This journal is © The Owner Societies 1999 1 ***** SADDLE POINT LOCATED ***** H2SO4*ClNO3 + HCl MP2 6-31G** COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -3.7939427133 -0.9551242314 0.1370527199 S 16.0 -2.5837407578 -0.1875123808 0.0290656256 O 8.0 -3.0196756509 1.3608677335 0.1879224020 O 8.0 -1.4002396142 -0.4040833293 0.8516168523 O 8.0 -2.1157700464 -0.2528457478 -1.5132991165 N 7.0 0.8225440977 1.1140030641 -0.1129062140 O 8.0 0.7529785550 0.2542961185 -1.0620124237 O 8.0 0.0052735273 2.0192679930 0.0111922154 O 8.0 1.8354166201 1.0625649717 0.7071442918 CL 17.0 2.3347279425 -0.9436730896 1.4177645826 CL 17.0 3.2777659470 -0.7847306619 -1.0204765058 H 1.0 -1.1517176001 -0.1009032226 -1.5354573639 H 1.0 -2.2155766367 1.8807103807 0.3595916395 H 1.0 1.9413660912 -0.2988021933 -1.1641198642 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 2.7158709 1.4371771 2 STRETCH 3 2 3.0545570 1.6164021 3 BEND 3 2 1 1.8516213 106.0900839 4 STRETCH 4 2 2.7541863 1.4574527 5 BEND 4 2 3 1.8816565 107.8109765 6 TORSION 4 2 3 1 -2.3561099 -134.9951546 7 STRETCH 5 2 3.0483536 1.6131193 8 BEND 5 2 3 1.7833977 102.1811613 9 TORSION 5 2 3 4 -1.9709880 -112.9292950 10 STRETCH 6 4 5.4033140 2.8593108 11 BEND 6 4 2 1.9411979 111.2224494 12 TORSION 6 4 2 1 2.9728973 170.3344697 13 STRETCH 7 6 2.4235233 1.2824734 14 BEND 7 6 4 1.4218124 81.4638503 15 TORSION 7 6 4 2 -1.2297036 -70.4568263 16 STRETCH 8 6 2.3166192 1.2259022 17 BEND 8 6 4 1.4097578 80.7731749 18 TORSION 8 6 4 2 0.9490720 54.3778184 19 STRETCH 9 6 2.4646544 1.3042390 20 BEND 9 6 4 1.9505381 111.7576004 21 TORSION 9 6 4 2 3.0004099 171.9108254 22 STRETCH 10 9 4.1312384 2.1861574 23 BEND 10 9 6 2.0019806 114.7050365 24 TORSION 10 9 6 4 0.8222199 47.1097297 25 STRETCH 11 7 5.1599740 2.7305408 26 BEND 11 7 6 1.7656967 101.1669696 27 TORSION 11 7 6 9 -0.2383165 -13.6545299 28 STRETCH 12 5 1.8447584 0.9762042 29 BEND 12 5 2 1.8774716 107.5711976 30 TORSION 12 5 2 1 -2.7099963 -155.2713495 31 STRETCH 13 3 1.8382692 0.9727702 32 BEND 13 3 2 1.8821186 107.8374497 33 TORSION 13 3 2 1 2.8791877 164.9653052 34 STRETCH 14 7 2.4845467 1.3147656 35 BEND 14 7 6 1.8654932 106.8848853 36 TORSION 14 7 6 8 2.8137139 161.2139333