%mem=120GB
%nProcShared=24
#P B3LYP/GenECP   SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ 

SP

1 1
C    3.411143249    -0.0962887542    -1.7971669731
C    4.1161218017    0.3647844313    -3.0741636776
C    5.4434859543    1.0779371843    -2.6633945921
H    6.1144096973    0.3277131605    -2.2338833874
H    5.9080502098    1.4435227351    -3.5860510427
C    5.2541551783    2.2109781135    -1.6814204014
C    5.0113027696    3.5227098244    -2.1084275084
H    5.0057218802    3.7507996136    -3.1707146826
C    4.793374383    4.5394118967    -1.1767673319
H    4.6217505959    5.5566500047    -1.5173337396
C    5.2835324022    1.9513341671    -0.3057808966
H    5.4926653269    0.9427174938    0.0353108417
C    4.4531112513    -0.8902204841    -3.9052342212
H    4.9836446403    -0.5937992462    -4.8161096104
H    5.0850067613    -1.5796748401    -3.3396527121
H    3.539541701    -1.41863549    -4.2009132312
C    3.2204539625    1.3057791735    -3.8891117097
H    3.7405491312    1.5929114293    -4.8091865388
H    2.2790947467    0.8192485331    -4.1587547761
H    2.986344164    2.2132791967    -3.3292344397
C    1.2805544287    -2.9523598704    -1.1432826583
C    0.7543208519    -4.0343652073    -2.0886214683
C    0.1806669905    -5.1928016228    -1.2075720953
H    -0.3421085394    -5.8780325456    -1.8841348649
H    1.0243373177    -5.740849371    -0.7760504749
C    -0.732524572    -4.7346045513    -0.0953922795
C    -2.1031360077    -4.5181993596    -0.2886375572
H    -2.5536040593    -4.7279094698    -1.2547424723
C    -2.89676718    -4.0584133982    0.763855475
H    -3.9619812199    -3.9119292482    0.6131082541
C    -0.1901566299    -4.4856147477    1.1700208763
H    0.8689241346    -4.6650611994    1.3327115313
C    1.9212000355    -4.5742211568    -2.9347912254
H    2.7233131565    -4.9612351656    -2.3019075715
H    1.5603765798    -5.3836099314    -3.5780010595
H    2.3348262935    -3.7879065043    -3.5760567936
C    -0.3374770442    -3.4629037769    -3.0043348519
H    -0.6773274731    -4.2447357215    -3.6917279543
H    -1.1963520466    -3.1055770339    -2.4347180271
H    0.0465940853    -2.6266411837    -3.5970143864
O    2.243485282    0.3726362913    -1.5702404771
O    4.0281177318    -0.915829999    -1.0495824648
O    0.5599498395    -1.9035298347    -1.0262558104
O    2.3674043509    -3.15639497    -0.5244862299
Rh    3.1008219207    -1.6273396594    0.644547755
C    3.0819699701    1.0497351047    1.8026782925
C    3.6060891586    2.2089140039    2.6501457882
C    5.0176544459    2.6046071446    2.1123333035
H    5.7015018159    1.7722992356    2.3050002222
H    5.3587611411    3.4547243828    2.7137356233
C    5.0445890271    2.9531353082    0.642141977
C    4.8036206655    4.2571524669    0.1901628047
H    4.6373295614    5.054131173    0.9095377891
C    3.7447926305    1.7035007161    4.1011448371
H    4.1381820687    2.5077006651    4.7315264752
H    4.4242212999    0.8490196045    4.158335764
H    2.7710136413    1.4016185087    4.5032750232
C    2.6455034306    3.405141722    2.6019266624
H    3.0549351568    4.2184892562    3.2106114991
H    1.6626086829    3.1395326868    2.9998126897
H    2.5080592919    3.7713731851    1.5822170835
O    1.976680601    1.2329889722    1.1844948657
O    3.7584709562    -0.0223443085    1.7650068524
C    0.8710735817    -1.7899574031    2.5240768609
C    0.1250117205    -2.2468193487    3.7790355691
C    -0.3023713101    -3.7355068419    3.5614691324
H    -0.9677366403    -3.9984288515    4.3916042123
H    0.5914333228    -4.3608093657    3.6504033055
C    -0.9674313876    -4.0150276739    2.2338126346
C    -2.3355998587    -3.8048471564    2.017115155
H    -2.9673837017    -3.4628420922    2.8315723299
C    1.0826231933    -2.1714197541    4.9829508292
H    1.9781167679    -2.7740433023    4.8132484559
H    0.5737170958    -2.5435978765    5.8781677285
H    1.3910068251    -1.1370207998    5.1721726875
C    -1.1036836327    -1.363928973    4.0369978068
H    -1.6173003764    -1.7175389387    4.9370589745
H    -1.8091529269    -1.3916656027    3.2042992471
H    -0.8093991023    -0.3237268184    4.1977325117
O    0.2624104028    -0.958159929    1.7636416251
O    2.0248228021    -2.2615475682    2.2985696176
Rh    1.1728001536    -0.2645734777    0.0673477234
C    -0.3846454802    0.5771422617    -0.6579315496
C    -0.3360896874    1.4376835873    -1.8806937938
O    0.0674199696    2.6510137577    -1.5413581901
C    0.3149563431    3.6096457568    -2.6200832881
O    -0.5299092199    1.0249863685    -3.008725084
H    -0.6513607644    3.866171146    -3.0631197807
H    0.9267230916    3.1123545846    -3.3734994576
C    1.0096557779    4.7986983004    -1.9946443337
H    1.9651127474    4.5008464023    -1.5529124567
H    1.203245223    5.5490381808    -2.767897976
H    0.3869960777    5.255766411    -1.218958126
C    -4.7844984466    -1.244779589    -1.464431083
C    -3.455015616    -0.8817726381    -1.7081329581
C    -2.8829500828    -0.9014047906    -2.9657821787
C    -3.6865700649    -1.286560615    -4.0460210328
C    -5.0200098296    -1.6411439849    -3.8501647307
C    -5.5629599556    -1.6234130335    -2.5682231155
I    -2.2377511804    -0.3003986431    0.0155128455
C    -5.3464262694    -1.2531340342    -0.0939465247
O    -6.6569541691    -1.4485121798    -0.0556453525
C    -7.2625712222    -1.4917681496    1.25844828
O    -4.6538904684    -1.0964990371    0.9090008617
H    -1.8562282132    -0.6054931315    -3.1267857235
H    -3.2521197029    -1.3044684281    -5.0402557881
H    -5.6364578307    -1.9370706643    -4.6919268544
H    -6.5945779113    -1.9070987849    -2.3985614747
H    -7.1069160285    -0.5397545516    1.7689586774
H    -6.8261576712    -2.304565655    1.8416664906
H    -8.3207113245    -1.6671239553    1.0762255378
C    -3.8312309181    5.9238799204    1.635637542
O    -4.8605844965    5.4840668448    2.1063270254
O    -3.7255074929    7.1793954589    1.1521442174
H    -4.5929048646    7.6105235317    1.281095238
C    -2.5200626513    5.1759005322    1.542350314
H    -1.9767322396    5.5084199981    0.6528473593
H    -1.9106189898    5.4740143959    2.4055842169
C    -2.7212273827    3.6498039888    1.552824282
C    -1.3880945067    2.9404556908    1.6353257731
C    -1.0763748079    2.0368691067    2.5680520396
H    -1.7818200642    1.7632711339    3.3499279558
H    -0.1141811722    1.537473547    2.5700161473
H    -0.6592006642    3.1821787679    0.8627532398
C    -3.5032379666    3.1731296395    0.3347438892
C    -4.7019110678    2.468296498    0.4911259925
C    -5.3960511805    1.9844940347    -0.6200481666
C    -4.8912498545    2.1829773557    -1.9065834041
C    -3.7005430676    2.8934953743    -2.0751264834
C    -3.0209509764    3.3924201442    -0.9624140078
H    -2.1038650013    3.9530274014    -1.1047207766
H    -3.3039865682    3.0634203741    -3.0720421165
H    -5.4196225636    1.7872984495    -2.7685631081
H    -6.3304013806    1.4482331026    -0.481263517
H    -5.0935357142    2.2993868512    1.489898423
H    -3.3040943579    3.3982979253    2.444028362

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).


