1echo 2start h2o_opt_dat 3 4geometry h2o_c1 units angstroms 5 symmetry c1 6 zmatrix 7 O 8 H 1 OH1 9 H 1 OH2 2 HOH 10 variables 11 HOH 108.0 12 OH1 1.2 13 constants 14 OH2 1.2 15 end 16end 17 18geometry h2o_c2v units angstroms 19 zmatrix 20 O 21 H 1 OH1 22 H 1 OH2 2 HOH 23 variables 24 HOH 108.0 25 OH1 1.2 26 constants 27 OH2 1.2 28 end 29end 30 31geometry h2o_cs units angstroms 32 zmatrix 33 O 34 H 1 OH1 35 H1 1 OH2 2 HOH 36 variables 37 HOH 108.0 38 OH1 1.2 39 constants 40 OH2 1.2 41 end 42end 43 44geometry h2o_cart units angstrom 45 O 0.00000000 0.00000000 -0.14106846 46 H -0.97082039 0.00000000 0.56427384 47 H 0.97082039 0.00000000 0.56427384 48end 49 50geometry h2o_cart adjust 51 zcoord 52 bond 1 3 1.2 r constant 53 end 54end 55 56 57basis 58 * library 6-31G* 59end 60 61driver 62 clear 63end 64 65set geometry h2o_c1 66task scf optimize 67 68driver 69 clear 70end 71 72set geometry h2o_c2v 73task scf optimize 74 75driver 76 clear 77end 78 79set geometry h2o_cs 80task scf optimize 81 82driver 83 clear 84end 85 86set geometry h2o_cart 87task scf optimize 88