1 $CONTRL SCFTYP=RHF RUNTYP=RAMAN NPRINT=3 $END
2 $BASIS  GBASIS=STO NGAUSS=3 $END
3 $GUESS  GUESS=HUCKEL $END
4 $DFT DFTTYP=B3LYP $END
5 $DATA
6divinylbenzene
7cnh  2
8
9 C           6.0  -1.3939882447   0.2213755683   0.0000000000
10 C           6.0  -0.4919705715   1.2868407086   0.0000000000
11 C           6.0   0.8733456137   1.0731470812   0.0000000000
12 H           1.0  -0.8715846529   2.3007508400   0.0000000000
13 H           1.0   1.5389282156   1.9253173698   0.0000000000
14 C           6.0   2.8621079750  -0.5097799325   0.0000000000
15 H           1.0   3.1070578958  -1.5662206184   0.0000000000
16 C           6.0   3.8375160019   0.3700444858   0.0000000000
17 H           1.0   3.6688910549   1.4371664215   0.0000000000
18 H           1.0   4.8733853301   0.0604752833   0.0000000000
19 $END
20 $GRAD
21E=     -379.7779551022  GMAX=   0.0000864  GRMS=   0.0000319
22C            6.   -1.7995615894E-05    1.9158670154E-05    0.0000000000E+00
23C            6.    1.7995615894E-05   -1.9158670154E-05    0.0000000000E+00
24C            6.    3.1884940495E-05    2.2902770195E-05    0.0000000000E+00
25C            6.   -3.1884940495E-05   -2.2902770195E-05    0.0000000000E+00
26C            6.   -9.2974613703E-06    8.8093494850E-06    0.0000000000E+00
27C            6.    9.2974613703E-06   -8.8093494850E-06    0.0000000000E+00
28H            1.    5.6719692633E-05   -4.2080198783E-05    0.0000000000E+00
29H            1.   -5.6719692633E-05    4.2080198783E-05    0.0000000000E+00
30H            1.    8.6435587465E-05   -1.5078950424E-05    0.0000000000E+00
31H            1.   -8.6435587465E-05    1.5078950424E-05    0.0000000000E+00
32C            6.   -2.3912014532E-05    1.1293724560E-06    0.0000000000E+00
33C            6.    2.3912014532E-05   -1.1293724560E-06    0.0000000000E+00
34H            1.    1.1324622539E-05    7.0277215692E-05    0.0000000000E+00
35H            1.   -1.1324622539E-05   -7.0277215692E-05    0.0000000000E+00
36C            6.   -2.1220930912E-05    1.8506404738E-05    0.0000000000E+00
37C            6.    2.1220930912E-05   -1.8506404738E-05    0.0000000000E+00
38H            1.    7.0190523556E-05    5.9968436196E-05    0.0000000000E+00
39H            1.   -7.0190523556E-05   -5.9968436196E-05    0.0000000000E+00
40H            1.   -1.3255225618E-05   -1.7520278577E-05    0.0000000000E+00
41H            1.    1.3255225618E-05    1.7520278577E-05    0.0000000000E+00
42 $END
43 $HESS
44ENERGY IS     -379.7779551022 E(NUC) IS      452.1260015068
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50 1  6 1.57081703E-03 0.00000000E+00 1.58418642E-02-2.65264829E-02 0.00000000E+00
51 1  7-3.74749650E-03-1.57650331E-03 0.00000000E+00-2.99706234E-01 6.14776329E-02
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122 7  6 1.34340259E-02 0.00000000E+00-1.94892662E-03 4.52492627E-03 0.00000000E+00
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75660  4 0.00000000E+00 0.00000000E+00-5.42266217E-04 0.00000000E+00 0.00000000E+00
75760  5 3.89796107E-04 0.00000000E+00 0.00000000E+00 2.39035971E-05 0.00000000E+00
75860  6 0.00000000E+00 2.56156276E-05 0.00000000E+00 0.00000000E+00 2.08821158E-04
75960  7 0.00000000E+00 0.00000000E+00 1.55664627E-05 0.00000000E+00 0.00000000E+00
76060  8 9.32767020E-03 0.00000000E+00 0.00000000E+00 3.27783088E-06 0.00000000E+00
76160  9 0.00000000E+00-1.21093215E-02 0.00000000E+00 0.00000000E+00-8.57892622E-06
76260 10 0.00000000E+00 0.00000000E+00-4.90706481E-02 0.00000000E+00 0.00000000E+00
76360 11-1.38236777E-05 0.00000000E+00 0.00000000E+00 4.07835369E-03 0.00000000E+00
76460 12 0.00000000E+00 1.62074542E-05 0.00000000E+00 0.00000000E+00 3.29931001E-02
765 $END
766