4 14 14 14 14 C-vector magnitude= 12.953700 Angstroms THE LATTICE VECTORS ARE AS FOLLOWS. 0.286761760033475 0.000000000000000 0.058584777732674 0.000000000000000 0.971403595953335 0.000000000000000 0.000031430285790 0.000000000000000 1.000011881827999 Local axis set for molecule: 1 x=> 0.332895 0.713739 0.616244 y=> -0.291528 -0.543602 0.787088 z=> 0.896768 -0.441670 0.027113 Local axis set for molecule: 2 x=> -0.332895 0.713739 -0.616244 y=> 0.291528 -0.543602 -0.787088 z=> -0.896768 -0.441670 -0.027113 Local axis set for molecule: 3 x=> -0.332895 -0.713739 -0.616244 y=> 0.291528 0.543602 -0.787088 z=> 0.896768 -0.441670 0.027113 Local axis set for molecule: 4 x=> 0.332895 -0.713739 0.616244 y=> -0.291528 0.543602 0.787088 z=> -0.896768 -0.441670 -0.027113 Atom positions in local axis system for molecule 1 basis No. Species x y z (Angstroms) Mass 1 OXY1 -3.126530 -0.292796 0.000018 15.999400 5 OXY2 0.783027 2.123475 0.000046 15.999400 9 NIT1 -1.124482 -1.425220 0.000004 14.006740 13 NIT2 -1.137602 0.879068 0.000003 14.006740 17 CAR1 -1.903748 -0.274322 0.000005 12.010700 21 CAR2 0.260507 1.016122 0.000048 12.010700 25 CAR3 0.971017 -0.274322 0.000005 12.010700 29 CAR4 0.247210 -1.426516 0.000005 12.010700 33 CAR5 2.393401 -0.280764 -0.000063 12.010700 37 CAR6 3.615633 -0.291007 -0.000095 12.010700 41 HPD1 -1.642719 -2.290387 0.000019 1.007940 45 HPD2 -1.661820 1.745162 0.000009 1.007940 49 HYD3 0.720754 -2.398263 -0.000003 1.007940 53 HYD4 4.678243 -0.284769 -0.000008 1.007940 Atom positions in local axis system for molecule 2 basis No. Species x y z (Angstroms) Mass 2 OXY1 -3.126530 -0.292796 0.000018 15.999400 6 OXY2 0.783027 2.123475 0.000046 15.999400 10 NIT1 -1.124482 -1.425220 0.000004 14.006740 14 NIT2 -1.137602 0.879068 0.000003 14.006740 18 CAR1 -1.903748 -0.274322 0.000005 12.010700 22 CAR2 0.260507 1.016122 0.000048 12.010700 26 CAR3 0.971017 -0.274322 0.000005 12.010700 30 CAR4 0.247210 -1.426516 0.000005 12.010700 34 CAR5 2.393401 -0.280764 -0.000063 12.010700 38 CAR6 3.615633 -0.291007 -0.000095 12.010700 42 HPD1 -1.642719 -2.290387 0.000019 1.007940 46 HPD2 -1.661820 1.745162 0.000009 1.007940 50 HYD3 0.720754 -2.398263 -0.000003 1.007940 54 HYD4 4.678243 -0.284769 -0.000008 1.007940 Atom positions in local axis system for molecule 3 basis No. Species x y z (Angstroms) Mass 3 OXI1 -3.126530 -0.292796 -0.000018 15.999400 7 OXI2 0.783027 2.123475 -0.000046 15.999400 11 NII1 -1.124482 -1.425220 -0.000004 14.006740 15 NII2 -1.137602 0.879068 -0.000003 14.006740 19 CAI1 -1.903748 -0.274322 -0.000005 12.010700 23 CAI2 0.260507 1.016122 -0.000048 12.010700 27 CAI3 0.971017 -0.274322 -0.000005 12.010700 31 CAI4 0.247210 -1.426516 -0.000005 12.010700 35 CAI5 2.393401 -0.280764 0.000063 12.010700 39 CAI6 3.615633 -0.291007 0.000095 12.010700 43 HPI1 -1.642719 -2.290387 -0.000019 1.007940 47 HPI2 -1.661820 1.745162 -0.000009 1.007940 51 HYI3 0.720754 -2.398263 0.000003 1.007940 55 HYI4 4.678243 -0.284769 0.000008 1.007940 Atom positions in local axis system for molecule 4 basis No. Species x y z (Angstroms) Mass 4 OXI1 -3.126530 -0.292796 -0.000018 15.999400 8 OXI2 0.783027 2.123475 -0.000046 15.999400 12 NII1 -1.124482 -1.425220 -0.000004 14.006740 16 NII2 -1.137602 0.879068 -0.000003 14.006740 20 CAI1 -1.903748 -0.274322 -0.000005 12.010700 24 CAI2 0.260507 1.016122 -0.000048 12.010700 28 CAI3 0.971017 -0.274322 -0.000005 12.010700 32 CAI4 0.247210 -1.426516 -0.000005 12.010700 36 CAI5 2.393401 -0.280764 0.000063 12.010700 40 CAI6 3.615633 -0.291007 0.000095 12.010700 44 HPI1 -1.642719 -2.290387 -0.000019 1.007940 48 HPI2 -1.661820 1.745162 -0.000009 1.007940 52 HYI3 0.720754 -2.398263 0.000003 1.007940 56 HYI4 4.678243 -0.284769 0.000008 1.007940 Molecule No. Centred at Total Mass x y z (Angstroms) 1 3.406441 2.835926 1.087569 136.108240 2 0.308167 9.127576 6.148045 136.108240 3 0.308167 9.747374 -0.328805 136.108240 4 3.406441 3.455724 7.564419 136.108240 Molecule No. Principal axes of inertia 1 0.13326114E-04 -0.16671081E-04 0.10000000E+01 -0.82639891E-01 0.99657947E+00 0.17715326E-04 0.99657947E+00 0.82639891E-01 -0.11902836E-04 Principal moments of inertia (amu.Ang**2) for molecule 1 Ix = 0.67999059E+03, Iy = 0.51473683E+03, Iz = 0.16525376E+03 2 0.13326114E-04 -0.16671082E-04 0.10000000E+01 -0.82639891E-01 0.99657947E+00 0.17715327E-04 0.99657947E+00 0.82639891E-01 -0.11902836E-04 Principal moments of inertia (amu.Ang**2) for molecule 2 Ix = 0.67999059E+03, Iy = 0.51473683E+03, Iz = 0.16525376E+03 3 -0.13326114E-04 0.16671082E-04 0.10000000E+01 -0.82639891E-01 0.99657947E+00 -0.17715327E-04 0.99657947E+00 0.82639891E-01 0.11902836E-04 Principal moments of inertia (amu.Ang**2) for molecule 3 Ix = 0.67999059E+03, Iy = 0.51473683E+03, Iz = 0.16525376E+03 4 -0.13326115E-04 0.16671081E-04 0.10000000E+01 -0.82639891E-01 0.99657947E+00 -0.17715326E-04 0.99657947E+00 0.82639891E-01 0.11902836E-04 Principal moments of inertia (amu.Ang**2) for molecule 4 Ix = 0.67999059E+03, Iy = 0.51473683E+03, 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