1 atom density matrix 2 0.000000 0.000000 0.000000 L, Lx,Ly,Lz in global orthogonal system 0.22716728E-01 0.18983988E-36 -0.10842022E-18 0.15585406E-18 -0.69521575E-03 -0.12801150E-02 -0.27105054E-18 0.67762636E-20 0.15435117E-02 -0.55765480E-02 -0.10842022E-18 -0.15585406E-18 0.25658963E-01 0.10624957E-35 0.77418811E-18 -0.30154373E-18 0.21102359E-02 0.25379722E-02 0.27105054E-18 -0.67762636E-20 -0.69521575E-03 0.12801150E-02 0.77418811E-18 0.30154373E-18 0.12286378E-01 0.00000000E+00 -0.77418811E-18 0.30154373E-18 -0.69521575E-03 -0.12801150E-02 -0.27105054E-18 -0.67762636E-20 0.21102359E-02 -0.25379722E-02 -0.77418811E-18 -0.30154373E-18 0.25658963E-01 -0.10624957E-35 0.10842022E-18 -0.15585406E-18 0.15435117E-02 0.55765480E-02 0.27105054E-18 0.67762636E-20 -0.69521575E-03 0.12801150E-02 0.10842022E-18 0.15585406E-18 0.22716728E-01 -0.18983988E-36