Title Card Required SP 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 0 110 1 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 0 0 1 0 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 2.015765030660934E+00 SCF Energy R -1.177266205968928E+02 Total Energy R -1.177266205968928E+02 RMS Density R 5.669526730553860E-06 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 2.37615024E+00 -5.16982327E-01 2.36430701E-16 4.02710975E+00 6.50421289E-01 -3.69665184E-03 2.37430396E+00 -1.68700109E+00 -1.64911038E+00 2.37799934E+00 -1.68177324E+00 1.65280692E+00 1.35479582E-16 1.16321023E+00 -1.07229709E-16 4.21403150E-16 2.33061658E+00 1.65096171E+00 1.21492604E-16 2.33061646E+00 -1.65096179E+00 -2.37615040E+00 -5.16982370E-01 -1.41115412E-16 -2.37579420E+00 -1.68489100E+00 1.65060644E+00 -4.02711192E+00 6.50424036E-01 7.10535430E-04 -2.37650595E+00 -1.68388621E+00 -1.65131683E+00 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 2.37615024E+00 -5.16982327E-01 2.36430701E-16 4.02710975E+00 6.50421289E-01 -3.69665184E-03 2.37430396E+00 -1.68700109E+00 -1.64911038E+00 2.37799934E+00 -1.68177324E+00 1.65280692E+00 1.35479582E-16 1.16321023E+00 -1.07229709E-16 4.21403150E-16 2.33061658E+00 1.65096171E+00 1.21492604E-16 2.33061646E+00 -1.65096179E+00 -2.37615040E+00 -5.16982370E-01 -1.41115412E-16 -2.37579420E+00 -1.68489100E+00 1.65060644E+00 -4.02711192E+00 6.50424036E-01 7.10535430E-04 -2.37650595E+00 -1.68388621E+00 -1.65131683E+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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom Layers I N= 11 1 1 1 1 1 1 1 1 1 1 1 Atom Modifiers I N= 11 0 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 0 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 2.37615024E+00 -5.16982327E-01 2.36430701E-16 2.37615024E+00 -5.16982327E-01 2.36430701E-16 4.02710975E+00 6.50421289E-01 -3.69665184E-03 2.37430396E+00 -1.68700109E+00 -1.64911038E+00 2.37799934E+00 -1.68177324E+00 1.65280692E+00 1.35479582E-16 1.16321023E+00 -1.07229709E-16 1.35479582E-16 1.16321023E+00 -1.07229709E-16 4.21403150E-16 2.33061658E+00 1.65096171E+00 1.21492604E-16 2.33061646E+00 -1.65096179E+00 -2.37615040E+00 -5.16982370E-01 -1.41115412E-16 -2.37615040E+00 -5.16982370E-01 -1.41115412E-16 -2.37579420E+00 -1.68489100E+00 1.65060644E+00 -4.02711192E+00 6.50424036E-01 7.10535430E-04 -2.37650595E+00 -1.68388621E+00 -1.65131683E+00 Alpha Orbital Energies R N= 23 -1.00076780E+01 -9.99734825E+00 -9.99722018E+00 -7.48712899E-01 -6.51704587E-01 -5.60670892E-01 -4.35464242E-01 -4.07306193E-01 -3.68846899E-01 -3.56323522E-01 -3.05309082E-01 -3.03356732E-01 -2.92223433E-01 4.01579093E-01 4.07235030E-01 4.15226595E-01 4.61767058E-01 4.93071869E-01 5.16673203E-01 5.21756790E-01 5.38056631E-01 5.46067979E-01 5.64998597E-01 Alpha MO coefficients R N= 529 -4.70439597E-02 -9.73272819E-03 4.69399320E-03 -3.39412794E-03 3.38657026E-08 6.64618538E-04 5.95089357E-04 5.95135564E-04 9.87839894E-01 4.69143827E-02 4.33374739E-10 2.27700284E-04 1.26714473E-08 -9.69952345E-03 -9.69951733E-03 -4.70440362E-02 -9.73272934E-03 -4.69399330E-03 -3.39412768E-03 -1.71629112E-08 5.95142418E-04 6.64618601E-04 5.95082111E-04 -7.00090146E-01 -3.32043175E-02 -2.22292947E-04 3.42948657E-04 -4.63316104E-07 6.69517309E-03 6.87174729E-03 6.87263834E-03 4.93406487E-06 -5.14968571E-07 6.73248772E-03 3.36288797E-07 -6.15803375E-09 -4.50892311E-08 -1.51291795E-08 7.00189441E-01 3.32089825E-02 -2.22384741E-04 -3.42991712E-04 -1.51619253E-07 -6.87268261E-03 -6.69615891E-03 -6.87362881E-03 6.98664173E-01 3.28356424E-02 6.59554674E-04 -2.92030668E-04 -4.15121934E-07 -6.94218266E-03 -6.77139550E-03 -6.77049315E-03 6.86697098E-02 -7.29912480E-03 -4.78331130E-07 4.73410526E-03 3.71242133E-08 -4.10238891E-04 -4.10217196E-04 6.98564657E-01 3.28309216E-02 -6.59520923E-04 -2.91981866E-04 1.83657528E-07 -6.77046534E-03 -6.94123086E-03 -6.76946808E-03 -1.24953729E-01 3.31888850E-01 -4.94324787E-02 2.59338653E-02 2.22000336E-08 7.50945716E-02 8.01542098E-02 8.01369114E-02 -1.62262935E-01 4.31519090E-01 1.56153101E-08 -3.94584483E-02 1.14054174E-06 1.02214098E-01 1.02212904E-01 -1.24953723E-01 3.31888840E-01 4.94324968E-02 2.59338434E-02 -6.19795074E-07 8.01466017E-02 7.50945622E-02 8.01445394E-02 -1.60978078E-01 4.55745450E-01 3.70127471E-02 -2.29687328E-03 3.91851282E-06 1.47158293E-01 1.32409717E-01 1.32460509E-01 -6.09700750E-09 1.93853787E-08 1.52622699E-01 8.07630132E-09 5.72604162E-07 1.48401060E-07 -1.33375975E-07 1.60978087E-01 -4.55745484E-01 3.70126975E-02 2.29690310E-03 -1.12987444E-06 -1.32430222E-01 -1.47158303E-01 -1.32440021E-01 9.13678887E-02 -2.76236178E-01 -9.98145874E-02 1.22584399E-01 6.55154669E-06 -9.78729634E-02 -1.34519235E-01 -1.34408320E-01 -1.52588403E-01 4.65656445E-01 1.19196081E-08 1.64054580E-01 5.09474118E-06 2.08451292E-01 2.08445943E-01 9.13678820E-02 -2.76236158E-01 9.98145246E-02 1.22584376E-01 5.43885863E-06 -1.34469231E-01 -9.78729090E-02 -1.34458305E-01 -4.84137765E-06 1.76379891E-05 3.80779737E-05 1.39341043E-05 2.91602629E-01 -3.67309122E-04 -1.84054227E-01 1.84441562E-01 7.36622827E-06 -2.45954880E-05 -5.17180075E-06 1.85326202E-05 3.91567906E-01 2.38814946E-01 -2.38810651E-01 -6.70358137E-06 2.11645982E-05 -5.49136982E-05 3.21352440E-05 2.91602593E-01 1.84201951E-01 1.31423415E-04 -1.84294364E-01 -1.29967931E-02 4.04321532E-02 3.39979029E-01 1.78346614E-01 -3.83237873E-05 3.17973763E-01 -6.88845332E-02 -6.80283721E-02 2.92917298E-02 -1.04060385E-01 -1.18827137E-07 2.76521212E-01 -8.27655191E-05 8.22786035E-02 8.24007482E-02 -1.29968202E-02 4.04322442E-02 -3.39979198E-01 1.78347015E-01 -1.56077397E-05 -6.85449098E-02 3.17974482E-01 -6.83688226E-02 6.73331740E-03 -2.16931935E-02 5.58857474E-02 4.01314568E-01 -3.11644985E-04 2.37146351E-01 -2.03142143E-01 -2.02642438E-01 3.03697230E-08 -1.15256887E-07 2.65689074E-01 1.23719693E-07 -1.16928345E-05 -2.44737461E-05 2.45152154E-05 -6.73333632E-03 2.16932489E-02 5.58853907E-02 -4.01314357E-01 3.70333892E-04 2.03250816E-01 -2.37145887E-01 2.02533547E-01 8.38722595E-06 -3.19392062E-05 3.83969704E-05 3.43593453E-04 4.20937357E-01 -5.10236953E-04 -2.97299347E-01 2.97679801E-01 3.67018090E-06 -1.44012059E-05 2.62548644E-04 3.13980500E-05 5.40307353E-08 2.20063288E-05 2.18479017E-05 -6.97695027E-06 1.92830077E-05 -1.52511226E-05 -3.73031446E-04 -4.20937512E-01 -2.97226467E-01 -3.17611116E-04 2.97753049E-01 7.10321439E-05 -2.95049297E-04 4.16550737E-04 -1.21799564E-03 -2.69516936E-01 -4.43655005E-05 2.41813399E-01 -2.41005181E-01 6.79504367E-05 -3.00143695E-04 1.16294465E-04 1.81177742E-03 4.23058344E-01 3.59402504E-01 -3.57552527E-01 7.95795647E-05 -3.23114585E-04 -5.33986228E-04 -1.33392334E-03 -2.69516318E-01 -2.40687003E-01 -5.82688849E-04 2.42128445E-01 1.93775122E-02 -7.95604034E-02 1.17005502E-01 -3.46218563E-01 9.96585434E-04 -1.45555981E-01 1.77660776E-01 1.78713219E-01 1.76612325E-02 -7.82914198E-02 -1.70023054E-06 4.69463586E-01 -1.60225624E-03 2.41397043E-01 2.44102126E-01 1.93773478E-02 -7.95597773E-02 -1.17002709E-01 -3.46217786E-01 1.07668815E-03 1.79205389E-01 -1.45555862E-01 1.77166618E-01 -2.38251483E-02 9.36340354E-02 -4.30695538E-01 6.13739379E-02 -6.29396684E-06 -2.91999457E-01 1.17889666E-02 1.11589510E-02 4.56261369E-08 -2.08146900E-07 4.76969822E-01 1.24326339E-06 -9.28737407E-05 -6.42476863E-05 6.55165908E-05 2.38252379E-02 -9.36344100E-02 -4.30696084E-01 -6.13759455E-02 9.09181792E-05 -1.14640361E-02 2.91998988E-01 -1.14823630E-02 -4.08370331E-02 2.20017187E-01 -2.19354482E-01 6.49371904E-01 5.02348381E-04 -3.65485449E-01 2.89413089E-01 2.87159908E-01 7.12909936E-02 -3.77998191E-01 2.25282383E-05 7.49242284E-01 2.11196332E-04 -2.70539611E-01 -2.70004288E-01 -4.08398807E-02 2.20032776E-01 2.19386536E-01 6.49378978E-01 4.24947316E-04 2.88131617E-01 -3.65470317E-01 2.88433739E-01 6.26343218E-02 -3.44710290E-01 6.69720956E-01 -1.60351760E-01 1.32317063E-03 -3.36439371E-01 9.85726541E-02 9.54434244E-02 -1.82879193E-06 9.74890384E-06 9.58145231E-01 -1.87388062E-05 1.06110603E-03 -1.05401019E-03 1.06735308E-03 -6.26320316E-02 3.44697761E-01 6.69710620E-01 1.60319095E-01 1.06622031E-03 -9.79844308E-02 3.36461588E-01 -9.60625211E-02 -7.56181318E-05 3.93695188E-04 -1.48509206E-03 -2.16142837E-04 5.27316436E-01 2.24745882E-03 4.59471400E-01 -4.61230387E-01 -2.39517727E-05 1.18674326E-04 -1.83632340E-03 -2.85600908E-04 6.73276866E-01 -6.18688914E-01 6.18981769E-01 1.66796474E-04 -9.20552864E-04 -1.20784127E-03 -7.32924371E-04 5.27314588E-01 -4.60252933E-01 -3.53666009E-04 4.60451531E-01 -6.04722197E-02 4.03346329E-01 6.28529934E-01 -4.72923673E-02 -1.49897807E-04 -6.33463009E-01 -1.62302372E-01 -1.63136881E-01 -1.60038206E-01 9.88999142E-01 -7.86922190E-08 5.04736575E-02 1.33072702E-04 -4.65942857E-01 -4.65640232E-01 -6.04722846E-02 4.03346770E-01 -6.28529943E-01 -4.72927835E-02 5.75653767E-04 -1.63070955E-01 -6.33463508E-01 -1.62368610E-01 3.77645281E-04 -2.40932638E-03 9.52211863E-04 1.65941199E-03 -7.86498857E-01 -1.94708899E-03 -6.33896656E-01 6.38947288E-01 8.92987780E-05 -6.79919352E-04 2.07391202E-05 -2.10532028E-03 -1.03020180E-06 1.21886560E-03 1.21844459E-03 1.80936896E-04 -1.17449305E-03 -7.11443214E-04 6.52202467E-04 7.86504282E-01 -6.35501268E-01 -6.19749101E-04 6.37357084E-01 -1.24749426E-01 7.90668356E-01 -4.00949990E-01 -3.73465866E-01 -2.34044221E-03 1.44288304E-01 -5.07298760E-01 -5.02027964E-01 4.01900989E-02 -2.03171399E-01 -3.96297394E-06 7.08217058E-01 1.21431950E-04 -2.22990821E-01 -2.22922789E-01 -1.24751974E-01 7.90684804E-01 4.00953864E-01 -3.73490258E-01 1.82574619E-03 -5.06393389E-01 1.44301418E-01 -5.02977542E-01 4.55243633E-02 -3.00933155E-01 1.25317904E-01 7.72359332E-01 1.40828734E-03 -3.76564600E-01 5.44698997E-01 5.40646215E-01 -1.42314137E-06 8.17952572E-06 -3.59520147E-01 -8.78870395E-06 -1.17100061E-03 7.37595375E-04 -7.36993951E-04 -4.55197391E-02 3.00904011E-01 1.25307719E-01 -7.72351160E-01 2.65514837E-04 -5.42864155E-01 3.76569046E-01 -5.42453170E-01 1.61509742E-01 -1.04295071E+00 -3.41031957E-01 -1.51046545E-01 -2.84696368E-04 7.41216721E-01 3.73355632E-01 3.74458561E-01 1.25283074E-06 -7.99580357E-06 3.70640651E-01 -4.09178179E-06 7.40431624E-04 -4.72831513E-04 4.83544791E-04 -1.61510893E-01 1.04295789E+00 -3.41035622E-01 1.51051663E-01 -7.86770334E-04 -3.73268180E-01 -7.41225977E-01 -3.74546276E-01 1.13539443E-01 -7.16908521E-01 -1.53962059E-01 -1.86476008E-01 -3.87525704E-04 5.17957800E-01 2.09409815E-01 2.10853839E-01 -1.83713330E-01 1.16389175E+00 4.22657154E-06 4.23930629E-01 -4.66454679E-04 -7.15925282E-01 -7.16627074E-01 1.13537383E-01 -7.16895262E-01 1.53955413E-01 -1.86466946E-01 6.22725318E-04 2.09593764E-01 5.17943836E-01 2.10667204E-01 2.08211334E-06 -3.15230493E-06 6.94125147E-04 1.27118730E-03 -6.14458804E-01 -2.13126481E-03 -4.00338458E-01 4.02645404E-01 -7.35164802E-05 4.69877970E-04 -5.13389443E-04 1.51455540E-04 9.26768144E-01 -6.24730154E-01 6.24114598E-01 1.13860959E-04 -7.53344541E-04 6.07892257E-04 -9.43043362E-04 -6.14456406E-01 4.01254940E-01 1.40139035E-03 -4.01730488E-01 Total SCF Density R N= 276 2.06300765E+00 -1.95748056E-01 8.27277228E-01 -3.87168799E-05 -1.81701809E-02 6.63394100E-01 5.16201365E-04 1.10153056E-02 4.99904172E-03 6.64426104E-01 1.66625350E-06 -6.92496792E-06 6.71965818E-06 8.68563539E-07 6.69721644E-01 -9.99664857E-02 2.21040857E-01 4.83180594E-01 3.47933174E-01 -1.07860904E-03 6.01527331E-01 -1.00972711E-01 2.24351654E-01 -9.23500561E-03 -3.39414911E-01 -4.87490674E-01 -1.20815483E-01 6.01193205E-01 -1.00971360E-01 2.24347198E-01 -8.15317963E-03 -3.37893195E-01 4.88573207E-01 -1.20816838E-01 -1.21712075E-01 6.01193880E-01 1.55938546E-02 -3.85667495E-02 7.99177149E-02 -5.43532038E-02 1.71826914E-06 1.93447093E-02 1.75537085E-02 1.75572013E-02 2.06265119E+00 -3.76897001E-02 3.18211015E-02 -2.24267761E-01 1.53326996E-01 -6.62280032E-06 -6.95624168E-02 -6.95584948E-02 -6.95585489E-02 -1.99323019E-01 8.44514174E-01 -7.77150416E-02 2.16461183E-01 -3.69866472E-01 2.71101368E-01 -1.50887221E-05 -1.07525776E-01 -5.62878947E-02 -5.64115351E-02 1.33358623E-09 -1.53807660E-08 6.42859984E-01 5.74392989E-02 -1.68862383E-01 2.69042288E-01 -1.88274779E-01 -2.26975225E-05 1.08097482E-03 7.90388227E-02 7.88397492E-02 -3.37789650E-03 -1.23765857E-02 3.24690295E-08 6.50713323E-01 1.15483111E-06 -5.99175676E-06 2.86545126E-05 4.08061244E-05 3.18551838E-04 1.36644362E-04 5.99064733E-02 -6.00354779E-02 -7.63824987E-08 6.22675325E-07 -2.80596115E-07 -1.10435045E-06 6.64612740E-01 2.01549388E-02 -7.91266541E-02 6.09958371E-02 -8.22269666E-02 -5.39558737E-02 -4.35893273E-02 1.20638764E-01 -4.96910979E-02 -1.02605848E-01 2.26293924E-01 6.05398626E-06 3.33789026E-01 4.90336183E-01 6.10477913E-01 2.01532462E-02 -7.91169060E-02 6.09731020E-02 -8.22694366E-02 5.39586292E-02 -4.39364051E-02 -4.93531106E-02 1.20635002E-01 -1.02605578E-01 2.26292796E-01 -6.03741570E-06 3.33779164E-01 -4.90345857E-01 -1.31677612E-01 6.10483021E-01 -3.88296111E-03 1.42225614E-02 -1.93792850E-02 -4.96195057E-03 -7.94265246E-06 -2.06726968E-02 1.01423113E-02 1.00774540E-02 1.55938474E-02 -3.76896753E-02 7.77150270E-02 5.74392767E-02 -1.25544140E-06 2.01546959E-02 2.01534747E-02 2.06300765E+00 1.42225615E-02 -4.49010670E-02 8.04876410E-02 2.70841450E-02 2.14939118E-05 8.36055803E-02 -3.82038022E-02 -3.79307535E-02 -3.85667268E-02 3.18210424E-02 -2.16461142E-01 -1.68862305E-01 5.74688842E-06 -7.91231507E-02 -7.91203579E-02 -1.95748064E-01 8.27277250E-01 1.93792732E-02 -8.04876043E-02 9.65742021E-02 -2.13643274E-02 8.01271064E-06 9.46634682E-02 -3.69517459E-02 -3.67004270E-02 -7.99177016E-02 2.24267723E-01 -3.69866481E-01 -2.69042319E-01 1.62600431E-05 -6.09817568E-02 -6.09871787E-02 3.87356881E-05 1.81701179E-02 6.63394079E-01 -4.96193490E-03 2.70841037E-02 2.13643338E-02 5.12327097E-03 -2.74819793E-05 4.02815277E-02 -1.46429243E-02 -1.44956226E-02 -5.43532190E-02 1.53327076E-01 -2.71101494E-01 -1.88274801E-01 -1.45514268E-06 -8.22461463E-02 -8.22502681E-02 5.16198686E-04 1.10153267E-02 -4.99895791E-03 6.64426090E-01 -3.40243199E-06 2.01659810E-05 -3.13396593E-05 -6.59957570E-05 -3.90321420E-02 3.69467909E-05 1.28367385E-02 -1.28952228E-02 2.28280450E-07 -1.24958950E-06 -3.56867366E-06 1.19034516E-05 3.18660655E-04 -5.39507294E-02 5.39637201E-02 1.37660619E-06 -5.64820510E-06 -8.67153216E-06 -6.39363166E-06 6.69721623E-01 1.01108322E-02 -3.80744833E-02 3.68285115E-02 -1.46300206E-02 -1.28283366E-02 6.91022531E-03 -3.25409724E-03 1.16617356E-02 1.75553495E-02 -6.95596002E-02 5.63362408E-02 7.89592611E-02 -5.99610594E-02 -4.94908525E-02 1.20644669E-01 -1.00971095E-01 2.24345529E-01 8.79400020E-03 -3.38804116E-01 4.87928451E-01 6.01192204E-01 -2.06727360E-02 8.36057352E-02 -9.46636733E-02 4.02814485E-02 -4.94279776E-05 -5.12821624E-02 6.96812228E-03 6.84358232E-03 1.93447044E-02 -6.95623945E-02 1.07525833E-01 1.08091163E-03 -2.59866601E-05 -4.37897753E-02 -4.37361008E-02 -9.99665057E-02 2.21040938E-01 -4.83181172E-01 3.47933847E-01 2.11385711E-04 -1.20815131E-01 6.01527290E-01 1.01089866E-02 -3.80602665E-02 3.68239254E-02 -1.45083666E-02 1.29033745E-02 6.90156922E-03 1.16573701E-02 -3.23388642E-03 1.75555573E-02 -6.95574740E-02 5.63631515E-02 7.89193561E-02 5.99810748E-02 1.20629482E-01 -4.95536308E-02 -1.00972985E-01 2.24353357E-01 8.59490934E-03 -3.38504765E-01 -4.88137119E-01 -1.21712084E-01 -1.20817177E-01 6.01194865E-01 Cartesian Gradient R N= 33 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 Dipole Moment R N= 3 -7.01518786E-03 -3.29177442E-03 -2.31193181E-03 QEq coupling tensors R N= 66 9.18119414E-05 2.15542703E-03 -2.88528031E-03 1.27749864E-05 2.82123119E-06 2.79346837E-03 -1.73809062E-01 -2.45283347E-01 -1.36640809E-03 7.77275455E-04 5.54624796E-04 1.75175470E-01 1.72443094E-01 1.70759455E-04 6.68314436E-04 -2.04214395E-03 -2.45790279E-01 -1.73111409E-01 1.72456012E-01 7.24397703E-04 2.21536767E-03 1.26658731E-03 2.45236492E-01 -1.74671379E-01 -5.61974722E-03 5.14078112E-08 -4.73245727E-03 2.58102912E-07 -1.66124867E-06 1.03522045E-02 1.73393279E-01 3.47615404E-07 1.54624894E-03 -1.24014922E-06 -2.47177854E-01 -1.74939528E-01 1.73390383E-01 -3.37519541E-07 1.54989924E-03 -1.23374790E-06 2.47178370E-01 -1.74940283E-01 9.18072630E-05 -2.15526032E-03 -2.88528081E-03 -1.60574314E-05 -1.24728057E-05 2.79347354E-03 1.72450757E-01 -3.96509760E-04 1.29168771E-03 -1.72833779E-03 2.45568008E-01 -1.73742445E-01 -1.73809925E-01 2.45284241E-01 -1.36722355E-03 1.49239176E-04 -1.07357762E-04 1.75177149E-01 1.72449205E-01 -4.99325184E-04 1.59283989E-03 1.58191485E-03 -2.45461446E-01 -1.74042045E-01 Mulliken Charges R N= 11 -2.39981337E-01 7.81413543E-02 7.80914216E-02 7.80894354E-02 -1.38940961E-01 7.51311015E-02 7.51280776E-02 -2.39981300E-01 7.80918915E-02 7.81413535E-02 7.80889625E-02