benzonitrile 13 1.8850000 -1.0360000 -0.1120000 2.9210000 -1.6310000 0.6080000 2.8780000 -1.6520000 2.0020000 1.8000000 -1.0790000 2.6760000 0.7640000 -0.4840000 1.9550000 0.8070000 -0.4630000 0.5610000 1.7560000 -1.1010000 4.1040000 1.7200000 -1.1180000 5.2650000 1.9170000 -1.0210000 -1.1980000 3.7610000 -2.0780000 0.0840000 3.6930000 -2.1190000 2.5500000 -0.0840000 -0.0330000 2.4660000 -0.0010000 -0.0010000 0.0000000