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

SP

0 1
C    4.4221794603    4.018982065    2.5456480538
C    3.7690697996    4.4442178453    1.3926986914
C    3.0802013131    3.5390762504    0.5689777385
C    3.0710415623    2.1991271431    0.9671962897
C    3.6889507485    1.7535576691    2.1278255293
C    4.3814766868    2.6757598716    2.9150090631
I    2.111821092    0.5954405692    -0.1269355604
C    0.0929187743    1.412812741    -0.3243362696
Rh    -1.2750628126    -0.296477895    0.0468379872
O    -2.6456624477    0.719037041    1.1880183049
C    -3.6007617806    0.0770378976    1.735042092
O    -3.8338054735    -1.1651995026    1.583028616
Rh    -2.5561497143    -2.3023387929    0.4295793384
O    -1.4335047891    -2.6072468597    2.1379494431
C    -0.549596843    -1.7494425209    2.4555979848
O    -0.2516076363    -0.7169220883    1.7715440325
C    2.382601673    4.0357631699    -0.6487908755
O    2.2363570709    5.3617342795    -0.6468213583
C    1.5297888846    5.9144564351    -1.7787951771
C    -0.2617121119    2.5234752307    0.6244142874
O    0.1668591051    2.5936000229    1.7543973493
O    -1.1155276053    3.3604458426    0.0400897222
C    -1.6283598171    4.4586634031    0.8547143816
O    0.0398906121    -1.3973387908    -1.0745767546
C    -0.1924357148    -2.6415198726    -1.2711452797
O    -1.1625254555    -3.279970519    -0.7619475119
C    0.7755000246    -3.4034680536    -2.1752181784
C    1.749600843    -2.4470810101    -2.8745186026
C    1.551880623    -4.426694216    -1.2853313946
C    2.1623172376    -3.8439884956    -0.0304829698
C    3.4442957745    -3.280167239    -0.0165569993
C    3.975741655    -2.7698093045    1.169552947
C    3.2233890148    -2.7840656748    2.3437360719
C    1.9271664822    -3.3166344318    2.3497264231
C    1.4244007695    -3.8562769172    1.1606362421
C    1.0607177101    -3.2893773434    3.5869957838
C    0.2281095266    -1.9778600225    3.7533587374
C    1.1435310381    -0.7835086526    4.052975634
C    -0.0429806482    -4.1748646115    -3.2288087075
O    -2.3818251353    0.0076958107    -1.6530110798
C    -3.2872559286    -0.8313148019    -1.975149933
O    -3.5963529293    -1.8635452666    -1.3005719592
C    -4.0664331452    -0.5732850842    -3.2666897356
C    -3.5008301805    0.6387953371    -4.0179965286
C    -5.5644619342    -0.3433694186    -2.8870783975
C    -5.787337019    0.7147158347    -1.8312882311
C    -5.9255109309    2.0698753798    -2.1584485723
C    -6.0969354087    3.0240871631    -1.1538978651
C    -6.1275312569    2.6388500232    0.1877947902
C    -5.9900797123    1.2898920509    0.540303655
C    -5.8336353728    0.3463116946    -0.4815455292
C    -5.970768831    0.8396205395    1.9824255699
C    -4.5543459118    0.8599438943    2.6413216665
C    -4.0639808923    2.3001139198    2.8337413891
C    -3.9655411498    -1.830156346    -4.1538546793
C    -0.7799844775    -2.1664505241    4.9032724345
C    -4.6275138371    0.1467698479    4.0055063922
O    1.9639303683    3.3178192434    -1.5428505825
N    -0.1358373241    1.7120853004    -1.6345103297
N    -0.4185718091    1.8438450507    -2.710157551
F    4.7363151513    -0.1166798239    0.1538564224
H    -1.9435219602    4.0478047559    1.8145709731
H    -0.8024987457    5.156542931    1.0187428862
H    0.8580363915    -5.2266220215    -1.0073041969
H    2.3281198069    -4.8730113863    -1.917170063
H    4.0413956671    -3.244863692    -0.9219204989
H    4.9751934847    -2.3542648869    1.1630772936
H    0.4312497391    -4.2948627965    1.1605808546
H    0.6323461213    -4.7680417741    -3.8544117765
H    -0.7632904885    -4.8463864523    -2.7551672939
H    -0.5899541837    -3.4835388772    -3.8803911328
H    2.3800159363    -3.0187966858    -3.5640788982
H    1.211151756    -1.6894830837    -3.4526891358
H    2.4077086566    -1.9359954742    -2.1720504552
H    -6.0918074815    -0.0802985061    -3.8112412297
H    -5.9747613392    -1.2955873769    -2.5368978128
H    -5.9148596756    2.3764139951    -3.2007320029
H    -6.2189291193    4.0709041768    -1.418078125
H    -5.7382560928    -0.7024791117    -0.2193219223
H    -4.3547060786    -2.7103650215    -3.6358319295
H    -4.542990762    -1.6793779409    -5.0722436257
H    -2.9245890845    -2.0263845984    -4.4355741637
H    -4.0842264016    0.8032183577    -4.9305402359
H    -3.5413323726    1.5457885462    -3.4113353024
H    -2.4584805028    0.4695396827    -4.3028195127
H    0.3631977342    -4.1325585447    3.5631613784
H    1.6739149296    -3.3969058374    4.489257859
H    3.6480129293    -2.3919633281    3.2642560177
H    -0.2412418884    -2.3625212381    5.8365528156
H    -1.4523699343    -3.0048486909    4.7041208065
H    -1.3849927032    -1.263319564    5.043416118
H    1.6863701383    -0.965528111    4.986915269
H    0.5642298309    0.1378718821    4.161125144
H    1.8703663694    -0.6283198614    3.2539654434
H    -6.6186891085    1.4785804673    2.5934917428
H    -6.3608741471    -0.180754122    2.0494388043
H    -6.2741761628    3.3860324814    0.9629498987
H    -4.9600407857    -0.8879486223    3.8911545925
H    -5.3324698459    0.672546356    4.6584918474
H    -3.6475642996    0.1432988321    4.4964071727
H    -4.7537699583    2.8345195848    3.496009586
H    -4.0126280412    2.834065863    1.883333475
H    -3.0684310295    2.3147696522    3.28740986
H    3.6516453626    0.7115346875    2.4183574129
H    3.7842210217    5.4885412359    1.1073018622
H    4.8780532953    2.3339288722    3.8170005199
H    4.9543887775    4.7386990063    3.1581425827
H    2.0639350645    5.6872734004    -2.7032038937
H    0.520912953    5.4980997562    -1.8227220979
H    1.50005208    6.9876383716    -1.6001708062
C    -2.7727991773    5.0794202217    0.0841660761
H    -3.1867177219    5.912461593    0.6614239095
H    -2.4312002891    5.4642883613    -0.8819056501
H    -3.5673943549    4.3471589349    -0.0898986632
P    5.6883617254    -0.0653792044    -1.2222892558
F    4.4303426273    -0.6899679409    -2.0678613018
F    6.2032809233    -1.5764921383    -0.8872409397
F    6.5944596501    -0.0110579006    -2.5644480648
F    6.8927420656    0.558956687    -0.3292514799
F    5.1126933199    1.439653982    -1.5106381622

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).


