%mem=154GB
%nProcShared=36
#P B3LYP/GenECP   SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ 

SP

0 1
C   -0.4073978786   -0.3013401328   -1.3340390433
C   -0.4096332591   -1.3444592548   -2.3923584747
C   -0.4093574697   -3.6006166495   -3.0756860704
H   -1.3438302027   -3.4671186861   -3.6224063611
H   0.4353272236   -3.4008943405   -3.739044213
C   -0.0068586004   1.6282285574   2.2826769193
C   -0.8751893721   2.7240508194   2.9062597909
C   -1.8841166689   2.0329564305   3.8852454216
H   -1.3466044047   1.7879741551   4.8068531091
H   -2.6418912269   2.7827393702   4.1407892831
C   -2.5239121629   0.7759236906   3.3426273822
C   -3.6172101102   0.7987840466   2.4655918138
H   -4.075308515   1.7446283097   2.1906739523
C   -4.1206881409   -0.3920567526   1.9390698699
H   -4.9485261255   -0.3728100738   1.2363738002
C   -1.9702465603   -0.46296047   3.6830389819
H   -1.1223919006   -0.4907368752   4.3626627568
C   0.0178758615   3.6933618437   3.6998687038
H   -0.6070074546   4.4485474265   4.1885466628
H   0.5920425954   3.1657232207   4.4650913046
H   0.7197470684   4.2101420706   3.0354388221
C   -1.6311327885   3.4902885122   1.8147083314
H   -2.2264098612   4.2872908969   2.2726037418
H   -0.9389256651   3.9448214588   1.1002518518
H   -2.3018138505   2.8291264272   1.2668976722
C   3.042822355   1.7927298001   0.3238748791
C   3.9231591381   2.9629975619   -0.1163422199
C   5.3994177631   2.4583545931   -0.1879024255
H   6.0046967842   3.3001016397   -0.5429678161
H   5.7283575083   2.2251859678   0.8292985892
C   5.6028421084   1.2514656687   -1.0740119813
C   5.8672340877   1.3803048388   -2.443727143
H   5.9739369816   2.3694642587   -2.8806273959
C   6.0103497222   0.2458762931   -3.2442091607
H   6.2294157884   0.3552116118   -4.3026773233
C   5.4970452229   -0.0350125699   -0.5321051067
H   5.3107413757   -0.1448537022   0.531041637
C   3.8231450928   4.0586149377   0.9660296736
H   4.1427317547   3.6805400834   1.9404864298
H   4.462857197   4.9035414649   0.689867179
H   2.7944800476   4.4264602646   1.0560219764
C   3.465292604   3.5264226334   -1.4646830861
H   4.1330710166   4.3417685219   -1.7631342946
H   3.4751572129   2.7649087863   -2.2478236118
H   2.451016732   3.9240103481   -1.388956213
O   -0.2831151692   1.2886609684   1.0808537586
O   0.9107327205   1.1148012558   2.9919043303
O   2.0954573215   1.4217850705   -0.4526387651
O   3.3079273475   1.2592718734   1.4433651629
O   -0.3948759228   -2.5957364708   -2.0106154445
Rh   0.8527691282   -0.1129274174   0.1030327977
Rh   2.164652125   -0.2925906259   2.1503898484
O   -0.3372909929   -0.9082001044   -3.5345796135
C   0.1006918279   -2.2476014797   2.0291803917
C   -0.7296370866   -3.4594078506   2.460938598
C   -1.7694747221   -2.9586077972   3.5211961697
H   -1.2459237165   -2.8300145123   4.474307082
H   -2.4961837179   -3.7681104783   3.6548654492
C   -2.463756175   -1.6654949735   3.1649782096
C   -3.5522199997   -1.6176460082   2.2873072662
H   -3.9498247095   -2.5281229647   1.8559138982
C   0.1962456632   -4.4954288178   3.1241307786
H   -0.4027122728   -5.3414337557   3.4780410243
H   0.7329735543   -4.0672421117   3.9741645172
H   0.9314316598   -4.8768401359   2.4064615887
C   -1.4358304041   -4.0947156562   1.2564219567
H   -2.0067413582   -4.9654327423   1.5980969393
H   -0.7037465834   -4.4347484944   0.5182666392
H   -2.1085140585   -3.4048877234   0.7535820448
O   -0.1892864431   -1.7175024718   0.9061678318
O   1.004903944   -1.8334043145   2.818949716
C   3.0610485737   -1.9824736106   -0.0558055654
C   3.9328975423   -3.0441933453   -0.7297868303
C   5.4128101515   -2.547153659   -0.7036741018
H   6.0120603943   -3.2996076679   -1.2288586934
H   5.7480020377   -2.5303034582   0.3379677245
C   5.6146940014   -1.1838094853   -1.323604184
C   5.8806115162   -1.028735076   -2.6902037126
H   5.99650784   -1.9073884317   -3.318762713
C   3.8216139558   -4.3401695659   0.0994917966
H   4.1454888506   -4.1771570309   1.1307612308
H   4.4508528365   -5.1168486393   -0.3478852098
H   2.7885370591   -4.7063647045   0.114207036
C   3.4664961911   -3.304542491   -2.167884083
H   4.1035906015   -4.0708870866   -2.6223738333
H   3.517983705   -2.4016347548   -2.7799466635
H   2.4343322863   -3.6621024367   -2.1810828437
O   2.1329552624   -1.4589457381   -0.7600479443
O   3.314268359   -1.6942779367   1.1548223057
I   -2.3350271095   0.7335535688   -1.2716327342
C   -1.4519710865   2.6150911116   -1.8360299957
C   -2.1361417631   3.8030489068   -1.5552070433
C   -0.2487678564   2.5978039048   -2.5242693933
C   -1.5513191623   5.0131078849   -1.956484839
C   0.3008528955   3.8159362859   -2.9359601899
H   0.2559149297   1.6665717822   -2.7500487876
C   -0.3411404895   5.0193780665   -2.6445149696
H   -2.069818634   5.9389487552   -1.7386329396
H   1.2324702194   3.8105877175   -3.4907966769
H   0.0921922452   5.9605640417   -2.9652476435
C   -3.4617392019   3.7747102696   -0.892125565
O   -4.11305628   2.7428225091   -0.7496110766
O   -3.8711134366   4.9638676559   -0.4677102037
C   -5.1617225074   5.0001828249   0.1838412369
H   -5.9351428941   4.6431816663   -0.498505669
H   -5.1406341903   4.3777003448   1.0804551225
H   -5.3205474098   6.0456673278   0.4404864864
P   -4.1267996557   -2.5919367532   -1.6155874844
F   -5.2952585718   -3.2235540073   -2.5446929033
F   -3.32932204   -2.0544489961   -2.9496179087
F   -2.9284938549   -1.9184299916   -0.6838451563
F   -4.9328642647   -1.1637420415   -1.5346999034
F   -3.2814803425   -3.9836378891   -1.6732695022
F   -4.8805125755   -3.0949010877   -0.2607964131
C   -0.3223906887   -4.956043443   -2.4117282605
H   -0.3198014791   -5.7327984651   -3.1835514903
H   0.596691161   -5.0510401186   -1.8246415547
H   -1.1833282437   -5.1102132563   -1.7596162191

H C O F P 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).
****
! Peterson et al., Ref 43.
Rh 0
S 10 1.00
0.22893200E+03 0.56800000E-03
0.19908700E+02 -0.46803000E-01
0.12446800E+02 0.27236700E+00
0.77782100E+01 -0.23016800E+00
0.45800600E+01 -0.50955400E+00
0.12906800E+01 0.80985000E+00
0.59341400E+00 0.49787600E+00
0.14915800E+00 0.33154000E-01
0.71953000E-01 -0.11513000E-01
0.31752000E-01 0.42060000E-02
S 10 1.00
0.22893200E+03 -0.18600000E-03
0.19908700E+02 0.15180000E-01
0.12446800E+02 -0.91130000E-01
0.77782100E+01 0.91199000E-01
0.45800600E+01 0.15037900E+00
0.12906800E+01 -0.33446300E+00
0.59341400E+00 -0.30744300E+00
0.14915800E+00 0.26955400E+00
0.71953000E-01 0.60486400E+00
0.31752000E-01 0.30706700E+00
S 10 1.00
0.22893200E+03 -0.24400000E-03
0.19908700E+02 0.79290000E-02
0.12446800E+02 -0.93893000E-01
0.77782100E+01 0.79360000E-02
0.45800600E+01 0.54188300E+00
0.12906800E+01 -0.14974880E+01
0.59341400E+00 0.49485500E+00
0.14915800E+00 0.19905270E+01
0.71953000E-01 -0.12260370E+01
0.31752000E-01 -0.50930600E+00
S 10 1.00
0.22893200E+03 -0.72500000E-03
0.19908700E+02 0.59930000E-01
0.12446800E+02 -0.35495100E+00
0.77782100E+01 0.39029700E+00
0.45800600E+01 0.58574300E+00
0.12906800E+01 -0.33028560E+01
0.59341400E+00 0.36257170E+01
0.14915800E+00 -0.12367490E+01
0.71953000E-01 -0.10070470E+01
0.31752000E-01 0.13523460E+01
S 1 1.00
0.31752000E-01 1.0
P 9 1.00
0.24211700E+02 -0.15790000E-02
0.15133100E+02 0.27198000E-01
0.64472000E+01 -0.19146300E+00
0.17777600E+01 0.44765800E+00
0.89902000E+00 0.47772400E+00
0.44452200E+00 0.20581900E+00
0.18867400E+00 0.24352000E-01
0.78514000E-01 -0.58000000E-04
0.32195000E-01 0.33300000E-03
P 9 1.00
0.24211700E+02 -0.13200000E-03
0.15133100E+02 -0.65320000E-02
0.64472000E+01 0.56445000E-01
0.17777600E+01 -0.16106300E+00
0.89902000E+00 -0.18425800E+00
0.44452200E+00 -0.33610000E-01
0.18867400E+00 0.34454400E+00
0.78514000E-01 0.55957300E+00
0.32195000E-01 0.24675100E+00
P 9 1.00
0.24211700E+02 0.14700000E-03
0.15133100E+02 -0.13353000E-01
0.64472000E+01 0.10948000E+00
0.17777600E+01 -0.33625900E+00
0.89902000E+00 -0.36863600E+00
0.44452200E+00 0.21385400E+00
0.18867400E+00 0.68037900E+00
0.78514000E-01 0.30776100E+00
0.32195000E-01 0.12589000E-01
P 9 1.00
0.24211700E+02 0.23040000E-02
0.15133100E+02 -0.27297000E-01
0.64472000E+01 0.19764700E+00
0.17777600E+01 -0.80634700E+00
0.89902000E+00 -0.38745200E+00
0.44452200E+00 0.15168270E+01
0.18867400E+00 -0.11358200E+00
0.78514000E-01 -0.82861300E+00
0.32195000E-01 -0.24460000E-01
P 1 1.00
0.32195000E-01 1.0
D 8 1.00
0.29499800E+02 0.16770000E-02
0.74043700E+01 -0.18439000E-01
0.30595900E+01 0.10507600E+00
0.15820500E+01 0.29377000E+00
0.77483400E+00 0.36417800E+00
0.36305600E+00 0.29726500E+00
0.16104700E+00 0.15995800E+00
0.65620000E-01 0.38679000E-01
D 8 1.00
0.29499800E+02 -0.17860000E-02
0.74043700E+01 0.20130000E-01
0.30595900E+01 -0.12796900E+00
0.15820500E+01 -0.38078000E+00
0.77483400E+00 -0.27084100E+00
0.36305600E+00 0.26516300E+00
0.16104700E+00 0.53782000E+00
0.65620000E-01 0.27585300E+00
D 8 1.00
0.29499800E+02 0.30290000E-02
0.74043700E+01 -0.36282000E-01
0.30595900E+01 0.28155100E+00
0.15820500E+01 0.63842100E+00
0.77483400E+00 -0.38718500E+00
0.36305600E+00 -0.79623900E+00
0.16104700E+00 0.33751800E+00
0.65620000E-01 0.57154300E+00
D 1 1.00
0.65620000E-01 1.0
F 1 1.00
0.19606000E+01 1.0
F 1 1.00
0.55530000E+00 1.0
G 1 1.00
0.11907000E+01 1.0
! References:
! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007).
****

!  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.
Rh 0
ECP28MDF 4 28
G-Komponente
1
2 1.000000 0.000000
S-G
2
2 12.194816 225.312054
2 5.405137 32.441582
P-G
4
2 11.280755 52.872826
2 10.927248 105.745526
2 5.090117 8.619344
2 4.851832 16.973459
D-G
4
2 9.136337 25.108501
2 8.964808 37.695731
2 3.643612 4.202584
2 3.636007 6.292790
F-G
2
2 8.616228 -9.673568
2 8.629435 -12.899847
! References:
! [43] K.A. Peterson, D. Figgen, M. Dolg, H. Stoll, J. Chem. Phys. 126, 124101 (2007).


