SYMMETRY INTERFACE TO DMAREL nopr= 4 No of Symmetry operations: 4 Crystal Structure Information Written to Channel 7. LATTICE CENTRING TYPE P LATTICE CONSTANTS ARE A = 0.102410000000E+02 B = 0.354400000000E+01 C = 0.535600000000E+01 ALPHA = 0.900000000000E+02 BETA = 0.900000000000E+02 GAMMA = 0.900000000000E+02 ORTHOGONAL COORDINATE SYSTEM DEFINED AS FOLLOWS X IS PARALLEL TO A, Z IS PARALLEL TO C, Y IS ORTHOGONAL TO X AND Z COORDINATES ARE NORMALISED SO THAT 1 LATTICE UNIT EQUALS SPACING ALONG C AXIS LATTICE VECTORS 0.19120612E+01 0.11707998E-15 0.11707998E-15 0.00000000E+00 0.66168783E+00 0.40516694E-16 0.00000000E+00 0.00000000E+00 0.10000000E+01 RECIPROCAL LATTICE VECTORS 0.52299580E+00 0.00000000E+00 0.00000000E+00 -0.92539620E-16 0.15112867E+01 0.00000000E+00 -0.61232340E-16 -0.61232340E-16 0.10000000E+01 TRANSFORMATION MATRICES 0.19120612E+01 0.11707998E-15 0.11707998E-15 0.00000000E+00 0.66168783E+00 0.40516694E-16 0.00000000E+00 0.00000000E+00 0.10000000E+01 0.52299580E+00 -0.92539620E-16 -0.61232340E-16 0.00000000E+00 0.15112867E+01 -0.61232340E-16 0.00000000E+00 0.00000000E+00 0.10000000E+01 ROTATION MATRICES OF SPACE GROUP ARE ORTHOGONAL COORDINATES CRYSTAL COORDINATES CLASS 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.956031 -1.000000 0.000000 0.000000 0.500000 2 0.000000 1.000000 0.000000 0.330844 0.000000 1.000000 0.000000 0.500000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.500000 1.000000 0.000000 0.000000 0.956031 1.000000 0.000000 0.000000 0.500000 3 0.000000 -1.000000 0.000000 0.330844 0.000000 -1.000000 0.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 4 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.500000 GROUP MULTIPLICATION TABLE 1 2 3 4 1 1 2 3 4 2 2 1 4 3 3 3 4 1 2 4 4 3 2 1 CHARACTER TABLE NOCLS 1 2 3 4 MEMCLS 1 1 1 1 NOREP DIMRP 1 1 1.000000 1.000000-1.000000-1.000000 0.000000 0.000000 0.000000 0.000000 2 1 1.000000-1.000000-1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 3 1 1.000000-1.000000 1.000000-1.000000 0.000000 0.000000 0.000000 0.000000 4 1 1.000000 1.000000 1.000000 1.000000 0.000000 0.000000 0.000000 0.000000 LINEAR BASIS FUNCTIONS X Y Z REP 0.00000 1.00000 0.00000 1 1.00000 0.00000 0.00000 3 0.00000 0.00000 1.00000 4 QUADRATIC BASIS FUNCTIONS XX YY ZZ YZ XZ XY REP 0.00000 0.00000 0.00000 1.00000 0.00000 0.00000 1 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 2 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 3 1.00000 0.00000 0.00000 0.00000 0.00000 0.00000 4 0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 4 0.00000 0.00000 1.00000 0.00000 0.00000 0.00000 4 ROTATION BASIS FUNCTIONS X Y Z REP 1.00000 0.00000 0.00000 1 0.00000 0.00000 1.00000 2 0.00000 1.00000 0.00000 3 TIME FOR LATTICE SETUP = 0.00000 SECONDS BASIS ATOMS. CORES BASIS ATOM TYPE CAR1 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 1 1 4 0.30281314 0.20569889 0.16555000 0.65321748 0.53654281 0.66555000 1.25884376 0.12514502 0.16555000 1.60924810 0.45598893 0.66555000 BASIS ATOM TYPE OXY1 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 2 1 4 0.15950415 0.09415818 0.00226000 0.79652647 0.42500209 0.50226000 1.11553477 0.23668574 0.00226000 1.75255709 0.56752965 0.50226000 BASIS ATOM TYPE OXY2 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 3 1 4 0.52887614 0.22654868 0.14304000 0.42715448 0.55739259 0.64304000 1.48490676 0.10429524 0.14304000 1.38318510 0.43513915 0.64304000 BASIS ATOM TYPE HYD1 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 4 1 4 0.25449535 0.03540030 0.88630000 0.70153527 0.36624421 0.38630000 1.21052597 0.29544361 0.88630000 1.65756589 0.62628753 0.38630000 BASIS ATOM TYPE HYD2 NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 5 1 4 0.21204759 0.27387259 0.29550000 0.74398303 0.60471650 0.79550000 1.16807821 0.05697132 0.29550000 1.70001365 0.38781524 0.79550000 POINTER FROM SYMMETRY MATRIX TO MEMBER IN CLASS CLASS MEMBERS 1 4 1 2 3 4 POINTER FROM MEMBER IN CLASS TO SYMMETRY MATRIX CLASS MEMBER 1 4 1 2 3 4 TIME FOR BASIS SETUP = 0.00000 SECONDS End of file unit number 12 Program terminating BASIS ATOMS. CORES BASIS ATOM TYPE COFM NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 6 1 4 0.32819916 0.17218828 0.09817264 0.62783146 0.50303219 0.59817264 1.28422978 0.15865564 0.09817264 1.58386208 0.48949955 0.59817264 POINTER FROM SYMMETRY MATRIX TO MEMBER IN CLASS CLASS MEMBERS 1 4 1 2 3 4 POINTER FROM MEMBER IN CLASS TO SYMMETRY MATRIX CLASS MEMBER 1 4 1 2 3 4 BASIS SYMMETRY TYPE NUMBER 1 NOREP X Y Z X Y Z X Y Z TRANSLATION FUNCTIONS 1 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 1 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 1 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 2 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 2 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 2 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 3 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 3 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 4 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 4 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 4 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 ROTATION FUNCTIONS 1 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 1 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 1 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 2 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 2 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 2 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 3 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 3 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 3 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 4 0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 4 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 4 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 REPRESENTATIONS RENUMBERED, COMPLEX CONJUGATE REPRESENTATIONS DELETED REP INDEX OF NUMBER OF PROJECTED FUNCTIONS NUMBER OF BASIS FUNCTIONS 1ST ROT 1ST BULK TRANS+ROT ROT ONLY BULK ONLY ALL LINEAR QUADRATIC 1 4 7 6 3 1 7 1 1 2 4 7 6 3 1 7 0 1 3 4 7 6 3 1 7 1 1 4 4 7 6 3 3 9 1 3 MAXIMUM PROJECTED ARRAY SIZE = 81 1 CAR1 -0.462074 0.665310 -0.000212 Next 2 Limit 4 2 OXY1 2.009746 0.665310 -0.000212 Next 3 Limit 4 3 OXY2 -1.748779 -1.252002 -0.000212 Next 4 Limit 4 4 HPD1 2.591916 -1.170048 -0.088961 Next 5 Limit 4 5 HYD2 -1.228084 2.554445 0.098207 Next 0 Limit 4 Local axes from input dataset Local axis set for molecule: 1 x=> -0.586808 -0.456726 -0.668624 y=> -0.799567 0.196443 0.567541 z=> -0.127864 0.867647 -0.480457 Atom positions in local axis system for molecule 1 basis No. Species x y z (Angstroms) Mass 1 CAR1 -0.243476 0.348784 -0.000271 12.011000 5 OXY1 1.064555 0.348784 -0.000271 15.999400 9 OXY2 -0.924371 -0.665815 -0.000271 15.999400 13 HPD1 1.325009 -0.472326 -0.039976 1.007900 17 HYD2 -0.648831 1.348471 0.051810 1.007900 basis No. Species x y z (AU) Mass 1 CAR1 -0.460103 0.659106 -0.000512 12.011000 5 OXY1 2.011719 0.659106 -0.000512 15.999400 9 OXY2 -1.746808 -1.258208 -0.000512 15.999400 13 HPD1 2.503905 -0.892567 -0.075544 1.007900 17 HYD2 -1.226114 2.548242 0.097908 1.007900 Local axis set for molecule: 2 x=> 0.586808 -0.456726 -0.668624 y=> 0.799567 0.196443 0.567541 z=> -0.127864 -0.867647 0.480457 Atom positions in local axis system for molecule 2 basis No. Species x y z (Angstroms) Mass 2 CAI1 -0.243476 0.348784 0.000271 12.011000 6 OXI1 1.064555 0.348784 0.000271 15.999400 10 OXI2 -0.924371 -0.665815 0.000271 15.999400 14 HPI1 1.325009 -0.472326 0.039976 1.007900 18 HYI2 -0.648831 1.348471 -0.051810 1.007900 basis No. Species x y z (AU) Mass 2 CAI1 -0.460103 0.659106 0.000512 12.011000 6 OXI1 2.011719 0.659106 0.000512 15.999400 10 OXI2 -1.746808 -1.258208 0.000512 15.999400 14 HPI1 2.503905 -0.892567 0.075544 1.007900 18 HYI2 -1.226114 2.548242 -0.097908 1.007900 Local axis set for molecule: 3 x=> -0.586808 0.456726 -0.668624 y=> -0.799567 -0.196443 0.567541 z=> 0.127864 0.867647 0.480457 Atom positions in local axis system for molecule 3 basis No. Species x y z (Angstroms) Mass 3 CAI1 -0.243476 0.348784 0.000271 12.011000 7 OXI1 1.064555 0.348784 0.000271 15.999400 11 OXI2 -0.924371 -0.665815 0.000271 15.999400 15 HPI1 1.325009 -0.472326 0.039976 1.007900 19 HYI2 -0.648831 1.348471 -0.051810 1.007900 basis No. Species x y z (AU) Mass 3 CAI1 -0.460103 0.659106 0.000512 12.011000 7 OXI1 2.011719 0.659106 0.000512 15.999400 11 OXI2 -1.746808 -1.258208 0.000512 15.999400 15 HPI1 2.503905 -0.892567 0.075544 1.007900 19 HYI2 -1.226114 2.548242 -0.097908 1.007900 Local axis set for molecule: 4 x=> 0.586808 0.456726 -0.668624 y=> 0.799567 -0.196443 0.567541 z=> 0.127864 -0.867647 -0.480457 Atom positions in local axis system for molecule 4 basis No. Species x y z (Angstroms) Mass 4 CAR1 -0.243476 0.348784 -0.000271 12.011000 8 OXY1 1.064555 0.348784 -0.000271 15.999400 12 OXY2 -0.924371 -0.665815 -0.000271 15.999400 16 HPD1 1.325009 -0.472326 -0.039976 1.007900 20 HYD2 -0.648831 1.348471 0.051810 1.007900 basis No. Species x y z (AU) Mass 4 CAR1 -0.460103 0.659106 -0.000512 12.011000 8 OXY1 2.011719 0.659106 -0.000512 15.999400 12 OXY2 -1.746808 -1.258208 -0.000512 15.999400 16 HPD1 2.503905 -0.892567 -0.075544 1.007900 20 HYD2 -1.226114 2.548242 0.097908 1.007900 End of file unit number 15 Program terminating TOTAL TIME = 0.25000