proba optymalizacji FOpt RHF Gen Number of atoms I 10 Charge I 0 Multiplicity I 1 Number of electrons I 64 Number of alpha electrons I 32 Number of beta electrons I 32 Number of basis functions I 230 Number of independant functions I 230 Number of point charges in /Mol/ I 0 Number of translation vectors I 0 Info1-9 I N= 9 56 55 0 0 0 111 2 1 1 Num ILSW I 100 ILSW I N= 100 0 0 0 0 2 0 0 0 0 0 0 1000000 0 0 -1 0 0 0 0 1000000 0 0 1 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 1000000 1000000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Number of contracted shells I 90 Highest angular momentum I 2 Largest degree of contraction I 7 Number of primitive shells I 230 Pure/Cartesian d shells I 0 Pure/Cartesian f shells I 0 Virial Ratio R 2.000787025167141E+00 SCF Energy R -4.449676836455166E+02 Total Energy R -4.449676836455166E+02 RMS Force R 1.280207412581706E-05 RMS Density R 9.374208188608465E-09 Atomic numbers I N= 10 6 6 6 6 6 6 7 7 7 7 Nuclear charges R N= 10 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 6.00000000E+00 7.00000000E+00 7.00000000E+00 7.00000000E+00 7.00000000E+00 Current cartesian coordinates R N= 30 1.97215226E-31 -9.86076132E-32 1.26435264E+00 1.54838541E-16 -9.86076132E-32 -1.26435264E+00 0.00000000E+00 2.31637183E+00 2.70214128E+00 -2.83673735E-16 -2.31637183E+00 2.70214128E+00 -2.83673735E-16 -2.31637183E+00 -2.70214128E+00 3.30916867E-16 2.31637183E+00 -2.70214128E+00 0.00000000E+00 4.11901061E+00 3.86337373E+00 -5.04433315E-16 -4.11901061E+00 3.86337373E+00 4.73126828E-16 4.11901061E+00 -3.86337373E+00 -5.04433315E-16 -4.11901061E+00 -3.86337373E+00 Int Atom Types I N= 10 0 0 0 0 0 0 0 0 0 0 Force Field I 0 MM charges R N= 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Integer atomic weights I N= 10 12 12 12 12 12 12 14 14 14 14 Real atomic weights R N= 10 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.20000000E+01 1.40030740E+01 1.40030740E+01 1.40030740E+01 1.40030740E+01 Atom residue info I N= 10 0 0 0 0 0 0 0 0 0 0 Atom fragment info I N= 10 0 0 0 0 0 0 0 0 0 0 Atom residue num I N= 10 0 0 0 0 0 0 0 0 0 0 Nuclear spins I N= 10 0 0 0 0 0 0 2 2 2 2 Nuclear ZEff R N= 10 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -3.60000000E+00 -4.55000000E+00 -4.55000000E+00 -4.55000000E+00 -4.55000000E+00 Nuclear QMom R N= 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.04400000E+00 2.04400000E+00 2.04400000E+00 2.04400000E+00 Nuclear GFac R N= 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.03761000E-01 4.03761000E-01 4.03761000E-01 4.03761000E-01 MicOpt I N= 10 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 Constraint Structure R N= 30 -4.37905770E-47 0.00000000E+00 1.37005145E+00 1.67782912E-16 0.00000000E+00 -1.37005145E+00 -2.05433169E-32 2.37299872E+00 2.74010289E+00 -2.90608528E-16 -2.37299872E+00 2.74010289E+00 -2.90608528E-16 -2.37299872E+00 -2.74010289E+00 3.35565824E-16 2.37299872E+00 -2.74010289E+00 -4.22208872E-33 4.72963192E+00 4.10070571E+00 -5.79212859E-16 -4.72963192E+00 4.10070571E+00 5.02191612E-16 4.72963192E+00 -4.10070571E+00 -5.79212859E-16 -4.72963192E+00 -4.10070571E+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= 10 1 1 1 1 1 1 1 1 1 1 Atom Modifiers I N= 10 0 0 0 0 0 0 0 0 0 0 Int Atom Modified Types I N= 10 0 0 0 0 0 0 0 0 0 0 Link Atoms I N= 10 0 0 0 0 0 0 0 0 0 0 Atom Modified MM Charges R N= 10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Link Distances R N= 40 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 MxBond I 3 NBond I N= 10 3 3 2 2 2 2 1 1 1 1 IBond I N= 30 2 3 4 1 5 6 1 7 0 1 8 0 2 10 0 2 9 0 3 0 0 4 0 0 6 0 0 5 0 0 RBond R N= 30 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 1.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 1.00000000E+00 0.00000000E+00 0.00000000E+00 Shell types I N= 90 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 0 0 0 1 1 -2 0 1 -2 Number of primitives per shell I N= 90 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 7 7 1 3 1 1 1 1 1 Shell to atom map I N= 90 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 Primitive exponents R N= 230 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 4.69000000E-02 4.04100000E-02 1.51000000E-01 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 4.69000000E-02 4.04100000E-02 1.51000000E-01 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 4.69000000E-02 4.04100000E-02 1.51000000E-01 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 4.69000000E-02 4.04100000E-02 1.51000000E-01 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 4.69000000E-02 4.04100000E-02 1.51000000E-01 6.66500000E+03 1.00000000E+03 2.28000000E+02 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 6.66500000E+03 1.00000000E+03 6.47100000E+01 2.10600000E+01 7.49500000E+00 2.79700000E+00 5.21500000E-01 1.59600000E-01 9.43900000E+00 2.00200000E+00 5.45600000E-01 1.51700000E-01 5.50000000E-01 4.69000000E-02 4.04100000E-02 1.51000000E-01 9.04600000E+03 1.35700000E+03 3.09300000E+02 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 9.04600000E+03 1.35700000E+03 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 7.46600000E-01 2.24800000E-01 1.35500000E+01 2.91700000E+00 7.97300000E-01 2.18500000E-01 8.17000000E-01 6.12400000E-02 5.61100000E-02 2.30000000E-01 9.04600000E+03 1.35700000E+03 3.09300000E+02 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 9.04600000E+03 1.35700000E+03 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 7.46600000E-01 2.24800000E-01 1.35500000E+01 2.91700000E+00 7.97300000E-01 2.18500000E-01 8.17000000E-01 6.12400000E-02 5.61100000E-02 2.30000000E-01 9.04600000E+03 1.35700000E+03 3.09300000E+02 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 9.04600000E+03 1.35700000E+03 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 7.46600000E-01 2.24800000E-01 1.35500000E+01 2.91700000E+00 7.97300000E-01 2.18500000E-01 8.17000000E-01 6.12400000E-02 5.61100000E-02 2.30000000E-01 9.04600000E+03 1.35700000E+03 3.09300000E+02 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 9.04600000E+03 1.35700000E+03 8.77300000E+01 2.85600000E+01 1.02100000E+01 3.83800000E+00 7.46600000E-01 2.24800000E-01 1.35500000E+01 2.91700000E+00 7.97300000E-01 2.18500000E-01 8.17000000E-01 6.12400000E-02 5.61100000E-02 2.30000000E-01 Contraction coefficients R N= 230 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 6.93516317E-04 5.34150243E-03 2.71366714E-02 1.01992385E-01 2.75508636E-01 4.51086433E-01 2.87565745E-01 6.28313219E-07 -5.48480000E-05 -3.63137064E-03 -1.17983699E-02 -1.10909885E-01 -1.34742247E-01 1.10175849E+00 1.00000000E+00 5.69792516E-02 3.13207212E-01 7.60376742E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 7.01708743E-04 5.40299880E-03 2.74729510E-02 1.03514580E-01 2.79586579E-01 4.51317241E-01 2.80626875E-01 9.31882215E-08 -5.92828283E-05 -3.94243747E-03 -1.29877004E-02 -1.19547985E-01 -1.21515281E-01 1.10041280E+00 1.00000000E+00 5.89056768E-02 3.20461107E-01 7.53042062E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 7.01708743E-04 5.40299880E-03 2.74729510E-02 1.03514580E-01 2.79586579E-01 4.51317241E-01 2.80626875E-01 9.31882215E-08 -5.92828283E-05 -3.94243747E-03 -1.29877004E-02 -1.19547985E-01 -1.21515281E-01 1.10041280E+00 1.00000000E+00 5.89056768E-02 3.20461107E-01 7.53042062E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 7.01708743E-04 5.40299880E-03 2.74729510E-02 1.03514580E-01 2.79586579E-01 4.51317241E-01 2.80626875E-01 9.31882215E-08 -5.92828283E-05 -3.94243747E-03 -1.29877004E-02 -1.19547985E-01 -1.21515281E-01 1.10041280E+00 1.00000000E+00 5.89056768E-02 3.20461107E-01 7.53042062E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 7.01708743E-04 5.40299880E-03 2.74729510E-02 1.03514580E-01 2.79586579E-01 4.51317241E-01 2.80626875E-01 9.31882215E-08 -5.92828283E-05 -3.94243747E-03 -1.29877004E-02 -1.19547985E-01 -1.21515281E-01 1.10041280E+00 1.00000000E+00 5.89056768E-02 3.20461107E-01 7.53042062E-01 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 1.00000000E+00 Coordinates of each shell R N= 270 1.97215226E-31 -9.86076132E-32 1.26435264E+00 1.97215226E-31 -9.86076132E-32 1.26435264E+00 1.97215226E-31 -9.86076132E-32 1.26435264E+00 1.97215226E-31 -9.86076132E-32 1.26435264E+00 1.97215226E-31 -9.86076132E-32 1.26435264E+00 1.97215226E-31 -9.86076132E-32 1.26435264E+00 1.97215226E-31 -9.86076132E-32 1.26435264E+00 1.97215226E-31 -9.86076132E-32 1.26435264E+00 1.97215226E-31 -9.86076132E-32 1.26435264E+00 1.54838541E-16 -9.86076132E-32 -1.26435264E+00 1.54838541E-16 -9.86076132E-32 -1.26435264E+00 1.54838541E-16 -9.86076132E-32 -1.26435264E+00 1.54838541E-16 -9.86076132E-32 -1.26435264E+00 1.54838541E-16 -9.86076132E-32 -1.26435264E+00 1.54838541E-16 -9.86076132E-32 -1.26435264E+00 1.54838541E-16 -9.86076132E-32 -1.26435264E+00 1.54838541E-16 -9.86076132E-32 -1.26435264E+00 1.54838541E-16 -9.86076132E-32 -1.26435264E+00 0.00000000E+00 2.31637183E+00 2.70214128E+00 0.00000000E+00 2.31637183E+00 2.70214128E+00 0.00000000E+00 2.31637183E+00 2.70214128E+00 0.00000000E+00 2.31637183E+00 2.70214128E+00 0.00000000E+00 2.31637183E+00 2.70214128E+00 0.00000000E+00 2.31637183E+00 2.70214128E+00 0.00000000E+00 2.31637183E+00 2.70214128E+00 0.00000000E+00 2.31637183E+00 2.70214128E+00 0.00000000E+00 2.31637183E+00 2.70214128E+00 -2.83673735E-16 -2.31637183E+00 2.70214128E+00 -2.83673735E-16 -2.31637183E+00 2.70214128E+00 -2.83673735E-16 -2.31637183E+00 2.70214128E+00 -2.83673735E-16 -2.31637183E+00 2.70214128E+00 -2.83673735E-16 -2.31637183E+00 2.70214128E+00 -2.83673735E-16 -2.31637183E+00 2.70214128E+00 -2.83673735E-16 -2.31637183E+00 2.70214128E+00 -2.83673735E-16 -2.31637183E+00 2.70214128E+00 -2.83673735E-16 -2.31637183E+00 2.70214128E+00 -2.83673735E-16 -2.31637183E+00 -2.70214128E+00 -2.83673735E-16 -2.31637183E+00 -2.70214128E+00 -2.83673735E-16 -2.31637183E+00 -2.70214128E+00 -2.83673735E-16 -2.31637183E+00 -2.70214128E+00 -2.83673735E-16 -2.31637183E+00 -2.70214128E+00 -2.83673735E-16 -2.31637183E+00 -2.70214128E+00 -2.83673735E-16 -2.31637183E+00 -2.70214128E+00 -2.83673735E-16 -2.31637183E+00 -2.70214128E+00 -2.83673735E-16 -2.31637183E+00 -2.70214128E+00 3.30916867E-16 2.31637183E+00 -2.70214128E+00 3.30916867E-16 2.31637183E+00 -2.70214128E+00 3.30916867E-16 2.31637183E+00 -2.70214128E+00 3.30916867E-16 2.31637183E+00 -2.70214128E+00 3.30916867E-16 2.31637183E+00 -2.70214128E+00 3.30916867E-16 2.31637183E+00 -2.70214128E+00 3.30916867E-16 2.31637183E+00 -2.70214128E+00 3.30916867E-16 2.31637183E+00 -2.70214128E+00 3.30916867E-16 2.31637183E+00 -2.70214128E+00 0.00000000E+00 4.11901061E+00 3.86337373E+00 0.00000000E+00 4.11901061E+00 3.86337373E+00 0.00000000E+00 4.11901061E+00 3.86337373E+00 0.00000000E+00 4.11901061E+00 3.86337373E+00 0.00000000E+00 4.11901061E+00 3.86337373E+00 0.00000000E+00 4.11901061E+00 3.86337373E+00 0.00000000E+00 4.11901061E+00 3.86337373E+00 0.00000000E+00 4.11901061E+00 3.86337373E+00 0.00000000E+00 4.11901061E+00 3.86337373E+00 -5.04433315E-16 -4.11901061E+00 3.86337373E+00 -5.04433315E-16 -4.11901061E+00 3.86337373E+00 -5.04433315E-16 -4.11901061E+00 3.86337373E+00 -5.04433315E-16 -4.11901061E+00 3.86337373E+00 -5.04433315E-16 -4.11901061E+00 3.86337373E+00 -5.04433315E-16 -4.11901061E+00 3.86337373E+00 -5.04433315E-16 -4.11901061E+00 3.86337373E+00 -5.04433315E-16 -4.11901061E+00 3.86337373E+00 -5.04433315E-16 -4.11901061E+00 3.86337373E+00 4.73126828E-16 4.11901061E+00 -3.86337373E+00 4.73126828E-16 4.11901061E+00 -3.86337373E+00 4.73126828E-16 4.11901061E+00 -3.86337373E+00 4.73126828E-16 4.11901061E+00 -3.86337373E+00 4.73126828E-16 4.11901061E+00 -3.86337373E+00 4.73126828E-16 4.11901061E+00 -3.86337373E+00 4.73126828E-16 4.11901061E+00 -3.86337373E+00 4.73126828E-16 4.11901061E+00 -3.86337373E+00 4.73126828E-16 4.11901061E+00 -3.86337373E+00 -5.04433315E-16 -4.11901061E+00 -3.86337373E+00 -5.04433315E-16 -4.11901061E+00 -3.86337373E+00 -5.04433315E-16 -4.11901061E+00 -3.86337373E+00 -5.04433315E-16 -4.11901061E+00 -3.86337373E+00 -5.04433315E-16 -4.11901061E+00 -3.86337373E+00 -5.04433315E-16 -4.11901061E+00 -3.86337373E+00 -5.04433315E-16 -4.11901061E+00 -3.86337373E+00 -5.04433315E-16 -4.11901061E+00 -3.86337373E+00 -5.04433315E-16 -4.11901061E+00 -3.86337373E+00 Alpha Orbital Energies R N= 230 -1.56577472E+01 -1.56577469E+01 -1.56577464E+01 -1.56577455E+01 -1.14345286E+01 -1.14328943E+01 -1.13520147E+01 -1.13520070E+01 -1.13520019E+01 -1.13519925E+01 -1.32874356E+00 -1.30769902E+00 -1.30247560E+00 -1.29911647E+00 -1.23199841E+00 -1.06053920E+00 -9.15278988E-01 -8.42771137E-01 -8.00489598E-01 -6.60374271E-01 -6.31363587E-01 -6.31197155E-01 -6.28966644E-01 -6.20260005E-01 -5.77322707E-01 -5.60727561E-01 -5.55609296E-01 -5.52015400E-01 -5.48771825E-01 -5.43468327E-01 -5.29064664E-01 -4.51248974E-01 -5.48236817E-02 4.01809086E-02 5.24632933E-02 6.70346175E-02 6.81936569E-02 8.28041155E-02 8.58413767E-02 8.63727247E-02 9.44664141E-02 1.05500447E-01 1.05699375E-01 1.11923418E-01 1.23282371E-01 1.26372260E-01 1.27167619E-01 1.37147978E-01 1.41313397E-01 1.45140892E-01 1.53459498E-01 1.59153240E-01 1.62843707E-01 1.75594649E-01 1.77775171E-01 1.83772769E-01 1.84523700E-01 2.02597490E-01 2.03517649E-01 2.12458899E-01 2.38149402E-01 2.40114273E-01 2.44720033E-01 2.55815173E-01 2.60938095E-01 2.62153169E-01 2.65315047E-01 2.69454186E-01 2.71851361E-01 2.74723084E-01 2.79541817E-01 2.86304340E-01 3.03483165E-01 3.04692593E-01 3.05801782E-01 3.30800376E-01 3.50379623E-01 3.54302756E-01 3.67131882E-01 3.68122598E-01 3.71124099E-01 3.77169837E-01 3.94759408E-01 4.18374495E-01 4.21137690E-01 4.30842880E-01 4.63847270E-01 4.66699119E-01 4.76933867E-01 5.08402297E-01 5.42264875E-01 5.55385146E-01 5.71800192E-01 5.78120132E-01 5.84563433E-01 5.85718941E-01 5.91496853E-01 6.01859044E-01 6.16865411E-01 6.22083472E-01 6.33463905E-01 6.50781796E-01 6.56082926E-01 6.74354282E-01 6.82866294E-01 6.84014173E-01 6.95484294E-01 7.25048963E-01 7.28264851E-01 7.32033354E-01 7.32476271E-01 7.51162470E-01 7.65486124E-01 7.66104529E-01 8.13034530E-01 8.30690159E-01 8.49660387E-01 8.76108835E-01 8.90127772E-01 8.92185611E-01 9.04022688E-01 9.07795645E-01 9.12624106E-01 9.14823780E-01 9.75668912E-01 9.76713766E-01 9.85249028E-01 9.95818251E-01 9.96807159E-01 9.99428135E-01 1.01159988E+00 1.01674582E+00 1.02141091E+00 1.02335764E+00 1.02501336E+00 1.03873639E+00 1.04900326E+00 1.05722244E+00 1.11038691E+00 1.11636618E+00 1.13257784E+00 1.13429564E+00 1.16879374E+00 1.19938521E+00 1.20451119E+00 1.20979498E+00 1.27208821E+00 1.28826832E+00 1.29426904E+00 1.31254582E+00 1.33787309E+00 1.36939890E+00 1.38552942E+00 1.42933788E+00 1.43472501E+00 1.50222938E+00 1.51795428E+00 1.52381301E+00 1.53269421E+00 1.57381746E+00 1.60329427E+00 1.63542164E+00 1.64136770E+00 1.65315336E+00 1.65512674E+00 1.66232978E+00 1.67480555E+00 1.68054987E+00 1.68287441E+00 1.70239362E+00 1.70622153E+00 1.70974209E+00 1.73233397E+00 1.73398912E+00 1.74828790E+00 1.75147985E+00 1.80039867E+00 1.80580914E+00 1.80827257E+00 1.83646611E+00 1.84740315E+00 1.85880452E+00 1.92277274E+00 1.96312581E+00 1.97335078E+00 1.98808936E+00 2.01319637E+00 2.02639371E+00 2.04387951E+00 2.07845752E+00 2.13146241E+00 2.13261772E+00 2.21433459E+00 2.24773930E+00 2.26967327E+00 2.32164717E+00 2.33571626E+00 2.35141620E+00 2.43192850E+00 2.54870183E+00 2.57639806E+00 2.58015241E+00 2.58403923E+00 2.59568343E+00 2.59610524E+00 2.60501132E+00 2.62005088E+00 2.62420392E+00 2.70056981E+00 2.74591276E+00 2.76832309E+00 2.78628156E+00 2.81430678E+00 2.89760712E+00 2.93537080E+00 2.96320696E+00 2.96754870E+00 3.11255369E+00 3.25780321E+00 3.29824135E+00 3.37286310E+00 3.37629851E+00 3.39878038E+00 3.47349346E+00 3.47493721E+00 3.50089204E+00 3.58562415E+00 3.58633439E+00 3.75159565E+00 4.32872292E+00 Alpha MO coefficients R N= 52900 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2.57878777E-04 0.00000000E+00 0.00000000E+00 1.01698914E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 4.60771980E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.03794767E-02 0.00000000E+00 0.00000000E+00 0.00000000E+00 -3.84303953E-03 0.00000000E+00 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0.00000000E+00 2.84335713E-03 -2.11903455E-03 3.86467448E-05 0.00000000E+00 -5.10348340E-04 4.29879140E-04 0.00000000E+00 1.60807534E-02 0.00000000E+00 -1.96513532E-03 -8.80651641E-04 7.76017298E-04 0.00000000E+00 1.73666409E-03 -2.81544594E-04 0.00000000E+00 1.48149848E-04 2.45391328E-04 2.10463948E-02 0.00000000E+00 1.61114188E-04 -1.51723921E-04 0.00000000E+00 -2.84335713E-03 -2.11903455E-03 3.86467448E-05 0.00000000E+00 5.10348340E-04 4.29879140E-04 0.00000000E+00 1.60807534E-02 0.00000000E+00 1.96513532E-03 -8.80651641E-04 7.76017298E-04 0.00000000E+00 -1.73666409E-03 -2.81544594E-04 0.00000000E+00 -1.48149848E-04 -2.45391328E-04 -2.10463948E-02 0.00000000E+00 -1.61114188E-04 -1.51723921E-04 0.00000000E+00 2.84335713E-03 -2.11903455E-03 -3.86467448E-05 0.00000000E+00 5.10348340E-04 -4.29879140E-04 0.00000000E+00 -1.60807534E-02 0.00000000E+00 -1.96513532E-03 -8.80651641E-04 -7.76017298E-04 0.00000000E+00 -1.73666409E-03 2.81544594E-04 0.00000000E+00 -1.48149848E-04 -2.45391328E-04 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-3.00412267E-20 1.48239704E-20 -5.08552768E-22 1.10731163E-05 8.02391810E-21 6.70086739E-21 3.50969368E-05 -1.40296260E-20 1.49254617E-20 3.33536480E-20 -5.86923716E-04 -5.80370899E-21 3.58554364E-20 -2.73162769E-04 9.25640443E-22 1.88022478E-20 7.52342397E-22 1.03641794E-05 -1.77783175E-21 -6.68701307E-22 -2.41530949E-05 2.62206700E-20 -2.87422850E-04 1.39960401E-21 1.05475298E-20 -1.42190259E-21 6.07339108E-05 2.61378796E-21 5.57557953E-21 -5.59770700E-05 7.06610686E-20 -2.09654040E-19 -7.90634057E-20 1.94917799E-02 -3.55793814E-19 -3.54968737E-19 1.39437439E-02 -1.12608547E-19 -1.64294659E-19 -1.42936013E-20 1.00184707E-03 -4.31610233E-20 4.08304388E-20 1.55675009E-03 2.35580141E-19 9.86726732E-04 5.90972198E-20 2.87692030E-20 -1.25874745E-20 7.45542492E-04 1.10680816E-20 -3.10047686E-21 1.15452958E-03 Cartesian Gradient R N= 30 -1.92302658E-15 9.32587771E-15 -4.48524286E-05 -1.34950717E-16 -4.30766577E-14 4.48524286E-05 3.25768658E-15 -7.82475353E-06 -4.76374882E-06 4.29674212E-15 7.82475361E-06 -4.76374883E-06 2.89698682E-15 7.82475344E-06 4.76374893E-06 -1.06216491E-15 -7.82475356E-06 4.76374888E-06 -2.34253775E-15 1.04754567E-05 5.44727685E-06 -2.64192119E-15 -1.04754566E-05 5.44727688E-06 4.58885613E-16 1.04754567E-05 -5.44727678E-06 -2.80569999E-15 -1.04754568E-05 -5.44727675E-06 Dipole Moment R N= 3 3.67357224E-16 -1.96761010E-15 1.99024824E-14 QEq coupling tensors R N= 60 -1.41675146E-01 1.11708386E-16 -3.50460954E-02 -7.29416528E-17 -1.49394386E-14 1.76721242E-01 -1.41675146E-01 1.98320079E-16 -3.50460954E-02 -3.95547360E-17 4.73926454E-14 1.76721242E-01 -1.22392013E-01 1.91218609E-17 1.37501126E-01 -1.85552359E-17 1.77247610E-01 -1.51091138E-02 -1.22392013E-01 1.08720844E-17 1.37501126E-01 7.16582231E-18 -1.77247610E-01 -1.51091138E-02 -1.22392013E-01 7.15873089E-17 1.37501126E-01 3.31396171E-17 1.77247610E-01 -1.51091138E-02 -1.22392013E-01 3.70960020E-17 1.37501126E-01 6.71030135E-18 -1.77247610E-01 -1.51091138E-02 -5.47345940E-01 7.92273699E-18 6.11993179E-01 -8.30704630E-18 7.11879896E-01 -6.46472393E-02 -5.47345940E-01 3.57065907E-16 6.11993179E-01 -2.32915530E-16 -7.11879896E-01 -6.46472393E-02 -5.47345940E-01 2.36626743E-16 6.11993179E-01 -1.46865819E-16 -7.11879896E-01 -6.46472393E-02 -5.47345940E-01 3.39147807E-16 6.11993179E-01 2.31660888E-16 7.11879896E-01 -6.46472393E-02 Mulliken Charges R N= 10 2.08908146E+00 2.08908146E+00 -8.46166988E-01 -8.46166988E-01 -8.46166988E-01 -8.46166988E-01 -1.98373740E-01 -1.98373740E-01 -1.98373740E-01 -1.98373740E-01 Optimization MaxStp I 100 Optimization Job offset I 0 Optimization Num results per geometry I 2 Optimization Num geometry variables I 30 Opt point 1 Results for each geome R N= 18 0.00000000E+00 0.00000000E+00 -4.44601840E+02 0.00000000E+00 -4.44848737E+02 0.00000000E+00 -4.44964599E+02 0.00000000E+00 -4.44967136E+02 0.00000000E+00 -4.44967631E+02 0.00000000E+00 -4.44967673E+02 0.00000000E+00 -4.44967681E+02 0.00000000E+00 -4.44967684E+02 0.00000000E+00 Opt point 1 Geometries R N= 270 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.84889275E-32 0.00000000E+00 1.35414806E+00 1.65835308E-16 -7.88860905E-31 -1.35414806E+00 5.05364017E-31 2.36205888E+00 2.72400314E+00 -2.89268785E-16 -2.36205888E+00 2.72400314E+00 -2.89268785E-16 -2.36205888E+00 -2.72400314E+00 3.33594173E-16 2.36205888E+00 -2.72400314E+00 4.93038066E-31 4.58695129E+00 4.01515665E+00 -5.61739522E-16 -4.58695129E+00 4.01515665E+00 4.91714874E-16 4.58695129E+00 -4.01515665E+00 -5.61739522E-16 -4.58695129E+00 -4.01515665E+00 -2.46519033E-32 0.00000000E+00 1.33165727E+00 1.63080981E-16 0.00000000E+00 -1.33165727E+00 -4.93038066E-32 2.34660427E+00 2.70117102E+00 -2.87376140E-16 -2.34660427E+00 2.70117102E+00 -2.87376140E-16 -2.34660427E+00 -2.70117102E+00 3.30798044E-16 2.34660427E+00 -2.70117102E+00 -1.47911420E-31 4.38573628E+00 3.89311962E+00 -5.37097790E-16 -4.38573628E+00 3.89311962E+00 4.76769648E-16 4.38573628E+00 -3.89311962E+00 -5.37097790E-16 -4.38573628E+00 -3.89311962E+00 2.46519033E-32 0.00000000E+00 1.30916648E+00 1.60326654E-16 0.00000000E+00 -1.30916648E+00 4.93038066E-32 2.33116941E+00 2.67826441E+00 -2.85485915E-16 -2.33116941E+00 2.67826441E+00 -2.85485915E-16 -2.33116941E+00 -2.67826441E+00 3.27992794E-16 2.33116941E+00 -2.67826441E+00 4.93038066E-32 4.18518940E+00 3.76985254E+00 -5.12537881E-16 -4.18518940E+00 3.76985254E+00 4.61673785E-16 4.18518940E+00 -3.76985254E+00 -5.12537881E-16 -4.18518940E+00 -3.76985254E+00 -9.86076132E-32 0.00000000E+00 1.25102237E+00 1.53206054E-16 0.00000000E+00 -1.25102237E+00 -2.95822839E-31 2.32936419E+00 2.65875953E+00 -2.85264840E-16 -2.32936419E+00 2.65875953E+00 -2.85264840E-16 -2.32936419E+00 -2.65875953E+00 3.25604134E-16 2.32936419E+00 -2.65875953E+00 -3.94430453E-31 4.16074466E+00 3.77448503E+00 -5.09544263E-16 -4.16074466E+00 3.77448503E+00 4.62241100E-16 4.16074466E+00 -3.77448503E+00 -5.09544263E-16 -4.16074466E+00 -3.77448503E+00 -9.86076132E-32 -1.97215226E-31 1.26569707E+00 1.55003186E-16 0.00000000E+00 -1.26569707E+00 0.00000000E+00 2.31905405E+00 2.70476156E+00 -2.84002212E-16 -2.31905405E+00 2.70476156E+00 -2.84002212E-16 -2.31905405E+00 -2.70476156E+00 3.31237759E-16 2.31905405E+00 -2.70476156E+00 1.97215226E-31 4.13131816E+00 3.84571214E+00 -5.05940556E-16 -4.13131816E+00 3.84571214E+00 4.70963906E-16 4.13131816E+00 -3.84571214E+00 -5.05940556E-16 -4.13131816E+00 -3.84571214E+00 0.00000000E+00 4.93038066E-32 1.26448740E+00 1.54855045E-16 9.86076132E-32 -1.26448740E+00 0.00000000E+00 2.31672360E+00 2.70215403E+00 -2.83716814E-16 -2.31672360E+00 2.70215403E+00 -2.83716814E-16 -2.31672360E+00 -2.70215403E+00 3.30918428E-16 2.31672360E+00 -2.70215403E+00 3.94430453E-31 4.12811386E+00 3.85078824E+00 -5.05548142E-16 -4.12811386E+00 3.85078824E+00 4.71585549E-16 4.12811386E+00 -3.85078824E+00 -5.05548142E-16 -4.12811386E+00 -3.85078824E+00 -1.97215226E-31 -4.93038066E-32 1.26436462E+00 1.54840009E-16 0.00000000E+00 -1.26436462E+00 0.00000000E+00 2.31640062E+00 2.70175389E+00 -2.83677261E-16 -2.31640062E+00 2.70175389E+00 -2.83677261E-16 -2.31640062E+00 -2.70175389E+00 3.30869425E-16 2.31640062E+00 -2.70175389E+00 0.00000000E+00 4.12399469E+00 3.85558315E+00 -5.05043690E-16 -4.12399469E+00 3.85558315E+00 4.72172757E-16 4.12399469E+00 -3.85558315E+00 -5.05043690E-16 -4.12399469E+00 -3.85558315E+00 1.97215226E-31 -9.86076132E-32 1.26435264E+00 1.54838541E-16 -9.86076132E-32 -1.26435264E+00 0.00000000E+00 2.31637183E+00 2.70214128E+00 -2.83673735E-16 -2.31637183E+00 2.70214128E+00 -2.83673735E-16 -2.31637183E+00 -2.70214128E+00 3.30916867E-16 2.31637183E+00 -2.70214128E+00 0.00000000E+00 4.11901061E+00 3.86337373E+00 -5.04433315E-16 -4.11901061E+00 3.86337373E+00 4.73126828E-16 4.11901061E+00 -3.86337373E+00 -5.04433315E-16 -4.11901061E+00 -3.86337373E+00 Opt point 1 Gradient at each geome R N= 270 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 -7.28539628E-16 3.28626015E-14 6.17182434E-02 -4.91279765E-16 -4.04121181E-14 -6.17182434E-02 1.97370533E-15 -2.71384964E-01 -1.61643862E-01 2.72914358E-15 2.71384964E-01 -1.61643862E-01 2.63880485E-15 2.71384964E-01 1.61643862E-01 -2.89899986E-16 -2.71384964E-01 1.61643862E-01 -1.87248290E-15 2.85920289E-01 1.65644716E-01 -1.79518416E-15 -2.85920289E-01 1.65644716E-01 -1.00091448E-16 2.85920289E-01 -1.65644716E-01 -2.06417588E-15 -2.85920289E-01 -1.65644716E-01 -9.82102510E-16 2.30926389E-14 6.18648294E-02 -7.96208995E-17 2.57571742E-14 -6.18648294E-02 2.25566000E-15 -1.95805336E-01 -1.18285850E-01 3.23679412E-15 1.95805336E-01 -1.18285850E-01 2.55211309E-15 1.95805336E-01 1.18285850E-01 -4.75889497E-16 -1.95805336E-01 1.18285850E-01 -2.02752190E-15 2.00838275E-01 1.17084862E-01 -2.19685703E-15 -2.00838275E-01 1.17084862E-01 1.58232619E-16 2.00838275E-01 -1.17084862E-01 -2.44080800E-15 -2.00838275E-01 -1.17084862E-01 -1.77885848E-15 2.10942375E-14 5.80819096E-02 2.11038741E-16 -1.11022302E-14 -5.80819096E-02 2.90112373E-15 -1.27649100E-02 -1.10558304E-02 3.99325349E-15 1.27649100E-02 -1.10558304E-02 2.81892694E-15 1.27649100E-02 1.10558304E-02 -6.71618297E-16 -1.27649100E-02 1.10558304E-02 -2.28092549E-15 8.63013322E-03 4.73841971E-03 -2.66537585E-15 -8.63013322E-03 4.73841971E-03 3.31886794E-16 8.63013322E-03 -4.73841971E-03 -2.85945157E-15 -8.63013322E-03 -4.73841971E-03 -1.84345490E-15 -2.30926389E-14 -1.46113315E-02 -1.66536024E-16 -1.28785871E-14 1.46113315E-02 3.22368696E-15 -1.14014455E-03 -3.79674504E-03 4.35151638E-15 1.14014455E-03 -3.79674504E-03 3.00542184E-15 1.14014455E-03 3.79674504E-03 -9.39181475E-16 -1.14014455E-03 3.79674504E-03 -2.37485095E-15 6.88350015E-04 -6.63428379E-06 -2.70597896E-15 -6.88350015E-04 -6.63428361E-06 3.29520387E-16 6.88350015E-04 6.63428370E-06 -2.88014326E-15 -6.88350016E-04 6.63428368E-06 -1.85297432E-15 8.21565038E-15 1.67486203E-05 -1.92449944E-16 4.61852778E-14 -1.67486203E-05 3.25609833E-15 4.17775054E-03 3.70961415E-03 4.30399625E-15 -4.17775054E-03 3.70961415E-03 2.97420878E-15 -4.17775054E-03 -3.70961415E-03 -1.02432015E-15 4.17775054E-03 -3.70961415E-03 -2.35340801E-15 -3.34239819E-03 -2.62334090E-03 -2.68002101E-15 3.34239819E-03 -2.62334090E-03 4.18454571E-16 -3.34239819E-03 2.62334090E-03 -2.84958448E-15 3.34239819E-03 2.62334090E-03 -1.86866383E-15 -8.88178420E-15 -5.01815300E-04 -1.77710038E-16 -1.99840144E-14 5.01815300E-04 3.24231849E-15 -1.00909282E-03 8.41831540E-05 4.28999533E-15 1.00909282E-03 8.41831539E-05 2.94433883E-15 1.00909282E-03 -8.41831540E-05 -1.03445213E-15 -1.00909282E-03 -8.41831540E-05 -2.34519152E-15 9.35981799E-04 2.35695942E-04 -2.65393456E-15 -9.35981799E-04 2.35695942E-04 4.25051142E-16 9.35981799E-04 -2.35695942E-04 -2.82175171E-15 -9.35981799E-04 -2.35695942E-04 -1.89307736E-15 -1.88737914E-14 -2.62632470E-04 -1.61187634E-16 -1.33226763E-14 2.62632470E-04 3.25045636E-15 -4.80221848E-04 8.94793777E-05 4.29582328E-15 4.80221848E-04 8.94793777E-05 2.92622589E-15 4.80221848E-04 -8.94793777E-05 -1.04715906E-15 -4.80221848E-04 -8.94793778E-05 -2.34497162E-15 3.29877916E-04 6.34169456E-06 -2.64936319E-15 -3.29877916E-04 6.34169452E-06 4.38580721E-16 3.29877916E-04 -6.34169449E-06 -2.81532738E-15 -3.29877916E-04 -6.34169458E-06 -1.92301692E-15 9.32587341E-15 -4.48524286E-05 -1.34960373E-16 -4.30766534E-14 4.48524286E-05 3.25768685E-15 -7.82475353E-06 -4.76374882E-06 4.29674390E-15 7.82475361E-06 -4.76374883E-06 2.89698655E-15 7.82475344E-06 4.76374893E-06 -1.06216669E-15 -7.82475356E-06 4.76374888E-06 -2.34253792E-15 1.04754567E-05 5.44727685E-06 -2.64192337E-15 -1.04754566E-05 5.44727688E-06 4.58887790E-16 1.04754567E-05 -5.44727678E-06 -2.80569982E-15 -1.04754568E-05 -5.44727675E-06 Optimization Number of geometries I N= 1 9