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

SP

0 1
C    4.2439594412    3.9951256689    2.6459697632
C    3.5799861419    4.4309044455    1.502677077
C    2.9821651647    3.5191269294    0.6180099436
C    3.066464501    2.1628182303    0.9474839143
C    3.7012924688    1.7042498214    2.0939817025
C    4.305888233    2.6343620428    2.9422629802
I    2.1744309646    0.585742426    -0.2276909647
C    0.0666203627    1.2196022884    -0.1958845522
Rh    -1.1533650297    -0.3682188635    -0.0231954097
O    -2.5161943987    0.6819628922    1.0954047414
C    -3.474064238    0.0645669182    1.6696538985
O    -3.7331733797    -1.173002097    1.5417113525
Rh    -2.4840730903    -2.3545991005    0.3923545645
O    -1.3802069665    -2.6850021662    2.1066822698
C    -0.4925712363    -1.83402105    2.4218725253
O    -0.1692057193    -0.8180825237    1.722020232
C    2.3003716413    4.0239373813    -0.6078821072
O    1.9188449743    5.299716822    -0.4818198747
C    1.2584399195    5.8688739907    -1.6337657487
C    -0.1790713585    2.4248151203    0.6745355798
O    0.1570839303    2.4062596568    1.8405418945
O    -0.8691271648    3.3740628631    0.0576476713
C    -1.3302947032    4.4996390296    0.8719683523
O    0.1408427863    -1.5053966825    -1.1199807774
C    -0.1193540687    -2.7475731208    -1.3058656318
O    -1.1012564196    -3.3610688485    -0.7917163937
C    0.839895703    -3.5304242955    -2.2015647031
C    1.777551442    -2.5840930099    -2.9626945114
C    1.6588808663    -4.4992231447    -1.2871912959
C    2.2572315805    -3.8608051092    -0.0542589004
C    3.5072007478    -3.2291383736    -0.0678910456
C    4.0217256316    -2.66241199    1.1000756148
C    3.2861799001    -2.6958029112    2.2849661813
C    2.0228551681    -3.3013284197    2.3185304787
C    1.5357962037    -3.8889384382    1.1460481633
C    1.1693323089    -3.306207894    3.5647594881
C    0.2718679639    -2.0372173784    3.7319441563
C    1.1251416414    -0.8034354299    4.0569940269
C    0.0159540277    -4.3636656335    -3.2015066589
O    -2.2483055441    -0.0821657973    -1.7312181717
C    -3.1848012397    -0.8997254013    -2.0322701657
O    -3.5190337588    -1.9050364672    -1.3342199856
C    -3.9688468671    -0.6471320823    -3.322076383
C    -3.3747993544    0.5200570665    -4.1189496833
C    -5.4527404875    -0.3528120515    -2.9290256634
C    -5.623833287    0.7342547991    -1.8933680905
C    -5.6941450446    2.0891990129    -2.2431535425
C    -5.8191083756    3.0673763061    -1.2547668039
C    -5.8712152341    2.7066607892    0.0931272104
C    -5.8024804616    1.3584124546    0.4676725406
C    -5.6912187911    0.3913960264    -0.5379802784
C    -5.8071185391    0.9289976756    1.9161341458
C    -4.3911360907    0.8906100112    2.5756375458
C    -3.837981984    2.3095525281    2.7603507687
C    -3.926045331    -1.9326640617    -4.1725712727
C    -0.7414938243    -2.2857485679    4.8648443256
C    -4.4930307793    0.1877596425    3.942930559
O    2.0956342464    3.3569845899    -1.6073886016
N    -0.1094975513    1.8841399022    -1.8803607819
N    -0.5593380248    1.8066528928    -2.8914108769
F    4.9335231715    0.0075882884    0.0090108425
H    -1.663416449    4.1064482413    1.8328837279
H    -0.4688250904    5.1534858408    1.0312606319
H    0.9952161965    -5.3140065945    -0.9798770288
H    2.4443853962    -4.937068588    -1.913395714
H    4.0934106492    -3.1828773817    -0.9792111737
H    4.9956313016    -2.1909305064    1.0709427015
H    0.5675367471    -4.3805457511    1.1672091614
H    0.6907099127    -4.9706274099    -3.8143874257
H    -0.6804702652    -5.0278303031    -2.68389857
H    -0.5582773743    -3.7131635452    -3.8711397815
H    2.408084337    -3.1721871311    -3.6381914045
H    1.2090140849    -1.8673731299    -3.5640601526
H    2.4339344667    -2.0248808349    -2.2965201378
H    -5.980104284    -0.0898674209    -3.8531115889
H    -5.8942737817    -1.2811743424    -2.5539767869
H    -5.6685880495    2.3779820865    -3.290160751
H    -5.8887566088    4.1143031717    -1.5368200653
H    -5.6493952285    -0.6565326345    -0.2580696438
H    -4.3352893165    -2.7833232243    -3.6219235996
H    -4.5147261903    -1.7882937469    -5.0847444865
H    -2.8976712812    -2.1720813465    -4.4664557622
H    -3.969756619    0.6767249896    -5.0252702354
H    -3.372263098    1.4463087388    -3.5410278434
H    -2.3453244905    0.3053689071    -4.4179283431
H    0.5152772292    -4.1840264611    3.5533914372
H    1.7947959318    -3.3758475026    4.4622681202
H    3.7003363189    -2.2645714164    3.1927483821
H    -0.2055749628    -2.4748744075    5.8011344223
H    -1.376400531    -3.1475534186    4.6445764515
H    -1.3846271135    -1.4106343712    5.0121664203
H    1.6550330083    -0.9675014053    5.0015568078
H    0.5014340992    0.0894166101    4.1586467251
H    1.8603567311    -0.6074999273    3.2750074533
H    -6.4237753918    1.6066248783    2.5176953791
H    -6.2457636291    -0.0705585315    1.9967144534
H    -5.9826633772    3.4730098739    0.8553186819
H    -4.8682962732    -0.8328183537    3.8344294765
H    -5.1751929177    0.7458980698    4.5931689514
H    -3.5138612339    0.1464376931    4.4336702525
H    -4.5019851521    2.8755529712    3.4225780793
H    -3.7665989298    2.8368384815    1.8074362081
H    -2.8408979268    2.2831124263    3.2099902348
H    3.7362161176    0.6477392423    2.328165039
H    3.5220193848    5.4870346311    1.2700314506
H    4.814141479    2.2851940773    3.8349231587
H    4.7072078012    4.7197130339    3.3069138137
H    1.925877315    5.8498402226    -2.497255345
H    0.3516762868    5.3026955    -1.8557614362
H    1.0187648411    6.8915958588    -1.348985303
C    -2.4448476888    5.1724614036    0.1008704352
H    -2.8159260767    6.0264030174    0.6765039051
H    -2.0908896415    5.5376806051    -0.868166593
H    -3.2740876985    4.4782329977    -0.067670725
P    5.7517218175    -0.0979134448    -1.4391028112
F    4.4058156179    -0.7568339934    -2.1122250695
F    6.259186574    -1.5911544278    -1.0172809475
F    6.5291446036    -0.1978570086    -2.8592017626
F    7.0540482497    0.5629336045    -0.7271621825
F    5.1889433834    1.3907157841    -1.8188159256

H C N 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).


