2 TEST FOR FORCE CALCULATION
3 ROOTS SHOULD BE WITHIN ONE CM**(-1) OF 1210, 1215, 1490, 2114, 3256, 3302.
4 H 0.000000 0 0.000000 0 0.000000 0 0 0 0 -0.0009
5 C 1.106143 1 0.000000 0 0.000000 0 1 0 0 0.2920
6 H 1.106078 1 113.047446 1 0.000000 0 2 1 0 -0.0008
7 O 1.216552 1 123.459523 1 180.002569 1 2 1 3 -0.2903
8 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
9 T=3 FORCE NOINTER NOXYZ SYMMETRY
10 FORCE CALCULATION OF FORMALDEHYDE
11 HIGHEST FREQUENCY SHOULD BE 3303 CM(-1)
12 XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
13 H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0010
14 C 1.106004 1 180.000000 0 0.000000 0 2 1 0 0.2922
15 H 1.106004 0 112.940520 1 180.000000 0 3 2 1 -0.0010
16 O 1.216533 1 123.529882 1 180.000000 0 3 2 4 -0.2902
17 XX 0.970000 1 118.281126 1 180.000000 0 3 2 4
18 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
21 t=1h RESTART FORCE NOINTER NOXYZ SYMMETRY
22 FORCE CALCULATION OF FORMALDEHYDE
23 HIGHEST FREQUENCY SHOULD BE 3303 CM(-1)
24 XX 0.000000 0 0.000000 0 0.000000 0 0 0 0
25 H 1.000000 0 0.000000 0 0.000000 0 1 0 0 -0.0010
26 C 1.106004 1 180.000000 0 0.000000 0 2 1 0 0.2922
27 H 1.106004 0 112.940520 1 180.000000 0 3 2 1 -0.0010
28 O 1.216533 1 123.529882 1 180.000000 0 3 2 4 -0.2902
29 XX 0.970000 1 118.281126 1 180.000000 0 3 2 4
30 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
33 FORCE ISOTOPE thermo(298,298) rot=5
34 FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL)
35 HIGHEST FREQUENCY SHOULD BE 3450 +/- 1.0 CM(-1)
36 C 0.000000 0 0.000000 0 0.000000 0 0 0 0
37 C 1.479146 1 0.000000 0 0.000000 0 1 0 0
38 H 1.109475 1 111.328433 1 0.000000 0 2 1 0
39 H 1.109470 1 111.753160 1 120.288410 1 2 1 3
40 H 1.109843 1 110.103163 1 240.205278 1 2 1 3
41 H 1.082055 1 121.214083 1 38.110989 1 1 2 3
42 H 1.081797 1 121.521232 1 217.450268 1 1 2 3
43 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
45 FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL)
46 HIGHEST FREQUENCY SHOULD BE 3450 +/- 1.0 CM(-1)
47 C 0.000000 0 0.000000 0 0.000000 0 0 0 0
48 C 1.479146 1 0.000000 0 0.000000 0 1 0 0
49 H 1.109475 1 111.328433 1 0.000000 0 2 1 0
50 H 1.109470 1 111.753160 1 120.288410 1 2 1 3
51 H 1.109843 1 110.103163 1 240.205278 1 2 1 3
52 H 1.082055 1 121.214083 1 38.110989 1 1 2 3
53 H 1.081797 1 121.521232 1 217.450268 1 1 2 3
54 0 0.000000 0 0.000000 0 0.000000 0 0 0 0
56 FORCE CALCULATION ON ETHYL RADICAL (NON-VARIATIONAL)
57 HIGHEST FREQUENCY SHOULD BE 3450 +/-1.0 CM(-1)
58 C 0.000000 0 0.000000 0 0.000000 0 0 0 0
59 C 1.479146 1 0.000000 0 0.000000 0 1 0 0
60 H 1.109475 1 111.328433 1 0.000000 0 2 1 0
61 H 1.109470 1 111.753160 1 120.288410 1 2 1 3
62 H 1.109843 1 110.103163 1 240.205278 1 2 1 3
63 H 1.082055 1 121.214083 1 38.110989 1 1 2 3
64 H 1.081797 1 121.521232 1 217.450268 1 1 2 3
65 0 0.000000 0 0.000000 0 0.000000 0 0 0 0