This journal is © The Owner Societies 1999 1 ***** SADDLE POINT LOCATED ***** H2SO4*HCl + ClNO3 MP2 6-31G** sadpoint COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -3.3758072250 -1.1903227066 0.4482955383 S 16.0 -2.2929033974 -0.6639774947 -0.3515002764 O 8.0 -2.8485719588 -0.3564218489 -1.8433783400 O 8.0 -1.5279208861 0.5157759554 0.0024939976 O 8.0 -1.2925790667 -1.8882076043 -0.6103741767 N 7.0 1.9715488467 1.8854317427 0.8038906558 O 8.0 0.8328894168 1.8810882620 0.1715168928 O 8.0 2.4267106494 2.9237915539 1.2422653841 O 8.0 2.6435112608 0.7730940042 0.9324141929 CL 17.0 1.4719125337 -0.8980107673 1.3149101051 CL 17.0 1.3638643896 -0.4221728183 -1.3747023511 H 1.0 -0.4421086748 -1.5271928762 -0.9527320265 H 1.0 -3.5491674431 -1.0016161327 -2.0369583697 H 1.0 0.8057696107 1.0057027755 -0.4016408200 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 2.7315486 1.4454734 2 STRETCH 3 2 3.0640718 1.6214371 3 BEND 3 2 1 1.8980324 108.7492461 4 STRETCH 4 2 2.7399909 1.4499408 5 BEND 4 2 3 1.8246217 104.5431214 6 TORSION 4 2 3 1 -2.3394148 -134.0385972 7 STRETCH 5 2 3.0273409 1.6019999 8 BEND 5 2 3 1.7826373 102.1375931 9 TORSION 5 2 3 4 -1.9893185 -113.9795527 10 STRETCH 6 4 7.2611924 3.8424578 11 BEND 6 4 2 2.5347468 145.2302954 12 TORSION 6 4 2 1 2.1009348 120.3746981 13 STRETCH 7 6 2.4613351 1.3024825 14 BEND 7 6 4 0.4541454 26.0206175 15 TORSION 7 6 4 2 2.2425495 128.4886198 16 STRETCH 8 6 2.2970362 1.2155393 17 BEND 8 6 4 2.3756662 136.1156483 18 TORSION 8 6 4 2 -2.9570959 -169.4291138 19 STRETCH 9 6 2.4677731 1.3058894 20 BEND 9 6 4 1.7574143 100.6924247 21 TORSION 9 6 4 2 -0.1931196 -11.0649403 22 STRETCH 10 9 3.9238730 2.0764243 23 BEND 10 9 6 1.9968820 114.4129115 24 TORSION 10 9 6 4 -0.3549242 -20.3356611 25 STRETCH 11 7 5.3375109 2.8244893 26 BEND 11 7 6 1.6751467 95.9788382 27 TORSION 11 7 6 9 -0.4205143 -24.0936957 28 STRETCH 12 5 1.8619703 0.9853123 29 BEND 12 5 2 1.8913801 108.3680991 30 TORSION 12 5 2 1 -2.8977211 -166.0271906 31 STRETCH 13 3 1.8366182 0.9718966 32 BEND 13 3 2 1.8800841 107.7208862 33 TORSION 13 3 2 1 -0.5491062 -31.4614679 34 STRETCH 14 7 1.9779438 1.0466829 35 BEND 14 7 6 1.8663873 106.9361128 36 TORSION 14 7 6 8 2.7879296 159.7365989