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

SP

1 1
C    -3.3785748515    -1.8376583481    0.6840134741
C    -4.3597419826    -2.416540347    1.7071605413
C    -5.7727230334    -1.8198353739    1.4123801678
H    -6.1285110995    -2.2408844841    0.4669173914
H    -6.4424611328    -2.1774203701    2.2027648758
C    -5.8002522899    -0.311557726    1.3333825644
C    -5.9803774424    0.4865842228    2.4703735286
H    -6.1581122845    0.0182771033    3.4345752641
C    -5.9508666233    1.8784965622    2.3668163627
H    -6.1059932091    2.4895711625    3.2516248819
C    -5.6043188913    0.3189070003    0.0993822133
H    -5.4805734124    -0.290969549    -0.7898085513
C    -4.4105846402    -3.94512091    1.5145027045
H    -5.1332077033    -4.3788317395    2.2138297556
H    -4.7094623643    -4.2040356456    0.495746446
H    -3.4318556721    -4.3962967159    1.7139725315
C    -3.9155249105    -2.0875545514    3.1380101603
H    -4.6278126257    -2.5201674645    3.8485919851
H    -2.9264471314    -2.506925054    3.343253658
H    -3.8696499369    -1.0097125567    3.3056152299
C    -0.3232579556    -3.200914471    -0.7680925641
C    0.3959009234    -4.5380549465    -0.572799069
C    1.2288953459    -4.8232983459    -1.8624059282
H    1.8014650266    -5.7388213588    -1.6755434205
H    0.5319455151    -5.0340816573    -2.6791527052
C    2.1487485556    -3.6959127923    -2.2670401189
C    3.4446706796    -3.5745129314    -1.7494309235
H    3.82727164    -4.3271871815    -1.0658658628
C    4.2548730794    -2.5033866798    -2.1276083518
H    5.2675976211    -2.4397309633    -1.7442054568
C    1.6958964561    -2.7238717239    -3.1662531771
H    0.6992019461    -2.8195926319    -3.5854233247
C    -0.6720269625    -5.6388549012    -0.414104813
H    -1.3366872925    -5.6727342716    -1.2807405785
H    -0.1799689734    -6.6117288967    -0.3100188973
H    -1.2790361585    -5.4675908382    0.4820707904
C    1.29833665    -4.5083461011    0.6613731517
H    1.7956798898    -5.4777164741    0.7741067718
H    2.0623502657    -3.734691376    0.5839317919
H    0.7148107937    -4.3163217127    1.5650009466
O    -2.4328041411    -1.1052946116    1.1357273923
O    -3.5665602941    -2.1206000598    -0.538274365
O    -0.0235943443    -2.2336912877    0.0146212988
O    -1.1735865711    -3.1403928403    -1.7054947765
Rh    -2.2529325932    -1.4205442061    -1.9744325261
C    -3.0005554999    1.3084484065    -1.433967449
C    -3.7720946125    2.6123813198    -1.6570971092
C    -5.281825217    2.3344331808    -1.3699115566
H    -5.662169835    1.6766196934    -2.1573112301
H    -5.8039405592    3.2933568038    -1.4639418912
C    -5.5553719896    1.7122416619    -0.0211167433
C    -5.7358680219    2.4895509954    1.1302817499
H    -5.7242092871    3.5733859334    1.0559828854
C    -3.6139477813    3.0127244349    -3.1382285868
H    -4.1814544836    3.9293601956    -3.3309487537
H    -3.9823052853    2.2260883559    -3.8012928608
H    -2.5628355119    3.2067526185    -3.3806011277
C    -3.2415373397    3.7346230358    -0.7609982018
H    -3.8406098731    4.6381157556    -0.9173437665
H    -2.2058810259    3.968915491    -1.01667604
H    -3.2788443807    3.4688567971    0.296300439
O    -2.1137257836    1.2856742614    -0.5144990135
O    -3.2961205761    0.3294105376    -2.1840432382
C    0.1560948618    -0.0039601664    -2.7898104638
C    1.1915937324    0.5922657141    -3.7463877012
C    1.91773513    -0.5851389476    -4.4710011941
H    2.7115721307    -0.1431175814    -5.0838437989
H    1.203367482    -1.0572225984    -5.1530508096
C    2.4864232454    -1.6304531271    -3.5393556427
C    3.7800744357    -1.5322755609    -3.0110813058
H    4.4224500991    -0.706405441    -3.303970336
C    0.448495316    1.447300824    -4.7908961226
H    -0.2927955306    0.8534552965    -5.3316063214
H    1.1664849951    1.853282346    -5.5113555602
H    -0.064655886    2.2885448462    -4.3109772298
C    2.1977656454    1.4614771417    -2.9771741154
H    2.8879800256    1.9303182855    -3.6869491753
H    2.7798945709    0.8720252318    -2.2660954052
H    1.6860783    2.2457565195    -2.4132081777
O    0.3690693433    0.1830752366    -1.5456820249
O    -0.830869132    -0.638565727    -3.2720278162
Rh    -0.9891089126    -0.4085191122    -0.1502045048
C    0.0048414942    0.4149560497    1.2680099456
C    -0.5520961014    0.8221258086    2.598539761
O    -0.4826200238    -0.192043827    3.4410286507
C    -1.1272286421    -0.040087686    4.7529082133
O    -1.098706324    1.8874488667    2.8441307961
H    -2.1937944779    0.1049642367    4.5729833768
H    -0.7161683934    0.8562076618    5.2213039768
C    -0.8298535619    -1.2997366416    5.5344195368
H    0.2462949652    -1.4212941914    5.6907459227
H    -1.3148141209    -1.2345903789    6.5132996551
H    -1.2164329665    -2.1820551042    5.0159745025
C    4.1637420593    -1.7698264937    1.6539359479
C    2.8827790029    -1.2848946859    1.9533577132
C    2.0330414578    -1.9375857425    2.8297829909
C    2.4731903615    -3.1186289746    3.436230562
C    3.7332401983    -3.6384013336    3.1479945515
C    4.5695642057    -2.9690978706    2.2597904394
I    2.2437651212    0.5840452399    1.0395699793
C    5.0897002432    -1.0096434822    0.7837591632
O    6.2391490894    -1.6312396232    0.5441097026
C    7.2096182111    -0.8954673321    -0.2367812367
O    4.8250928594    0.106482368    0.3477685258
H    1.0462748029    -1.5585082845    3.0462199045
H    1.8105011506    -3.630049667    4.1268537743
H    4.0671054208    -4.5584366752    3.6150017261
H    5.5573463949    -3.3517818293    2.0339479871
H    7.4733118786    0.0305430387    0.2774861999
H    6.8012368772    -0.6675274467    -1.2230776246
H    8.069999294    -1.5567034929    -0.3157548153
C    0.0673361796    3.7005909216    0.4134181566
O    0.4530593298    2.5381014872    0.2557123528
O    -0.7305108905    4.0757008645    1.3915115344
H    -0.9495148721    3.2689119272    1.937296409
C    0.5256750675    4.8236260139    -0.4760112049
H    0.8865104684    4.3979858504    -1.4146420416
H    -0.3142029343    5.4914329818    -0.6858822105
C    1.6532286525    5.6388529211    0.2249079461
C    2.1137609477    6.751084793    -0.6867940656
C    1.965292451    8.0477785124    -0.4178023358
H    2.3132509788    8.815176024    -1.1035958672
H    1.4919212819    8.389225587    0.5003366006
H    2.5935614231    6.4398541275    -1.6144313473
C    2.8068340076    4.7418949916    0.6485197225
C    3.1505125345    4.6313761896    2.0001490021
C    4.2121537632    3.816899342    2.404417776
C    4.9418587137    3.0995001082    1.456563248
C    4.6025656344    3.1984186137    0.1033747643
C    3.5433937643    4.0113931857    -0.2958841334
H    3.2888014444    4.071735679    -1.3500753112
H    5.1554851283    2.6281113638    -0.6353200118
H    5.7621262376    2.4585096195    1.7635751158
H    4.4681561124    3.7485853652    3.4579427908
H    2.5872581919    5.1930847955    2.7408053848
H    1.218765254    6.0874636147    1.124381627

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).
****
! 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).


