0 1 0 1 0 1 C 4.59600000 5.75300000 6.01400000 1 H 4.73300000 6.21900000 5.22200000 1 C 5.35100000 6.08500000 7.12400000 1 But: 0 1 C 4.59600000 5.75300000 6.01400000 1 H 4.73300000 6.21900000 5.22200000 1 C 5.35100000 6.08500000 7.12400000 1
Â
----- Original Message -----
From: Alex Fraser alex_fraser1984]-[yahoo.com
Sent: 07/27/12 03:21 PM
To: Manzetti, Sergio
Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds
Sent to CCL by: "Alex Fraser" [alex_fraser1984*yahoo.com] Dear All I am new in computational chemistry. I would like to run MP2 calculation on some iodinated organic compounds. I went through literature and found aug-cc-pVDZ-PP basis set best for iodine, whereas for the rest of the atoms in organic compounds(aug-cc-pVDZ was applied). the following job file was created but it does not work. ANY HELP will be much appreciated. %chk=a.chk #P MP2/genecp pseudo=read Counterpoise=2 scf=tight Int=grid=ultrafine 0 1 0 1 0 1 C 4.59600000 5.75300000 6.01400000 1 H 4.73300000 6.21900000 5.22200000 1 C 5.35100000 6.08500000 7.12400000 1 H 5.94900000 6.79500000 7.06600000 1 C 4.35500000 4.41900000 8.31000000 1 H 4.27200000 3.90800000 9.08400000 1 C 3.54800000 4.12500000 7.22000000 1 C 2.53100000 3.02400000 7.31200000 1 C 0.87500000 1.85000000 5.88300000 1 C 0.24000000 1.83700000 4.64000000 1 C -0.70200000 0.86700000 4.33000000 1 H -1.09600000 0.85800000 3.48800000 1 C -1.06000000 -0.08100000 5.25700000 1 H -1.70500000 -0.71800000 5.05100000 1 C -0.44800000 -0.08000000 6.50700000 1 H -0.68900000 -0.72000000 7.13800000 1 C 0.51600000 0.86700000 6.82100000 1 H 0.92700000 0.85000000 7.65600000 1 N 3.66500000 4.77500000 6.04200000 1 N 5.24900000 5.41500000 8.28400000 1 N 1.85500000 2.80400000 6.17800000 1 H 2.05500000 3.33100000 5.52900000 1 O 2.37800000 2.42400000 8.36200000 1 I 0.69900000 3.23700000 3.13000000 1 C 3.03100000 0.98500000 -2.37400000 2 H 3.16800000 0.51900000 -3.16600000 2 C 3.78600000 0.65400000 -1.26300000 2 H 4.38400000 -0.05700000 -1.32200000 2 C 2.79000000 2.31900000 -0.07700000 2 H 2.70700000 2.83000000 0.69600000 2 C 1.98300000 2.61300000 -1.16800000 2 C 0.96600000 3.71400000 -1.07500000 2 C -0.69000000 4.88800000 -2.50500000 2 C -1.32500000 4.90100000 -3.74800000 2 C -2.26700000 5.87200000 -4.05800000 2 H -2.66100000 5.88000000 -4.90000000 2 C -2.62500000 6.81900000 -3.13000000 2 H -3.27000000 7.45600000 -3.33700000 2 C -2.01300000 6.81800000 -1.88100000 2 H -2.25400000 7.45800000 -1.25000000 2 C -1.04900000 5.87200000 -1.56700000 2 H -0.63800000 5.88800000 -0.73100000 2 N 2.10000000 1.96300000 -2.34500000 2 N 3.68400000 1.32300000 -0.10400000 2 N 0.29000000 3.93400000 -2.20900000 2 H 0.49000000 3.40700000 -2.85900000 2 O 0.81300000 4.31400000 -0.02500000 2 I -0.86600000 3.50200000 -5.25800000 2 O N C H 0 aug-cc-pVDZ **** I 0 aug-cc-pVDZ-pp **** I 0 aug-cc-pVDZ-pp **** I 0 S 6 1.00 2.449790E+03 4.190000E-04 3.598080E+02 2.240000E-03 1.440580E+01 3.972230E-01 9.076320E+00 -9.322490E-01 2.088100E+00 9.371380E-01 1.034980E+00 3.920860E-01 S 6 1.00 2.449790E+03 1.750000E-04 3.598080E+02 1.057000E-03 1.440580E+01 1.690000E-01 9.076320E+00 -4.217930E-01 2.088100E+00 6.388640E-01 1.034980E+00 3.201150E-01 S 1 1.00 3.162840E-01 1.0000000 S 1 1.00 1.217190E-01 1.0000000 S 1 1.00 4.200000E-02 1.0000000 P 5 1.00 1.953010E+01 5.893400E-02 1.108820E+01 -2.309300E-01 2.715630E+00 6.648010E-01 1.204300E+00 4.506730E-01 3.399450E-01 2.898000E-02 P 5 1.00 1.953010E+01 -1.883600E-02 1.108820E+01 8.000600E-02 2.715630E+00 -3.066520E-01 1.204300E+00 -1.475940E-01 3.399450E-01 6.075060E-01 P 1 1.00 1.108810E-01 1.0000000 P 1 1.00 3.380000E-02 1.0000000 D 5 1.00 4.547650E+01 4.266000E-03 1.319280E+01 -1.362500E-02 4.227410E+00 3.097560E-01 1.942800E+00 5.097720E-01 8.397710E-01 2.974610E-01 D 1 1.00 3.000000E-01 1.0000000 D 1 1.00 1.191000E-01 1.0000000 **** I 0 I-ECP 4 28 g-ul potential 1 2 1.00000000 0.00000000 s-ul potential 3 2 40.03337600 49.98964900 2 17.30057600 281.00655600 2 8.85172000 61.41673900 p-ul potential 4 2 15.72014100 67.41623900 2 15.20822200 134.80769600 2 8.29418600 14.56654800 2 7.75394900 28.96842200 d-ul potential 4 2 13.81775100 35.53875600 2 13.58780500 53.33975900 2 6.94763000 9.71646600 2 6.96009900 14.97750000 f-ul potential 4 2 18.52295000 -20.17661800 2 18.25103500 -26.08807700 2 7.55790100 -0.22043400 2 7.59740400 -0.22164600 -= This is automatically added to each message by the mailing script =- Subscribe/Unsubscribe: Job: http://www.ccl.net/jobs
Â