%mem=156GB
%nProcShared=36
#P B3LYP/GenECP   SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ 

SP

0 1
C    -3.7758325209    0.7050511029    -1.2134321801
C    -4.7540536534    0.3872077845    -2.3496896652
C    -6.0563255049    -0.1987755368    -1.7167245738
H    -6.5639570751    0.6071503294    -1.178098102
H    -6.708561699    -0.5016058834    -2.5440030618
C    -5.8210640902    -1.3584766333    -0.7768558979
C    -5.7697012937    -2.6826386878    -1.2314378032
H    -5.9502812258    -2.8995450083    -2.2808004712
C    -5.5053742279    -3.7252374958    -0.3406949337
H    -5.4797962663    -4.7498865271    -0.7010733899
C    -5.6175501606    -1.1140543053    0.5862748426
H    -5.6698083031    -0.0937114924    0.950921727
C    -5.098557063    1.7055909095    -3.0705062511
H    -5.8280589751    1.5117146185    -3.8643856722
H    -5.5217475628    2.4348442176    -2.3751371108
H    -4.2049573447    2.1433109664    -3.529770829
C    -4.1441595981    -0.6036284809    -3.3451420226
H    -4.8560005408    -0.7937520917    -4.1558009882
H    -3.2238842452    -0.2032502841    -3.7803325219
H    -3.9101221148    -1.5529923523    -2.8622879632
C    -1.1647774581    3.1996033951    -0.9259691371
C    -0.6931879341    4.2801698636    -1.9037761863
C    -0.2813689896    5.5378946626    -1.0782218497
H    0.0761369003    6.2885249528    -1.7925103557
H    -1.1788917058    5.9413328693    -0.5997893864
C    0.7739222429    5.2669498687    -0.0314029958
C    2.1384021011    5.4058055274    -0.312776696
H    2.4543708273    5.7504639552    -1.2936642021
C    3.0920852399    5.1199291109    0.6647708407
H    4.144188478    5.2561489654    0.4396033999
C    0.3964577495    4.839261958    1.2474946679
H    -0.6580850356    4.74952284    1.4819619481
C    -1.8870044375    4.6449308128    -2.8101047231
H    -2.7390215217    4.99278679    -2.2202638957
H    -1.5920715415    5.4390285681    -3.5047123253
H    -2.205091162    3.7782967241    -3.4009179117
C    0.4746859728    3.7853510513    -2.7585687453
H    0.7799887321    4.5741893855    -3.4549852145
H    1.3354331207    3.5151879828    -2.146221219
H    0.1885607564    2.9055124078    -3.3394483736
O    -2.6548077885    0.0955386273    -1.201291161
O    -4.1609569668    1.5589877757    -0.3559453447
O    -0.5767854827    2.066027702    -0.9492678397
O    -2.1247969108    3.5149566859    -0.1565857983
Rh    -2.8876476667    2.1283443733    1.1578744934
C    -3.0215238531    -0.5242134748    2.345817128
C    -3.582318921    -1.5819352139    3.3037958055
C    -5.0843467717    -1.8105973243    2.9434278917
H    -5.6370802343    -0.9040002999    3.2074728074
H    -5.4489442357    -2.616416426    3.5909016349
C    -5.3388444575    -2.1440813942    1.4918486866
C    -5.2864748076    -3.4594678836    1.0121789071
H    -5.0928559424    -4.2774856382    1.7005770106
C    -3.4975458443    -1.0235009458    4.7387333438
H    -3.9219514946    -1.7486957881    5.4414957592
H    -4.0483179546    -0.0839648192    4.8283548145
H    -2.4551968722    -0.8423289991    5.0256773767
C    -2.7984645286    -2.8941257906    3.2185821924
H    -3.2467868476    -3.6312083822    3.8934708432
H    -1.7633575911    -2.7395135989    3.5325562547
H    -2.7974761098    -3.3058910422    2.208108208
O    -2.0679769257    -0.8595675181    1.5621059656
O    -3.5569110601    0.62384845    2.3974848712
C    -0.3465389547    2.0429820128    2.5844727425
C    0.6741581261    2.4573134623    3.6497875893
C    0.8790360485    4.0017488722    3.5757633661
H    1.6114245475    4.2628616402    4.3484464557
H    -0.0658892921    4.4831074362    3.8458721488
C    1.3395187566    4.5134765013    2.2295244957
C    2.6983348276    4.6651761467    1.9242901042
H    3.4465069019    4.4409578089    2.6800487895
C    0.0768343407    2.1012741163    5.0272253905
H    -0.8778191853    2.6104258078    5.1858307541
H    0.770649781    2.4016212477    5.8198999832
H    -0.0882893534    1.0208398102    5.1122079705
C    2.004996797    1.7219296346    3.4522582843
H    2.7065106577    2.0232632361    4.2387260704
H    2.4559949451    1.9439767374    2.4833037725
H    1.8647268215    0.6401929084    3.5126774815
O    0.008051763    1.1351230641    1.7611476903
O    -1.478085193    2.6188375259    2.5974682071
Rh    -1.2590602165    0.5440509264    0.2613052682
C    0.0894603703    -0.8380675283    -0.4025437293
C    -0.143079114    -1.4028148019    -1.7822256229
O    -0.988426148    -2.4539484909    -1.7634078555
C    -1.4287603882    -3.0051702169    -3.0601944872
O    0.2073557909    -0.8600779028    -2.8032147555
H    -0.5340474137    -3.3690825297    -3.5590458581
H    -1.8615494322    -2.1760933774    -3.6167996883
C    -2.4264606982    -4.0988802906    -2.7572355408
H    -3.2642011384    -3.722450939    -2.1626325867
H    -2.8218396164    -4.484423064    -3.7027219106
H    -1.9448463443    -4.9241339147    -2.2271092065
C    4.0685410944    2.2930798452    -1.6756820257
C    3.0723297459    1.3272661219    -1.905734664
C    2.5171483104    1.1303828051    -3.1618885672
C    2.9349239682    1.938237241    -4.2228196754
C    3.8913392447    2.9310612904    -4.0208022139
C    4.4547238115    3.0984159992    -2.7601649883
I    2.3959839501    0.0661065012    -0.2826179757
C    4.7668174844    2.4317168604    -0.3708727244
O    5.6871967055    3.4053914836    -0.3720327081
C    6.4405718497    3.5500268819    0.8482222784
O    4.5621762194    1.7176105425    0.5979484067
H    1.7521164728    0.3820578254    -3.3096437034
H    2.4960218997    1.7871543367    -5.2039409439
H    4.2093217039    3.5643529705    -4.8422375604
H    5.2195925408    3.8469938017    -2.5957613267
H    6.9944662407    2.6324678677    1.0580123723
H    5.7707172377    3.7704378215    1.6819195456
H    7.121117025    4.3805222693    0.6684458923
C    0.0469581936    -2.8723427938    1.0822279288
O    0.4653635797    -1.7227748577    0.6658448756
O    -0.7937024251    -3.6096955546    0.4705356031
H    -1.0084370676    -3.2564289869    -0.4577139204
C    0.6272757587    -3.3664913885    2.3556623682
H    0.6575664839    -2.5478973107    3.0770782301
H    -0.0360450719    -4.1477680015    2.7279144867
C    2.0524948198    -3.9774398283    2.1413784035
C    2.367091445    -4.883246157    3.3098731767
C    2.597882782    -6.1894454852    3.1790559361
H    2.8407384297    -6.815180692    4.0333872246
H    2.5598518541    -6.6743887145    2.2060290672
H    2.4194047409    -4.4066130591    4.2888239793
C    3.1527781893    -2.9401853931    1.9743967642
C    4.1185806426    -3.1294700904    0.9784268242
C    5.1943864983    -2.2498385383    0.8576113044
C    5.3212544561    -1.1678950304    1.7308074725
C    4.3628207923    -0.9709236781    2.7265237472
C    3.2889366636    -1.8533276848    2.8492038905
H    2.5594738292    -1.6885907364    3.6378201934
H    4.4441255019    -0.1246144722    3.4014207143
H    6.1473694556    -0.472134446    1.6271940193
H    5.9297109774    -2.4074650025    0.0735181559
H    4.0118358872    -3.9532825901    0.2845615866
H    2.0185846296    -4.590514846    1.2404841258
F    1.7547235134    -3.3694184433    -0.9821541457
P    2.0211011617    -4.6590260971    -1.9886767111
F    2.2635562696    -5.9240389073    -2.9752990848
F    1.6413571879    -3.7065328748    -3.2636922916
F    3.5834837823    -4.214056661    -2.1180696484
F    2.391382703    -5.5823274202    -0.6841191442
F    0.4435527131    -5.0691349997    -1.8170152828

C H 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).


