Symmetry Interface to DMACRYS (NEIGHCRYS) Version 2.0.8 Dated November 2013 . Needed for DMACRYS version 2.0.8 Run on 2014-07-21 17:33 LATTICE CENTRING TYPE P LATTICE CONSTANTS ARE A = 0.13235000E+02 B = 0.89650000E+01 C = 0.47852000E+01 ALPHA = 0.90000000E+02 BETA = 0.90000000E+02 GAMMA = 0.90000000E+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 0.27658196E+01 0.16935761E-15 0.16935761E-15 0.00000000E+00 0.18734849E+01 0.11471787E-15 0.00000000E+00 0.00000000E+00 0.10000000E+01 RECIPROCAL LATTICE VECTORS 0.36155648E+00 0.00000000E+00 0.00000000E+00 -0.32683658E-16 0.53376464E+00 0.00000000E+00 -0.61232340E-16 -0.61232340E-16 0.10000000E+01 TRANSFORMATION MATRICES 0.27658196E+01 0.16935761E-15 0.16935761E-15 0.00000000E+00 0.18734849E+01 0.11471787E-15 0.00000000E+00 0.00000000E+00 0.10000000E+01 0.36155648E+00 -0.32683658E-16 -0.61232340E-16 0.00000000E+00 0.53376464E+00 -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 1.382910 -1.000000 0.000000 0.000000 0.500000 2 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 1.000000 0.000000 0.000000 1.382910 1.000000 0.000000 0.000000 0.500000 3 0.000000 -1.000000 0.000000 0.936742 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 0.936742 0.000000 1.000000 0.000000 0.500000 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 0.00000 1.00000 1 0.00000 1.00000 0.00000 2 1.00000 0.00000 0.00000 3 QUADRATIC BASIS FUNCTIONS XX YY ZZ YZ XZ XY REP 0.00000 0.00000 0.00000 0.00000 0.00000 1.00000 1 0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 2 0.00000 0.00000 0.00000 1.00000 0.00000 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 0.00000 0.00000 1.00000 1 0.00000 1.00000 0.00000 2 1.00000 0.00000 0.00000 3 BASIS ATOMS. CORES BASIS ATOMS FOR ELEMENT C_ BASIS ATOM TYPE C_ 1____ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 1 1 4 2.59323247 1.41316967 0.55650000 1.55549695 0.46031524 0.05650000 1.21032266 1.39705770 0.44350000 0.17258714 0.47642721 0.94350000 BASIS ATOMS FOR ELEMENT C_ BASIS ATOM TYPE C_ 2____ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 2 1 4 2.47623830 1.16174799 0.65140000 1.67249112 0.71173692 0.15140000 1.09332849 1.64847937 0.34860000 0.28958131 0.22500554 0.84860000 BASIS ATOMS FOR ELEMENT C_ BASIS ATOM TYPE C_ 3____ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 3 1 4 2.27350372 1.15818837 0.84870000 1.87522570 0.71529654 0.34870000 0.89059391 1.65203900 0.15130000 0.49231589 0.22144592 0.65130000 BASIS ATOMS FOR ELEMENT C_ BASIS ATOM TYPE C_ 4____ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 4 1 4 2.16536017 1.40904800 0.94290000 1.98336924 0.46443691 0.44290000 0.78245037 1.40117937 0.05710000 0.60045944 0.47230555 0.55710000 BASIS ATOMS FOR ELEMENT C_ BASIS ATOM TYPE C_ 5____ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 5 1 4 2.26244044 1.65522392 0.85070000 1.88628897 0.21826099 0.35070000 0.87953064 1.15500345 0.14930000 0.50337917 0.71848146 0.64930000 BASIS ATOMS FOR ELEMENT C_ BASIS ATOM TYPE C_ 6____ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 6 1 4 2.47955728 1.65447453 0.65910000 1.66917213 0.21901039 0.15910000 1.09664748 1.15575284 0.34090000 0.28626233 0.71773207 0.84090000 BASIS ATOMS FOR ELEMENT C_ BASIS ATOM TYPE C_ 7____ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 7 1 4 0.06389043 1.40829861 0.35180000 1.31901937 0.46518630 0.85180000 1.44680024 1.40192876 0.64820000 2.70192918 0.47155615 0.14820000 BASIS ATOMS FOR ELEMENT F_ BASIS ATOM TYPE F_ 8____ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 8 1 4 1.95604294 1.40492634 0.13500000 2.19268647 0.46855858 0.63500000 0.57313314 1.40530103 0.86500000 0.80977667 0.46818388 0.36500000 BASIS ATOMS FOR ELEMENT H_ BASIS ATOM TYPE H_ 9____ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 9 1 4 2.53929898 0.99350905 0.57700000 1.60943043 0.87997586 0.07700000 1.15638918 1.81671832 0.42300000 0.22652063 0.05676659 0.92300000 BASIS ATOMS FOR ELEMENT H_ BASIS ATOM TYPE H_ 10___ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 10 1 4 2.20823038 0.98957473 0.92000000 1.94049904 0.88391018 0.42000000 0.82532057 1.82065264 0.08000000 0.55758923 0.05283227 0.58000000 BASIS ATOMS FOR ELEMENT H_ BASIS ATOM TYPE H_ 11___ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 11 1 4 2.18610382 1.82233877 0.91400000 1.96262560 0.05114614 0.41400000 0.80319401 0.98788859 0.08600000 0.57971579 0.88559632 0.58600000 BASIS ATOMS FOR ELEMENT H_ BASIS ATOM TYPE H_ 12___ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 12 1 4 2.55063884 1.82477430 0.59780000 1.59809057 0.04871061 0.09780000 1.16772904 0.98545306 0.40220000 0.21518077 0.88803185 0.90220000 BASIS ATOMS FOR ELEMENT H_ BASIS ATOM TYPE H_ 13___ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 13 1 4 0.21407444 1.29795035 0.42590000 1.16883537 0.57553456 0.92590000 1.59698424 1.51227702 0.57410000 2.55174517 0.36120789 0.07410000 BASIS ATOMS FOR ELEMENT H_ BASIS ATOM TYPE H_ 14___ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 14 1 4 0.12805745 1.59564710 0.31940000 1.25485236 0.27783781 0.81940000 1.51096725 1.21458027 0.68060000 2.63776216 0.65890464 0.18060000 BASIS ATOMS FOR ELEMENT H_ BASIS ATOM TYPE H_ 15___ NUMBER SYMMETRY TYPE MEMBERS X Y Z X Y Z X Y Z X Y Z 15 1 4 0.00110633 1.32830080 0.17890000 1.38180348 0.54518411 0.67890000 1.38401613 1.48192657 0.82110000 2.76471328 0.39155835 0.32110000 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 ATOMS. CORES BASIS ATOMS FOR ELEMENT CO X Y Z X Y Z X Y Z 1 1 4 2.36624667 1.40788354 0.76179476 1.78248275 0.46560137 0.26179476 0.98333686 1.40234383 0.23820524 0.39957294 0.47114109 0.73820524 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 Number of asymmetric units in primitive cell 4 BASIS SYMMETRY TYPE NUMBER 1 NOREP X Y Z X Y Z X Y Z TRANSLATION FUNCTIONS 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 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 -0.50000000 0.00000000 1 -0.50000000 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 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 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 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 Inequivalent basis atoms atom atomic name input molecule invert index number name number flag 1 6 C_F1_1____1____ C1 1 F 2 6 C_F1_2____2____ C2 1 F 3 6 C_F1_3____3____ C3 1 F 4 6 C_F1_4____4____ C4 1 F 5 6 C_F1_5____5____ C5 1 F 6 6 C_F1_6____6____ C6 1 F 7 6 C_F1_7____7____ C7 1 F 8 9 F_F1_1____8____ F1 1 F 9 1 H_F1_1____9____ H1 1 F 10 1 H_F1_2____10___ H2 1 F 11 1 H_F1_3____11___ H3 1 F 12 1 H_F1_4____12___ H4 1 F 13 1 H_F1_5____13___ H5 1 F 14 1 H_F1_6____14___ H6 1 F 15 1 H_F1_7____15___ H7 1 F atom name coordinates index orthonormal crystallographic 1 C_F1_1____1____ 0.25932325E+01 0.14131697E+01 0.55650000E+00 0.93760000E+00 0.75430000E+00 -0.44350000E+00 2 C_F1_2____2____ 0.24762383E+01 0.11617480E+01 0.65140000E+00 0.89530000E+00 0.62010000E+00 -0.34860000E+00 3 C_F1_3____3____ 0.22735037E+01 0.11581884E+01 0.84870000E+00 0.82200000E+00 0.61820000E+00 -0.15130000E+00 4 C_F1_4____4____ 0.21653602E+01 0.14090480E+01 0.94290000E+00 0.78290000E+00 0.75210000E+00 -0.57100000E-01 5 C_F1_5____5____ 0.22624404E+01 0.16552239E+01 0.85070000E+00 0.81800000E+00 0.88350000E+00 -0.14930000E+00 6 C_F1_6____6____ 0.24795573E+01 0.16544745E+01 0.65910000E+00 0.89650000E+00 0.88310000E+00 -0.34090000E+00 7 C_F1_7____7____ 0.63890433E-01 0.14082986E+01 0.35180000E+00 0.10231000E+01 0.75170000E+00 -0.64820000E+00 8 F_F1_1____8____ 0.19560429E+01 0.14049263E+01 0.13500000E+00 0.70722000E+00 0.74990000E+00 0.13500000E+00 9 H_F1_1____9____ 0.25392990E+01 0.99350905E+00 0.57700000E+00 0.91810000E+00 0.53030000E+00 -0.42300000E+00 10 H_F1_2____10___ 0.22082304E+01 0.98957473E+00 0.92000000E+00 0.79840000E+00 0.52820000E+00 -0.80000000E-01 11 H_F1_3____11___ 0.21861038E+01 0.18223388E+01 0.91400000E+00 0.79040000E+00 0.97270000E+00 -0.86000000E-01 12 H_F1_4____12___ 0.25506388E+01 0.18247743E+01 0.59780000E+00 0.92220000E+00 0.97400000E+00 -0.40220000E+00 13 H_F1_5____13___ 0.21407444E+00 0.12979503E+01 0.42590000E+00 0.10774000E+01 0.69280000E+00 -0.57410000E+00 14 H_F1_6____14___ 0.12805745E+00 0.15956471E+01 0.31940000E+00 0.10463000E+01 0.85170000E+00 -0.68060000E+00 15 H_F1_7____15___ 0.11063278E-02 0.13283008E+01 0.17890000E+00 0.10004000E+01 0.70900000E+00 -0.82110000E+00 Equivalent basis atoms atom atomic name input molecule invert index number name number flag 1 6 C_F1_1____1____ C1 1 F 2 6 C_F1_1____16___ C1 2 F 3 6 C_F1_1____17___ C1 3 F 4 6 C_F1_1____18___ C1 4 F 5 6 C_F1_2____2____ C2 1 F 6 6 C_F1_2____19___ C2 2 F 7 6 C_F1_2____20___ C2 3 F 8 6 C_F1_2____21___ C2 4 F 9 6 C_F1_3____3____ C3 1 F 10 6 C_F1_3____22___ C3 2 F 11 6 C_F1_3____23___ C3 3 F 12 6 C_F1_3____24___ C3 4 F 13 6 C_F1_4____4____ C4 1 F 14 6 C_F1_4____25___ C4 2 F 15 6 C_F1_4____26___ C4 3 F 16 6 C_F1_4____27___ C4 4 F 17 6 C_F1_5____5____ C5 1 F 18 6 C_F1_5____28___ C5 2 F 19 6 C_F1_5____29___ C5 3 F 20 6 C_F1_5____30___ C5 4 F 21 6 C_F1_6____6____ C6 1 F 22 6 C_F1_6____31___ C6 2 F 23 6 C_F1_6____32___ C6 3 F 24 6 C_F1_6____33___ C6 4 F 25 6 C_F1_7____7____ C7 1 F 26 6 C_F1_7____34___ C7 2 F 27 6 C_F1_7____35___ C7 3 F 28 6 C_F1_7____36___ C7 4 F 29 9 F_F1_1____8____ F1 1 F 30 9 F_F1_1____37___ F1 2 F 31 9 F_F1_1____38___ F1 3 F 32 9 F_F1_1____39___ F1 4 F 33 1 H_F1_1____9____ H1 1 F 34 1 H_F1_1____40___ H1 2 F 35 1 H_F1_1____41___ H1 3 F 36 1 H_F1_1____42___ H1 4 F 37 1 H_F1_2____10___ H2 1 F 38 1 H_F1_2____43___ H2 2 F 39 1 H_F1_2____44___ H2 3 F 40 1 H_F1_2____45___ H2 4 F 41 1 H_F1_3____11___ H3 1 F 42 1 H_F1_3____46___ H3 2 F 43 1 H_F1_3____47___ H3 3 F 44 1 H_F1_3____48___ H3 4 F 45 1 H_F1_4____12___ H4 1 F 46 1 H_F1_4____49___ H4 2 F 47 1 H_F1_4____50___ H4 3 F 48 1 H_F1_4____51___ H4 4 F 49 1 H_F1_5____13___ H5 1 F 50 1 H_F1_5____52___ H5 2 F 51 1 H_F1_5____53___ H5 3 F 52 1 H_F1_5____54___ H5 4 F 53 1 H_F1_6____14___ H6 1 F 54 1 H_F1_6____55___ H6 2 F 55 1 H_F1_6____56___ H6 3 F 56 1 H_F1_6____57___ H6 4 F 57 1 H_F1_7____15___ H7 1 F 58 1 H_F1_7____58___ H7 2 F 59 1 H_F1_7____59___ H7 3 F 60 1 H_F1_7____60___ H7 4 F atom name coordinates index orthonormal crystallographic 1 C_F1_1____1____ 0.25932325E+01 0.14131697E+01 0.55650000E+00 0.93760000E+00 0.75430000E+00 -0.44350000E+00 2 C_F1_1____16___ 0.15554969E+01 0.46031524E+00 0.56500000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 C_F1_1____17___ 0.12103227E+01 0.13970577E+01 0.44350000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 C_F1_1____18___ 0.17258714E+00 0.47642721E+00 0.94350000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 5 C_F1_2____2____ 0.24762383E+01 0.11617480E+01 0.65140000E+00 0.89530000E+00 0.62010000E+00 -0.34860000E+00 6 C_F1_2____19___ 0.16724911E+01 0.71173692E+00 0.15140000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 7 C_F1_2____20___ 0.10933285E+01 0.16484794E+01 0.34860000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 8 C_F1_2____21___ 0.28958131E+00 0.22500554E+00 0.84860000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 9 C_F1_3____3____ 0.22735037E+01 0.11581884E+01 0.84870000E+00 0.82200000E+00 0.61820000E+00 -0.15130000E+00 10 C_F1_3____22___ 0.18752257E+01 0.71529654E+00 0.34870000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 11 C_F1_3____23___ 0.89059391E+00 0.16520390E+01 0.15130000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 12 C_F1_3____24___ 0.49231589E+00 0.22144592E+00 0.65130000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 13 C_F1_4____4____ 0.21653602E+01 0.14090480E+01 0.94290000E+00 0.78290000E+00 0.75210000E+00 -0.57100000E-01 14 C_F1_4____25___ 0.19833692E+01 0.46443691E+00 0.44290000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 15 C_F1_4____26___ 0.78245037E+00 0.14011794E+01 0.57100000E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 16 C_F1_4____27___ 0.60045944E+00 0.47230555E+00 0.55710000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 17 C_F1_5____5____ 0.22624404E+01 0.16552239E+01 0.85070000E+00 0.81800000E+00 0.88350000E+00 -0.14930000E+00 18 C_F1_5____28___ 0.18862890E+01 0.21826099E+00 0.35070000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 19 C_F1_5____29___ 0.87953064E+00 0.11550034E+01 0.14930000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 20 C_F1_5____30___ 0.50337917E+00 0.71848146E+00 0.64930000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 21 C_F1_6____6____ 0.24795573E+01 0.16544745E+01 0.65910000E+00 0.89650000E+00 0.88310000E+00 -0.34090000E+00 22 C_F1_6____31___ 0.16691721E+01 0.21901039E+00 0.15910000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 23 C_F1_6____32___ 0.10966475E+01 0.11557528E+01 0.34090000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 24 C_F1_6____33___ 0.28626233E+00 0.71773207E+00 0.84090000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 25 C_F1_7____7____ 0.28297100E+01 0.14082986E+01 0.35180000E+00 0.10231000E+01 0.75170000E+00 -0.64820000E+00 26 C_F1_7____34___ 0.13190194E+01 0.46518630E+00 -0.14820000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 27 C_F1_7____35___ 0.14468002E+01 0.14019288E+01 0.64820000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 28 C_F1_7____36___ -0.63890433E-01 0.47155615E+00 0.11482000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 29 F_F1_1____8____ 0.19560429E+01 0.14049263E+01 0.11350000E+01 0.70722000E+00 0.74990000E+00 0.13500000E+00 30 F_F1_1____37___ 0.21926865E+01 0.46855858E+00 0.63500000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 31 F_F1_1____38___ 0.57313314E+00 0.14053010E+01 -0.13500000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 32 F_F1_1____39___ 0.80977667E+00 0.46818388E+00 0.36500000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 33 H_F1_1____9____ 0.25496300E+01 0.96594692E+00 0.56481125E+00 0.91810000E+00 0.53030000E+00 -0.42300000E+00 34 H_F1_1____40___ 0.15990994E+01 0.90753800E+00 0.64811249E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 35 H_F1_1____41___ 0.11667202E+01 0.18442805E+01 0.43518875E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 36 H_F1_1____42___ 0.21618956E+00 0.29204460E-01 0.93518875E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 37 H_F1_2____10___ 0.21974951E+01 0.96184346E+00 0.93172645E+00 0.79840000E+00 0.52820000E+00 -0.80000000E-01 38 H_F1_2____43___ 0.19512343E+01 0.91164145E+00 0.43172645E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 39 H_F1_2____44___ 0.81458531E+00 0.18483839E+01 0.68273551E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 40 H_F1_2____45___ 0.56832450E+00 0.25101009E-01 0.56827355E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 41 H_F1_3____11___ 0.21735333E+01 0.18498578E+01 0.92442371E+00 0.79040000E+00 0.97270000E+00 -0.86000000E-01 42 H_F1_3____46___ 0.19751961E+01 0.23627066E-01 0.42442371E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 43 H_F1_3____47___ 0.79062354E+00 0.96036952E+00 0.75576287E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 44 H_F1_3____48___ 0.59228626E+00 0.91311539E+00 0.57557629E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 45 H_F1_4____12___ 0.25622884E+01 0.18526847E+01 0.58775356E+00 0.92220000E+00 0.97400000E+00 -0.40220000E+00 46 H_F1_4____49___ 0.15864410E+01 0.20800215E-01 0.87753557E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 47 H_F1_4____50___ 0.11793786E+01 0.95754267E+00 0.41224644E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 48 H_F1_4____51___ 0.20353122E+00 0.91594224E+00 0.91224644E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 49 H_F1_5____13___ 0.29991891E+01 0.12837733E+01 0.43542007E+00 0.10774000E+01 0.69280000E+00 -0.57410000E+00 50 H_F1_5____52___ 0.11495403E+01 0.58971166E+00 -0.64579934E-01 0.00000000E+00 0.00000000E+00 0.00000000E+00 51 H_F1_5____53___ 0.16162793E+01 0.15264541E+01 0.56457993E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 52 H_F1_5____54___ -0.23336947E+00 0.34703080E+00 0.10645799E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 53 H_F1_6____14___ 0.29020815E+01 0.16196018E+01 0.31525729E+00 0.10463000E+01 0.85170000E+00 -0.68060000E+00 54 H_F1_6____55___ 0.12466479E+01 0.25388316E+00 -0.18474271E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 55 H_F1_6____56___ 0.15191717E+01 0.11906256E+01 0.68474271E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 56 H_F1_6____57___ -0.13626194E+00 0.68285930E+00 0.11847427E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 57 H_F1_7____15___ 0.27588712E+01 0.13180377E+01 0.15671832E+00 0.10004000E+01 0.70900000E+00 -0.82110000E+00 58 H_F1_7____58___ 0.13898582E+01 0.55544718E+00 -0.34328168E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 59 H_F1_7____59___ 0.13759614E+01 0.14921896E+01 0.84328168E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 60 H_F1_7____60___ 0.69483671E-02 0.38129527E+00 0.13432817E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 1 1 3 4 7 6 3 1 7 1 1 4 4 7 6 3 3 9 0 3 MAXIMUM PROJECTED ARRAY SIZE = 81