%mem=92GB
%nProcShared=24
#P B3LYP/GenECP   SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ 

SP

1 1
C    -1.776756025    0.723771557    -0.6607653325
C    -3.0295324538    -0.0437040027    -0.347107268
O    -3.9131158879    0.7447839167    0.2589991246
C    -5.1982082347    0.1421664249    0.6069599179
O    -3.2089040646    -1.2140402247    -0.6240013625
H    -5.0024391819    -0.7097651202    1.2628348478
H    -5.6574388548    -0.2251624896    -0.3138155436
C    -6.0233537504    1.2167141061    1.2801871557
H    -6.1873949428    2.0634285002    0.6068515332
H    -6.9975237901    0.8019085294    1.557555693
H    -5.530409167    1.5777454199    2.187951953
C    1.5760539082    -2.3646665903    0.0877846111
C    0.2675338456    -1.8815027512    0.0331939305
C    -0.7192532672    -2.2558791211    0.9262237758
C    -0.3746785514    -3.1550854049    1.9415921057
C    0.922768489    -3.6526600752    2.0410781424
C    1.8898197591    -3.2587980446    1.1223909997
I    -0.2309568035    -0.4889808241    -1.5886395858
C    2.585325486    -1.99459227    -0.9333275707
O    3.8293301613    -2.2765521913    -0.5723152474
C    4.8635488303    -1.9634446935    -1.5346423397
O    2.282461676    -1.4869052872    -2.0089503585
H    -1.7331932026    -1.8973046768    0.8416723264
H    -1.1387625234    -3.4619429446    2.6481363663
H    1.1814231105    -4.3509880852    2.829435507
H    2.9021452602    -3.639191287    1.1826144794
H    4.8631017759    -0.8917417887    -1.741197517
H    4.6950408839    -2.5218088204    -2.4572352771
H    5.7938645181    -2.26768047    -1.0595313624
C    1.5001550349    4.3903922302    0.8223961679
O    2.2965118085    4.1812876194    -0.0711445127
O    1.7370937352    5.2484243964    1.8319254646
H    2.619242571    5.6407089747    1.6792147663
C    0.1254590473    3.7664041677    0.9245822129
H    -0.2108704397    3.7770502443    1.9645089249
H    -0.5585094367    4.4100204524    0.3549527486
C    0.0986820739    2.3372201821    0.3442501359
C    -1.3604332425    1.9478337124    0.1304030435
C    -1.9406864923    2.1253115572    -1.2374890109
H    -1.2604796922    2.4382220273    -2.0249391232
H    -2.9685566764    2.4462377582    -1.3667182082
H    -2.0221610546    2.1295677619    0.9729651784
C    0.8882508792    1.3702885135    1.2083912679
C    2.2212037419    1.0853386007    0.8793094098
C    2.9823982767    0.227809471    1.672500242
C    2.4162473065    -0.3652671669    2.8029957146
C    1.08931941    -0.0913514551    3.135449942
C    0.3312069659    0.7741808731    2.3446486769
H    -0.7023832428    0.9730528219    2.6138686593
H    0.6389445268    -0.5576646863    4.0063527978
H    3.0016645456    -1.0456550648    3.4136372216
H    4.0103267755    0.009723074    1.3991830145
H    2.6600254456    1.5471238049    0.0005759073
H    0.5888731293    2.3901318389    -0.6325903459

C H O 0
cc-pVTZ
****
! basis set for ECP28MDF by K.A. Peterson et al, Ref 42.
I 0
S 12 1.00
0.55465000E+04 0.15600000E-03
0.83821400E+03 0.98600000E-03
0.18218700E+03 0.27920000E-02
0.31212300E+02 -0.43251000E-01
0.19531400E+02 0.23413400E+00
0.82409900E+01 -0.75094300E+00
0.21945500E+01 0.88296800E+00
0.11091100E+01 0.46206100E+00
0.37464100E+00 0.22286000E-01
0.17708000E+00 -0.43530000E-02
0.81061000E-01 0.11020000E-02
0.10010000E+00 0.00000000E+00
S 12 1.00
0.55465000E+04 -0.73000000E-04
0.83821400E+03 -0.50800000E-03
0.18218700E+03 -0.11580000E-02
0.31212300E+02 0.12193000E-01
0.19531400E+02 -0.87854000E-01
0.82409900E+01 0.33820000E+00
0.21945500E+01 -0.57655000E+00
0.11091100E+01 -0.40929800E+00
0.37464100E+00 0.56745900E+00
0.17708000E+00 0.61248900E+00
0.81061000E-01 0.14323100E+00
0.10010000E+00 0.00000000E+00
S 1 1.00
0.37464100E+00 1.0
S 1 1.00
0.17708000E+00 1.0
S 1 1.00
0.10010000E+00 1.0
P 11 1.00
0.18898800E+03 0.58500000E-03
0.21286800E+02 0.36923000E-01
0.10039600E+02 -0.23532400E+00
0.34518000E+01 0.34148300E+00
0.19745600E+01 0.53478800E+00
0.10242000E+01 0.26514100E+00
0.44943700E+00 0.25787000E-01
0.18664800E+00 0.52200000E-03
0.73481000E-01 0.60600000E-03
0.59810000E+00 0.00000000E+00
0.96180000E-01 0.00000000E+00
P 11 1.00
0.18898800E+03 -0.25600000E-03
0.21286800E+02 -0.11682000E-01
0.10039600E+02 0.83192000E-01
0.34518000E+01 -0.15697000E+00
0.19745600E+01 -0.22451800E+00
0.10242000E+01 -0.11445100E+00
0.44943700E+00 0.37535600E+00
0.18664800E+00 0.57513600E+00
0.73481000E-01 0.24591700E+00
0.59810000E+00 0.00000000E+00
0.96180000E-01 0.00000000E+00
P 1 1.00
0.59810000E+00 1.0
P 1 1.00
0.96180000E-01 1.0
D 9 1.00
0.13266200E+03 0.57200000E-03
0.37605400E+02 0.44020000E-02
0.10389100E+02 -0.40922000E-01
0.64901700E+01 0.99661000E-01
0.34545100E+01 0.32266300E+00
0.18441300E+01 0.40034300E+00
0.96247800E+00 0.26830600E+00
0.47285300E+00 0.84847000E-01
0.19320000E+00 0.76320000E-02
D 1 1.00
0.47285300E+00 1.0
D 1 1.00
0.19320000E+00 1.0
F 1 1.00
0.40640000E+00 1.0
! References:
! [42] K.A. Peterson, B.C. Shepler, D. Figgen, H. Stoll, J. Phys. Chem. A 110, 13877 (2006).
****

!  Q=25., MEFIT, MCDHF+Breit+shift, Ref 42.
I 0
ECP28MDF 4 28
G-Komponente
1
2 1.000000 0.000000
S-G
3
2 40.033376 49.989649
2 17.300576 281.006556
2 8.851720 61.416739
P-G
4
2 15.720141 67.416239
2 15.208222 134.807696
2 8.294186 14.566548
2 7.753949 28.968422
D-G
4
2 13.817751 35.538756
2 13.587805 53.339759
2 6.947630 9.716466
2 6.960099 14.977500
F-G
4
2 18.522950 -20.176618
2 18.251035 -26.088077
2 7.557901 -0.220434
2 7.597404 -0.221646
! References:
! [42] K.A. Peterson, B.C. Shepler, D. Figgen, H. Stoll, J. Phys. Chem. A 110, 13877 (2006).
!  Q=17., MEFIT, MCDHF+Breit+shift, Ref 43.


