11821577E-01 -1.78963722E-01 -7.39750370E-04 7.36020062E-04 4.55188067E-02 -3.00898156E-01 4.45247526E-01 -2.07044245E-01 6.09181288E-01 5.42861031E-01 -3.76553457E-01 5.42444095E-01 1.61508294E-01 -1.04294206E+00 -8.64663111E-02 3.57270512E-01 6.32499268E-02 7.41212929E-01 3.73346906E-01 3.74451206E-01 3.11658441E-06 -1.98306742E-05 -9.53781007E-04 -3.21324843E-01 -1.84755399E-01 -4.66330937E-04 4.91611037E-04 -1.61511685E-01 1.04296335E+00 8.79780360E-02 2.33940087E-01 2.76871397E-01 -3.73265683E-01 -7.41230758E-01 -3.74542351E-01 1.13539677E-01 -7.16910980E-01 -1.06970769E-01 2.09745447E-01 -5.52985841E-02 5.17989601E-01 2.09403833E-01 2.10845835E-01 -1.83708623E-01 1.16386106E+00 2.44596906E-01 -1.73143420E-01 2.99871217E-01 -7.15912916E-01 -7.16617588E-01 1.13534751E-01 -7.16879189E-01 -1.08071844E-01 -5.73646557E-02 -2.08599216E-01 2.09582024E-01 5.17959080E-01 2.10655621E-01 -2.59303409E-06 5.92586930E-06 -5.03018194E-01 -1.75262128E-01 3.06342946E-01 2.13318848E-03 4.00353347E-01 -4.02664877E-01 7.37281200E-05 -4.71278873E-04 7.57443719E-01 2.65640406E-01 -4.63216476E-01 6.24706844E-01 -6.24088381E-01 -1.13567349E-04 7.52004271E-04 -5.01735305E-01 -1.76240553E-01 3.07869085E-01 -4.01267854E-01 -1.40563535E-03 4.01747101E-01 Total SCF Density R N= 276 2.06300777E+00 -1.95748409E-01 8.27276703E-01 2.95768538E-04 6.36934372E-03 6.67963921E-01 -1.77852236E-04 1.12435955E-02 -1.24411069E-03 6.67619636E-01 3.85381005E-04 1.68718904E-02 -3.60442970E-03 -3.25975436E-03 6.61951444E-01 -9.99655989E-02 2.21037322E-01 2.00862800E-01 -5.60497516E-01 4.44623242E-03 6.01538809E-01 -1.00972274E-01 2.24350421E-01 2.02968220E-01 2.86650448E-01 -4.79133666E-01 -1.20816507E-01 6.01190668E-01 -1.00970882E-01 2.24345575E-01 -5.94001436E-01 4.91608590E-03 8.88551092E-03 -1.20816386E-01 -1.21706422E-01 6.01191081E-01 1.55941529E-02 -3.85684037E-02 -3.13851264E-02 -4.70223107E-02 -7.83892909E-02 1.93457091E-02 1.75542760E-02 1.75579041E-02 2.06265093E+00 -3.76910188E-02 3.18279456E-02 8.85355931E-02 1.31631273E-01 2.20544219E-01 -6.95657472E-02 -6.95600241E-02 -6.95605021E-02 -1.99321615E-01 8.44507435E-01 3.31595960E-02 -9.74714340E-02 -6.25450860E-02 -9.00241935E-02 -1.54680506E-01 6.11579869E-04 -3.38582505E-03 9.45452076E-02 -1.94431166E-03 -7.13630554E-03 6.60010685E-01 4.38518559E-02 -1.18515101E-01 -9.11133795E-02 -1.17761766E-01 -2.16950856E-01 9.26797093E-02 -7.38245145E-04 3.38810423E-02 1.37959779E-03 5.06226589E-03 3.25692566E-03 6.45962594E-01 7.94762607E-02 -2.27653246E-01 -1.55232964E-01 -2.15295102E-01 -3.77485438E-01 5.45407485E-02 1.13985930E-01 5.40010391E-02 -2.38932525E-03 -8.76891737E-03 -5.67943362E-03 -5.39558691E-03 6.52224711E-01 2.01550323E-02 -7.91270742E-02 -3.31844284E-03 -3.74891362E-03 -1.15618026E-01 -4.35931184E-02 1.20649872E-01 -4.96979108E-02 -1.02606410E-01 2.26293478E-01 -2.08524052E-01 -2.77177265E-01 4.81178383E-01 6.10474797E-01 2.01529761E-02 -7.91162802E-02 -9.15527706E-02 -3.46872990E-02 -6.17388709E-02 -4.39410591E-02 -4.93597024E-02 1.20646980E-01 -1.02605923E-01 2.26291541E-01 5.93087275E-01 4.33722252E-03 -8.61201398E-03 -1.31667785E-01 6.10479822E-01 -3.88304599E-03 1.42229618E-02 -2.83314211E-03 1.88191719E-02 6.16336951E-03 -2.06733687E-02 1.01427168E-02 1.00780524E-02 1.55941259E-02 -3.76908486E-02 3.30172284E-02 -9.08044817E-02 1.84697062E-03 2.01543225E-02 2.01535690E-02 2.06300779E+00 1.42229578E-02 -4.49029994E-02 1.55072613E-02 -8.08047451E-02 -2.10191297E-02 8.36082553E-02 -3.82048300E-02 -3.79326666E-02 -3.85683237E-02 3.18274363E-02 -9.70786794E-02 2.56549432E-01 -1.14256450E-02 -7.91221975E-02 -7.91207712E-02 -1.95748497E-01 8.27277007E-01 -2.87267917E-03 1.56567456E-02 -2.43386531E-02 -2.09999812E-02 1.19514415E-02 2.30891138E-02 -1.88944770E-02 2.22532662E-03 -3.12363064E-02 8.81171270E-02 -6.19675986E-02 1.79302998E-01 1.08555805E-03 -3.22023524E-03 -9.14329220E-02 2.96063282E-04 6.33404561E-03 6.67979913E-01 -1.47609504E-02 5.86571652E-02 3.93134323E-04 7.01051365E-02 6.33795295E-02 -9.84917278E-02 3.43160519E-02 4.14259007E-02 9.14506437E-02 -2.56959459E-01 1.78281862E-01 -5.00279825E-01 4.03840285E-03 1.01929912E-01 7.09611548E-02 -2.44533747E-04 -2.02463706E-02 3.72775130E-03 6.60533197E-01 -1.31922485E-02 5.93789485E-02 2.42030935E-02 2.84663494E-02 1.68908500E-02 -1.87440377E-02 1.45029363E-02 1.62917392E-03 1.43821547E-03 -3.47162621E-03 5.15273692E-04 5.72993961E-03 4.45360165E-03 -5.47096778E-02 -8.12652113E-04 3.46763868E-04 -1.28085466E-03 -7.26761576E-04 8.37377146E-04 6.69022339E-01 1.01112245E-02 -3.80754240E-02 2.02509960E-03 -2.22472586E-02 -3.51594773E-02 6.91154256E-03 -3.25647443E-03 1.16634908E-02 1.75559095E-02 -6.95612400E-02 9.44491109E-02 -6.38659367E-02 -2.18650628E-03 -4.94968221E-02 1.20654872E-01 -1.00970678E-01 2.24344376E-01 -5.94014866E-01 -9.19939085E-03 -5.37270590E-04 6.01190217E-01 -2.06733958E-02 8.36083061E-02 2.33348998E-02 6.55645130E-02 7.57749677E-02 -5.12870095E-02 6.96929600E-03 6.84503876E-03 1.93455732E-02 -6.95651540E-02 5.44461790E-04 -9.35957413E-02 -5.29533876E-02 -4.37946966E-02 -4.37397544E-02 -9.99657353E-02 2.21037524E-01 2.00704777E-01 2.76335604E-01 4.87728678E-01 -1.20816147E-01 6.01538752E-01 1.01096333E-02 -3.80624134E-02 -1.89400584E-02 -2.96808648E-02 -2.22191878E-02 6.90295612E-03 1.16592161E-02 -3.23598726E-03 1.75563596E-02 -6.95597031E-02 -3.61961530E-03 -9.83041613E-02 5.76768437E-02 1.20640884E-01 -4.95596520E-02 -1.00972419E-01 2.24351655E-01 2.04002370E-01 2.71029438E-01 -4.87711086E-01 -1.21706915E-01 -1.20816266E-01 6.01191853E-01 Grdnt Energy R -1.177266855882589E+02 Grdnt NVar I 33 Grdnt IGetFC I 7 Internal Forces R N= 33 9.44446832E-03 4.83256604E-03 1.82167947E-02 6.48799157E-03 -2.47227886E-02 -3.66802082E-03 6.74014126E-03 9.60172664E-03 -2.21253445E-02 -2.48551480E-02 -1.59411654E-03 -2.80727674E-03 -1.68532453E-02 1.19459148E-02 -2.07352987E-02 -6.18151500E-03 -1.34023837E-02 2.32676929E-02 2.73739394E-02 -1.62799806E-03 2.76965871E-03 9.39630360E-03 -1.81906990E-02 4.98429983E-03 -2.48535694E-02 3.24174946E-03 -8.95646394E-05 6.50001304E-03 1.55362132E-02 1.95630431E-02 6.80062053E-03 1.43798158E-02 -1.93759837E-02 Internal Force Constants R N= 561 6.92960112E-01 -1.61159479E-02 6.88814133E-01 -2.00573217E-02 -3.25497551E-02 6.48021146E-01 -1.10883027E-01 8.67615008E-02 2.61570618E-03 9.52672874E-02 9.24216577E-02 -3.41627401E-01 9.24756094E-04 -9.79424421E-02 3.37674494E-01 5.88348688E-03 -8.31828036E-03 -7.70058303E-02 -8.28555118E-04 -2.92927165E-04 5.96259936E-02 -1.10886225E-01 -4.11172298E-02 7.64492626E-02 9.03172384E-03 3.19307334E-03 -1.58734797E-02 9.52708591E-02 -4.11172234E-02 -1.39958146E-01 1.08112717E-01 -1.53439383E-02 -5.42469204E-03 2.84230310E-02 4.82555329E-02 1.29389942E-01 8.29851585E-02 1.17355641E-01 -2.78671899E-01 -5.17149468E-03 -1.82832891E-03 9.92945839E-03 -8.52389478E-02 -1.20542889E-01 2.67906968E-01 -3.72301108E-01 3.59791492E-06 3.41739471E-08 4.56473775E-07 1.61381622E-07 -1.20666038E-10 -2.28333777E-07 4.44333761E-08 -6.75650890E-08 3.72301039E-01 -5.65657010E-03 -8.02093115E-02 2.77436444E-03 3.70581897E-02 1.31015429E-02 -9.79610473E-06 -1.85369606E-02 3.60726195E-03 -5.48517794E-03 -3.83895593E-06 6.06407317E-02 -9.80364459E-03 2.77448543E-03 -7.70058580E-02 -9.23589571E-06 -3.26525621E-06 4.34509421E-04 3.20885163E-02 -5.49210439E-03 9.92946800E-03 -1.08249899E-08 -8.78811779E-04 5.96260050E-02 -1.12621723E-01 -2.63391704E-02 -5.52448495E-02 6.71629457E-03 2.37447707E-03 1.07372647E-02 6.45113606E-03 8.29944402E-03 7.42535151E-03 -1.60150635E-07 -1.30016069E-02 -2.21943416E-02 6.81024824E-01 -2.74170961E-02 -1.38211098E-01 -7.36639273E-02 -1.04866974E-02 -3.70746431E-03 -1.98305715E-02 8.15897213E-03 1.24185941E-02 1.05007546E-02 3.46170229E-08 2.81033494E-03 3.62824017E-03 3.65493185E-03 6.06113920E-01 -5.58643791E-02 -7.18997278E-02 -2.20871450E-01 3.31247787E-03 1.17109258E-03 7.06553311E-03 -7.34425082E-03 -1.05581031E-02 -9.09399546E-03 4.53963829E-08 3.68544231E-03 6.96621146E-03 -6.52141335E-03 -4.01006286E-02 6.52571892E-01 6.60978856E-03 8.21433600E-03 -7.44098559E-03 -4.33943007E-04 -1.53416100E-04 2.65733518E-04 4.33937406E-04 -3.06848221E-04 -7.12201718E-13 5.66942236E-09 4.60264182E-04 -2.65733465E-04 -1.10037216E-01 -4.08586741E-02 7.09406161E-02 9.69029065E-02 8.24193999E-03 1.23548473E-02 -1.04978228E-02 3.07883635E-04 1.08849102E-04 -1.88538587E-04 -3.07879661E-04 2.17709571E-04 5.05308877E-13 -4.02246916E-09 -3.26558574E-04 1.88538549E-04 -4.65161339E-02 -1.41479809E-01 1.16220239E-01 4.88460728E-02 1.29218080E-01 7.45835527E-03 1.04856048E-02 -9.09872272E-03 -5.95503200E-07 -2.10534049E-07 3.64668073E-07 5.95495513E-07 -4.21090085E-07 -9.77359688E-16 7.78019026E-12 6.31623944E-07 -3.64668000E-07 8.07542310E-02 1.16209753E-01 -2.76260498E-01 -8.47982225E-02 -1.19997658E-01 2.68401735E-01 -1.50081360E-07 1.24840438E-06 -6.59488320E-07 -9.78313647E-07 -3.45872757E-07 5.99089565E-07 9.78301020E-07 -6.91781635E-07 -1.60564095E-15 1.27815708E-11 1.03765408E-06 -5.99089445E-07 -3.72282049E-01 4.69831158E-04 -2.63525759E-04 -5.88853488E-05 1.08297040E-05 -1.79094092E-05 3.72299990E-01 -1.28734202E-02 2.87077441E-03 3.59821498E-03 -4.60614079E-04 -1.62845384E-04 2.82066072E-04 4.60608133E-04 -3.25707774E-04 -7.55975169E-13 6.01787726E-09 4.88553010E-04 -2.82066016E-04 6.12729589E-03 -7.61401170E-02 2.78230470E-03 -1.85070447E-02 3.61025339E-03 -5.50973099E-03 -4.96364085E-04 6.06014419E-02 -2.22837517E-02 3.64107570E-03 6.99530304E-03 2.66332563E-04 9.41591463E-05 -1.63093973E-04 -2.66329125E-04 1.88328126E-04 4.37113874E-13 -3.47960852E-09 -2.82487187E-04 1.63093940E-04 -1.00771370E-02 2.79278252E-03 -7.93553561E-02 3.21038197E-02 -5.54402701E-03 9.97158387E-03 2.82779278E-04 -8.81530421E-04 6.16212898E-02 7.12233278E-03 -1.14083349E-02 3.67881332E-03 3.02185594E-04 1.06834618E-04 -1.85049280E-04 -3.02181694E-04 2.13680393E-04 4.95957063E-13 -3.94802483E-09 -3.20514914E-04 1.85049243E-04 -1.12433251E-01 6.18417603E-02 -4.25507570E-03 6.58340634E-03 -1.05827086E-02 -3.39645439E-03 4.10948141E-05 2.57495330E-02 -2.57101181E-05 6.93048744E-01 2.51666009E-03 -4.03379859E-03 1.30145302E-03 1.06117777E-04 3.75168519E-05 -6.49833038E-05 -1.06116407E-04 7.50376217E-05 1.74164031E-13 -1.38641824E-09 -1.12554440E-04 6.49832908E-05 6.07638255E-02 -2.63435458E-01 -1.31338458E-03 2.30531000E-03 -3.70337207E-03 -1.18796888E-03 1.44548191E-05 9.05764751E-03 -8.30080204E-06 2.53336357E-02 6.29952666E-01 1.16820965E-02 -2.14890433E-02 7.63731066E-03 -1.84635416E-04 -6.52759578E-05 1.13065121E-04 1.84633033E-04 -1.30558733E-04 -3.03029795E-13 2.41224340E-09 1.95834631E-04 -1.13065098E-04 -4.87461126E-03 4.50832443E-04 -9.58355592E-02 -1.08052278E-02 1.98192687E-02 6.98590242E-03 -6.84622080E-07 1.07416745E-05 7.67179553E-04 3.91048476E-03 1.45847398E-03 7.06794006E-01 -4.68347200E-07 -1.64468343E-07 2.86160167E-07 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 4.08502045E-05 1.43686454E-05 -8.18855731E-07 6.73316445E-07 2.37245062E-07 4.12781410E-07 7.53462649E-10 -5.33578216E-10 -8.24637872E-07 -3.72281762E-01 4.73391993E-04 -3.67828713E-04 3.72299746E-01 1.93673986E-07 6.80120208E-08 -1.18334817E-07 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 2.57362273E-02 9.05298400E-03 2.81877552E-05 -2.78434204E-07 -9.81071240E-08 -1.70696059E-07 -3.11576785E-10 2.20648741E-10 3.41009627E-07 1.17936799E-02 -7.54228508E-02 1.15801114E-05 -4.99385809E-04 5.91193929E-02 3.70098237E-04 1.29966494E-04 -2.26130045E-04 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 1.48162063E-04 5.27780006E-05 6.82146011E-04 -5.32069433E-04 -1.87476255E-04 -3.26188930E-04 -5.95402722E-07 4.21645218E-07 6.51646946E-04 -3.73753725E-04 -2.74544889E-06 -8.18116731E-02 3.94013490E-04 4.24081653E-07 6.11486388E-02 3.02588196E-04 1.06259158E-04 -1.84881406E-04 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 6.68551077E-03 2.36205683E-03 1.07041740E-02 -4.35014042E-04 -1.53278498E-04 -2.66688436E-04 -4.86794633E-07 3.44732433E-07 5.32779284E-04 -1.10848862E-01 -4.56010584E-02 -7.37972362E-02 1.10766665E-05 -1.85389453E-02 -3.20919014E-02 9.52145487E-02 1.06259312E-04 3.73148231E-05 -6.49244459E-05 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 -1.04760753E-02 -3.70428548E-03 -1.98553521E-02 -1.52763040E-04 -5.38265138E-05 -9.36524625E-05 -1.70946731E-07 1.21059022E-07 1.87095072E-04 -5.12512036E-02 -1.46329104E-01 -1.21066302E-01 -1.21676463E-06 3.63101693E-03 5.53313623E-03 4.96357597E-02 1.28850935E-01 -1.84722233E-04 -6.48684553E-05 1.12865295E-04 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 3.31925750E-03 1.17444893E-03 7.09313827E-03 2.65564771E-04 9.35725408E-05 1.62806362E-04 2.97175477E-07 -2.10450195E-07 -3.25247912E-04 -7.70474155E-02 -1.11810961E-01 -2.72338316E-01 -3.81504882E-06 5.46502604E-03 9.89442872E-03 8.43556051E-02 1.20252150E-01 2.68502291E-01 -3.02119967E-04 -1.06094731E-04 1.84595317E-04 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 6.45578389E-03 2.26051192E-03 -1.07078497E-02 4.34340895E-04 1.53041312E-04 2.66275758E-04 4.86041360E-07 -3.44198989E-07 -5.31954854E-04 -1.11231702E-01 -4.58062196E-02 7.42530073E-02 -7.01163086E-05 -1.84914910E-02 3.20860462E-02 9.07063878E-03 1.21394107E-02 -1.07047717E-02 9.56426890E-02 -1.06453028E-04 -3.73828497E-05 6.50428061E-05 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 -1.06232151E-02 -3.71760059E-03 1.98399298E-02 1.53041534E-04 5.39246420E-05 9.38231952E-05 1.71258374E-07 -1.21279718E-07 -1.87436154E-04 -5.14763619E-02 -1.46085730E-01 1.20804449E-01 1.27696920E-05 3.61948679E-03 -5.52650475E-03 1.21888619E-02 1.75678285E-02 -1.51091580E-02 4.98511856E-02 1.28599595E-01 -1.85376077E-04 -6.50980644E-05 1.13264794E-04 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 -3.47191396E-03 -1.21446209E-03 7.03793827E-03 2.66504767E-04 9.39037512E-05 1.63382633E-04 2.98227363E-07 -2.11195106E-07 -3.26399163E-04 7.75091114E-02 1.11563433E-01 -2.72198850E-01 -2.14251759E-05 -5.50526996E-03 9.98713168E-03 1.07481491E-02 1.51078500E-02 -1.31019654E-02 -8.48453482E-02 -1.19980146E-01 2.68325497E-01 Mulliken Charges R N= 11 -2.39976937E-01 7.81329870E-02 7.80948835E-02 7.80932232E-02 -1.38952133E-01 7.51338077E-02 7.51310205E-02 -2.39977439E-01 7.80948267E-02 7.81327567E-02 7.80930034E-02 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 2 2 2 2 1 1 1 1 1 1 1 Atom Modifiers I N= 11 1 0 0 0 0 0 0 0 0 0 0 Force Field I 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 Cartesian Gradient R N= 33 -9.44446832E-03 -4.83256604E-03 -1.82167947E-02 -6.48799157E-03 2.47227886E-02 3.66802082E-03 -6.74014126E-03 -9.60172664E-03 2.21253445E-02 2.48551480E-02 1.59411654E-03 2.80727674E-03 1.68532453E-02 -1.19459148E-02 2.07352987E-02 6.18151500E-03 1.34023837E-02 -2.32676929E-02 -2.73739394E-02 1.62799806E-03 -2.76965871E-03 -9.39630360E-03 1.81906990E-02 -4.98429983E-03 2.48535694E-02 -3.24174946E-03 8.95646394E-05 -6.50001304E-03 -1.55362132E-02 -1.95630431E-02 -6.80062053E-03 -1.43798158E-02 1.93759837E-02 Cartesian Force Constants R N= 561 6.92960112E-01 -1.61159479E-02 6.88814133E-01 -2.00573217E-02 -3.25497551E-02 6.48021146E-01 -1.10883027E-01 8.67615008E-02 2.61570618E-03 9.52672874E-02 9.24216577E-02 -3.41627401E-01 9.24756094E-04 -9.79424421E-02 3.37674494E-01 5.88348688E-03 -8.31828036E-03 -7.70058303E-02 -8.28555118E-04 -2.92927165E-04 5.96259936E-02 -1.10886225E-01 -4.11172298E-02 7.64492626E-02 9.03172384E-03 3.19307334E-03 -1.58734797E-02 9.52708591E-02 -4.11172234E-02 -1.39958146E-01 1.08112717E-01 -1.53439383E-02 -5.42469204E-03 2.84230310E-02 4.82555329E-02 1.29389942E-01 8.29851585E-02 1.17355641E-01 -2.78671899E-01 -5.17149468E-03 -1.82832891E-03 9.92945839E-03 -8.52389478E-02 -1.20542889E-01 2.67906968E-01 -3.72301108E-01 3.59791492E-06 3.41739471E-08 4.56473775E-07 1.61381622E-07 -1.20666038E-10 -2.28333777E-07 4.44333761E-08 -6.75650890E-08 3.72301039E-01 -5.65657010E-03 -8.02093115E-02 2.77436444E-03 3.70581897E-02 1.31015429E-02 -9.79610473E-06 -1.85369606E-02 3.60726195E-03 -5.48517794E-03 -3.83895593E-06 6.06407317E-02 -9.80364459E-03 2.77448543E-03 -7.70058580E-02 -9.23589571E-06 -3.26525621E-06 4.34509421E-04 3.20885163E-02 -5.49210439E-03 9.92946800E-03 -1.08249899E-08 -8.78811779E-04 5.96260050E-02 -1.12621723E-01 -2.63391704E-02 -5.52448495E-02 6.71629457E-03 2.37447707E-03 1.07372647E-02 6.45113606E-03 8.29944402E-03 7.42535151E-03 -1.60150635E-07 -1.30016069E-02 -2.21943416E-02 6.81024824E-01 -2.74170961E-02 -1.38211098E-01 -7.36639273E-02 -1.04866974E-02 -3.70746431E-03 -1.98305715E-02 8.15897213E-03 1.24185941E-02 1.05007546E-02 3.46170229E-08 2.81033494E-03 3.62824017E-03 3.65493185E-03 6.06113920E-01 -5.58643791E-02 -7.18997278E-02 -2.20871450E-01 3.31247787E-03 1.17109258E-03 7.06553311E-03 -7.34425082E-03 -1.05581031E-02 -9.09399546E-03 4.53963829E-08 3.68544231E-03 6.96621146E-03 -6.52141335E-03 -4.01006286E-02 6.52571892E-01 6.60978856E-03 8.21433600E-03 -7.44098559E-03 -4.33943007E-04 -1.53416100E-04 2.65733518E-04 4.33937406E-04 -3.06848221E-04 -7.12201718E-13 5.66942236E-09 4.60264182E-04 -2.65733465E-04 -1.10037216E-01 -4.08586741E-02 7.09406161E-02 9.69029065E-02 8.24193999E-03 1.23548473E-02 -1.04978228E-02 3.07883635E-04 1.08849102E-04 -1.88538587E-04 -3.07879661E-04 2.17709571E-04 5.05308877E-13 -4.02246916E-09 -3.26558574E-04 1.88538549E-04 -4.65161339E-02 -1.41479809E-01 1.16220239E-01 4.88460728E-02 1.29218080E-01 7.45835527E-03 1.04856048E-02 -9.09872272E-03 -5.95503200E-07 -2.10534049E-07 3.64668073E-07 5.95495513E-07 -4.21090085E-07 -9.77359688E-16 7.78019026E-12 6.31623944E-07 -3.64668000E-07 8.07542310E-02 1.16209753E-01 -2.76260498E-01 -8.47982225E-02 -1.19997658E-01 2.68401735E-01 -1.50081360E-07 1.24840438E-06 -6.59488320E-07 -9.78313647E-07 -3.45872757E-07 5.99089565E-07 9.78301020E-07 -6.91781635E-07 -1.60564095E-15 1.27815708E-11 1.03765408E-06 -5.99089445E-07 -3.72282049E-01 4.69831158E-04 -2.63525759E-04 -5.88853488E-05 1.08297040E-05 -1.79094092E-05 3.72299990E-01 -1.28734202E-02 2.87077441E-03 3.59821498E-03 -4.60614079E-04 -1.62845384E-04 2.82066072E-04 4.60608133E-04 -3.25707774E-04 -7.55975169E-13 6.01787726E-09 4.88553010E-04 -2.82066016E-04 6.12729589E-03 -7.61401170E-02 2.78230470E-03 -1.85070447E-02 3.61025339E-03 -5.50973099E-03 -4.96364085E-04 6.06014419E-02 -2.22837517E-02 3.64107570E-03 6.99530304E-03 2.66332563E-04 9.41591463E-05 -1.63093973E-04 -2.66329125E-04 1.88328126E-04 4.37113874E-13 -3.47960852E-09 -2.82487187E-04 1.63093940E-04 -1.00771370E-02 2.79278252E-03 -7.93553561E-02 3.21038197E-02 -5.54402701E-03 9.97158387E-03 2.82779278E-04 -8.81530421E-04 6.16212898E-02 7.12233278E-03 -1.14083349E-02 3.67881332E-03 3.02185594E-04 1.06834618E-04 -1.85049280E-04 -3.02181694E-04 2.13680393E-04 4.95957063E-13 -3.94802483E-09 -3.20514914E-04 1.85049243E-04 -1.12433251E-01 6.18417603E-02 -4.25507570E-03 6.58340634E-03 -1.05827086E-02 -3.39645439E-03 4.10948141E-05 2.57495330E-02 -2.57101181E-05 6.93048744E-01 2.51666009E-03 -4.03379859E-03 1.30145302E-03 1.06117777E-04 3.75168519E-05 -6.49833038E-05 -1.06116407E-04 7.50376217E-05 1.74164031E-13 -1.38641824E-09 -1.12554440E-04 6.49832908E-05 6.07638255E-02 -2.63435458E-01 -1.31338458E-03 2.30531000E-03 -3.70337207E-03 -1.18796888E-03 1.44548191E-05 9.05764751E-03 -8.30080204E-06 2.53336357E-02 6.29952666E-01 1.16820965E-02 -2.14890433E-02 7.63731066E-03 -1.84635416E-04 -6.52759578E-05 1.13065121E-04 1.84633033E-04 -1.30558733E-04 -3.03029795E-13 2.41224340E-09 1.95834631E-04 -1.13065098E-04 -4.87461126E-03 4.50832443E-04 -9.58355592E-02 -1.08052278E-02 1.98192687E-02 6.98590242E-03 -6.84622080E-07 1.07416745E-05 7.67179553E-04 3.91048476E-03 1.45847398E-03 7.06794006E-01 -4.68347200E-07 -1.64468343E-07 2.86160167E-07 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 4.08502045E-05 1.43686454E-05 -8.18855731E-07 6.73316445E-07 2.37245062E-07 4.12781410E-07 7.53462649E-10 -5.33578216E-10 -8.24637872E-07 -3.72281762E-01 4.73391993E-04 -3.67828713E-04 3.72299746E-01 1.93673986E-07 6.80120208E-08 -1.18334817E-07 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 2.57362273E-02 9.05298400E-03 2.81877552E-05 -2.78434204E-07 -9.81071240E-08 -1.70696059E-07 -3.11576785E-10 2.20648741E-10 3.41009627E-07 1.17936799E-02 -7.54228508E-02 1.15801114E-05 -4.99385809E-04 5.91193929E-02 3.70098237E-04 1.29966494E-04 -2.26130045E-04 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 1.48162063E-04 5.27780006E-05 6.82146011E-04 -5.32069433E-04 -1.87476255E-04 -3.26188930E-04 -5.95402722E-07 4.21645218E-07 6.51646946E-04 -3.73753725E-04 -2.74544889E-06 -8.18116731E-02 3.94013490E-04 4.24081653E-07 6.11486388E-02 3.02588196E-04 1.06259158E-04 -1.84881406E-04 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 6.68551077E-03 2.36205683E-03 1.07041740E-02 -4.35014042E-04 -1.53278498E-04 -2.66688436E-04 -4.86794633E-07 3.44732433E-07 5.32779284E-04 -1.10848862E-01 -4.56010584E-02 -7.37972362E-02 1.10766665E-05 -1.85389453E-02 -3.20919014E-02 9.52145487E-02 1.06259312E-04 3.73148231E-05 -6.49244459E-05 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 -1.04760753E-02 -3.70428548E-03 -1.98553521E-02 -1.52763040E-04 -5.38265138E-05 -9.36524625E-05 -1.70946731E-07 1.21059022E-07 1.87095072E-04 -5.12512036E-02 -1.46329104E-01 -1.21066302E-01 -1.21676463E-06 3.63101693E-03 5.53313623E-03 4.96357597E-02 1.28850935E-01 -1.84722233E-04 -6.48684553E-05 1.12865295E-04 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 3.31925750E-03 1.17444893E-03 7.09313827E-03 2.65564771E-04 9.35725408E-05 1.62806362E-04 2.97175477E-07 -2.10450195E-07 -3.25247912E-04 -7.70474155E-02 -1.11810961E-01 -2.72338316E-01 -3.81504882E-06 5.46502604E-03 9.89442872E-03 8.43556051E-02 1.20252150E-01 2.68502291E-01 -3.02119967E-04 -1.06094731E-04 1.84595317E-04 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 6.45578389E-03 2.26051192E-03 -1.07078497E-02 4.34340895E-04 1.53041312E-04 2.66275758E-04 4.86041360E-07 -3.44198989E-07 -5.31954854E-04 -1.11231702E-01 -4.58062196E-02 7.42530073E-02 -7.01163086E-05 -1.84914910E-02 3.20860462E-02 9.07063878E-03 1.21394107E-02 -1.07047717E-02 9.56426890E-02 -1.06453028E-04 -3.73828497E-05 6.50428061E-05 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 -1.06232151E-02 -3.71760059E-03 1.98399298E-02 1.53041534E-04 5.39246420E-05 9.38231952E-05 1.71258374E-07 -1.21279718E-07 -1.87436154E-04 -5.14763619E-02 -1.46085730E-01 1.20804449E-01 1.27696920E-05 3.61948679E-03 -5.52650475E-03 1.21888619E-02 1.75678285E-02 -1.51091580E-02 4.98511856E-02 1.28599595E-01 -1.85376077E-04 -6.50980644E-05 1.13264794E-04 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 -3.47191396E-03 -1.21446209E-03 7.03793827E-03 2.66504767E-04 9.39037512E-05 1.63382633E-04 2.98227363E-07 -2.11195106E-07 -3.26399163E-04 7.75091114E-02 1.11563433E-01 -2.72198850E-01 -2.14251759E-05 -5.50526996E-03 9.98713168E-03 1.07481491E-02 1.51078500E-02 -1.31019654E-02 -8.48453482E-02 -1.19980146E-01 2.68325497E-01 Dipole Moment R N= 3 4.62871432E-03 -3.30050130E-03 5.71484730E-03 Quadrupole Moment R N= 6 1.43817537E-01 -1.84506094E-01 4.06885568E-02 8.94809639E-02 -1.31046071E-01 -1.58725041E-01 QEq coupling tensors R N= 66 9.17374489E-04 2.73152193E-04 1.33406744E-03 -2.93908405E-03 -4.23173678E-04 -2.25144193E-03 1.16332973E-01 1.64250107E-01 -2.89435725E-01 -1.26829833E-03 -1.31196511E-05 1.73102752E-01 1.16022998E-01 -8.36419548E-02 5.67096741E-02 1.41654417E-01 1.99876115E-01 -1.72732672E-01 -3.46922511E-01 5.46487328E-04 1.74100766E-01 1.25102412E-03 -1.53420778E-03 1.72821745E-01 5.35742483E-03 3.54267184E-03 -4.16497778E-03 -6.16095085E-03 -2.55558538E-03 -1.19244705E-03 1.16402286E-01 -8.29806323E-02 5.79872024E-02 1.44044207E-01 2.00339987E-01 -1.74389488E-01 -3.49152703E-01 4.31461613E-04 1.73980799E-01 2.17723141E-04 -1.02647417E-03 1.75171905E-01 9.33630491E-04 2.39646255E-03 -1.73108634E-03 -1.70545674E-03 1.35333135E-03 7.97455851E-04 -3.46924011E-01 -5.24367791E-04 1.71813919E-01 -4.98848272E-04 -2.12565953E-04 1.75110092E-01 1.16433517E-01 -8.09460270E-02 5.75055243E-02 -1.42793517E-01 -2.00284146E-01 -1.73939042E-01 1.15404599E-01 -8.11213425E-02 5.81966037E-02 1.43985990E-01 1.98836702E-01 -1.73601203E-01