Gaussian_output_processing/opt.gjf at master · salmanak31/Gaussian_output_processing · GitHub

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%nprocshared=12
%chk=stuff.chk
#p opt=modredundant freq wb97xd/gen nosymm

Monopodal Ti

0 1
Ti	3.14666682	-1.48021583	0.19564371
Cl	3.64355583	-3.11713283	1.74796586
Cl	5.06880555	-0.88707658	-0.93999203
Cl	2.28888533	0.37185226	1.27738059
Ti	0.67397768	1.49346426	-0.13624422
Cl	2.77935092	1.94280184	-0.97385945
Cl	-0.86773273	2.89234535	-1.13742388
Cl	0.66277209	1.84373027	2.14701839
Si	-1.215946	-0.985817	-1.890946
O	-0.307709	-0.061361	-0.918741
O	-0.88143	-2.58032	-1.72035
Si	0.392853	-3.464143	-1.277789
O	1.50972	-2.415759	-0.696869
O(Iso=100000000)	-2.810697102522834	-0.7390619358764426	-1.5566035717447977
O(Iso=100000000)	-1.0059851449546071	-0.603617191592023	-3.480204866831176
O(Iso=100000000)	-0.034502392647161206	-4.579137145045535	-0.1419811707922738
O(Iso=100000000)	1.0040448787456957	-4.324607468687281	-2.543470391773625
H(Iso=100000000)	-3.371743280151854	-1.2695165181937726	-2.1203243560577527
H(Iso=100000000)	-1.567031322583627	-1.1340717739093529	-4.04392565114413
H(Iso=100000000)	-0.7286530324561364	-5.130053847359392	-0.5005640431724477
H(Iso=100000000)	0.3098942389367205	-4.875524171001137	-2.9020532641537993

14 F
15 F
16 F
17 F
18 F
19 F
20 F
21 F

Cl Si O H 0
TZVP
****
Ti     0
S   8   1.00
 211575.6902500              0.23318151011E-03
  31714.9450580              0.18079690851E-02
   7217.5476543              0.93984311352E-02
   2042.9394247              0.38156853618E-01
    665.12896208             0.12374757197
    238.74942264             0.29208551143
     92.508691001            0.41226800855
     36.403919209            0.21090534061
S   4   1.00
    232.72624607            -0.24920140738E-01
     71.791209711           -0.11746490087
     11.158534615            0.56503342318
      4.6548135416           0.56211101812
S   2   1.00
      6.8034629174          -0.23011425503
      1.1201076403           0.72103186735
S   1   1.00
      0.48080118839          1.0000000
S   1   1.00
      0.85157274977E-01            1.0000000
S   1   1.00
      0.32657477046E-01            1.0000000
P   6   1.00
   1063.1474732              0.24690839320E-02
    251.56507061             0.19773345523E-01
     80.408554854            0.90987976672E-01
     29.768193269            0.25559900413
     11.736830556            0.40489386764
      4.7142375230           0.23693402558
P   3   1.00
     17.796803704           -0.27878639615E-01
      2.4272698680           0.55672914668
      0.96823445537          1.0055447350
P   1   1.00
      0.37056694165          1.0000000
P   1   1.00
      0.1015610              1.0000000
D   4   1.00
     37.713384723            0.11513835092E-01
     10.692931184            0.67246343996E-01
      3.6728446990           0.21484207775
      1.3588590303           0.38890892779
D   1   1.00
      0.49213295253          1.0000000
D   1   1.00
      0.16330520653          1.0000000
D   1   1.00
      0.0540000              1.0000000
F   1   1.00
      0.5620000              1.0000000
****