This journal is © The Owner Societies 1999 1 ***** EQUILIBRIUM GEOMETRY LOCATED ***** HSO4- * HCl * ClNO3 MP2 6-31++G** opt COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ S 16.0 3.2562073149 0.4519499179 0.0441942288 O 8.0 4.6936855578 0.6523345469 0.0981567696 O 8.0 2.3444305111 1.5895345983 0.0237139743 O 8.0 2.9634597186 -0.4935432844 -1.2268871271 O 8.0 2.8738095256 -0.5207344594 1.2701878532 H 1.0 2.0408518476 -0.8593976391 -1.1198282700 H 1.0 1.9614811130 -0.8833362533 1.0897923265 CL 17.0 0.3927207977 -1.6333654266 -0.0814041920 CL 17.0 -1.7398193972 -0.1043626453 -0.1532704645 O 8.0 -3.1475557701 1.0163493954 -0.2260439965 N 7.0 -4.3795740670 0.3983752018 0.0920885117 O 8.0 -4.4023244634 -0.7905560835 0.3758481264 O 8.0 -5.3072097802 1.2033650166 0.0310139045 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 2.7446015 1.4523807 2 STRETCH 3 1 2.7552796 1.4580313 3 BEND 3 1 2 2.1080826 120.7842383 4 STRETCH 4 1 3.0443400 1.6109955 5 BEND 4 1 2 1.8651730 106.8665424 6 TORSION 4 1 2 3 2.1967767 125.8660359 7 STRETCH 5 1 3.0443969 1.6110256 8 BEND 5 1 4 1.7751652 101.7094723 9 TORSION 5 1 4 3 2.0200389 115.7397043 10 STRETCH 6 4 1.8864315 0.9982566 11 BEND 6 4 1 1.8738386 107.3630426 12 TORSION 6 4 1 3 -1.1226275 -64.3218159 13 STRETCH 7 5 1.8862890 0.9981812 14 BEND 7 5 1 1.8741705 107.3820624 15 TORSION 7 5 1 4 -0.8977696 -51.4384086 16 STRETCH 8 7 3.9617843 2.0964861 17 BEND 8 7 5 2.7259127 156.1832956 18 TORSION 8 7 5 1 0.6583989 37.7234763 19 STRETCH 9 8 4.9605728 2.6250223 20 BEND 9 8 7 1.9985271 114.5071684 21 TORSION 9 8 7 5 -2.0104562 -115.1906556 22 STRETCH 10 9 3.4030881 1.8008368 23 BEND 10 9 8 3.0896304 177.0227823 24 TORSION 10 9 8 7 0.9001172 51.5729142 25 STRETCH 11 10 2.6731238 1.4145563 26 BEND 11 10 9 1.9821762 113.5703311 27 TORSION 11 10 9 8 -3.1280166 -179.2221507 28 STRETCH 12 11 2.3102584 1.2225362 29 BEND 12 11 10 2.0866388 119.5555958 30 TORSION 12 11 10 9 -0.0030173 -0.1728767 31 STRETCH 13 11 2.3238611 1.2297344 32 BEND 13 11 10 1.9389047 111.0910576 33 TORSION 13 11 10 9 3.1392746 179.8671869