This journal is © The Owner Societies 1999 1 ***** SADDLE POINT LOCATED ***** ClNO3-HCl MP2 6-311++G(2D,2P) COORDINATES OF ALL ATOMS ARE (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 -2.6605029655 -0.0912955591 0.1714439636 N 7.0 -1.4633968365 -0.1509863541 0.0039980876 O 8.0 -0.6867825272 0.5911839653 0.7643577484 O 8.0 -0.9227097317 -0.9371747741 -0.8420500611 CL 17.0 0.9606678199 1.4134157450 -0.2410134200 CL 17.0 1.5729588404 -1.1216049710 0.2104258443 H 1.0 0.1907345152 -1.0871516383 -0.4821495521 -------------------- INTERNAL COORDINATES -------------------- - - ATOMS - - COORDINATE COORDINATE NO. TYPE I J K L M N (BOHR,RAD) (ANG,DEG) ---------------------------------------------------------------- 1 STRETCH 2 1 2.2870090 1.2102331 2 STRETCH 3 2 2.4870498 1.3160902 3 BEND 3 2 1 2.0668318 118.4207406 4 STRETCH 4 2 2.4098506 1.2752381 5 BEND 4 2 1 2.1431239 122.7919567 6 TORSION 4 2 1 3 3.0952245 177.3432998 7 STRETCH 5 3 3.9643411 2.0978391 8 BEND 5 3 2 1.9905669 114.0510798 9 TORSION 5 3 2 1 -2.4721753 -141.6452103 10 STRETCH 6 5 5.0015402 2.6467013 11 BEND 6 5 3 1.2917154 74.0098381 12 TORSION 6 5 3 2 -1.3493635 -77.3128358 13 STRETCH 7 6 2.9222960 1.5464126 14 BEND 7 6 5 1.2613743 72.2714219 15 TORSION 7 6 5 3 0.9093529 52.1020822 THE CURRENT FULLY SUBSTITUTED Z-MATRIX IS O N 1 1.2102331 O 2 1.3160902 1 118.4207406 O 2 1.2752381 1 122.7919567 3 177.3432998 0 CL 3 2.0978391 2 114.0510798 1 -141.6452103 0 CL 5 2.6467013 3 74.0098381 2 -77.3128358 0 H 6 1.5464126 5 72.2714219 3 52.1020822 0