%mem=22GB
%nProcShared=12
%chk=D3BJ1-Rh-Carbynoid-t1-WFN-bs2-NBO.chk
#B3LYP/GenECP Pop=(NBORead,SaveNBO)  SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ

Rh2(OAc)4-Sub1

1 1
Rh    -0.9979094347    0.0715424677    0.1774007351
O    0.5610025858    -1.0377818744    -0.5579483103
C    0.3282712469    -2.1399640669    -1.170271712
C    1.5424910865    -2.9152305752    -1.6062062834
O    -2.6699958204    1.0727624527    0.833386196
C    -3.8336133568    0.6327889007    0.5225262178
O    -4.068122033    -0.415867613    -0.150739815
Rh    -2.4967958392    -1.5681887431    -0.8168370841
O    -2.4647119618    -2.5652149386    0.9790617744
C    -1.7594398003    -2.1184980489    1.9315321792
C    -1.7681978108    -2.8493891276    3.2451813739
O    -1.1085778612    1.0122932948    -1.6683526448
C    -1.8004057744    0.5300573377    -2.6322355968
C    -1.7804112624    1.3167573075    -3.9151966387
O    -1.0356574178    -1.0607298579    1.8741883484
C    -4.9996207072    1.4456334392    1.0176741901
O    -2.4877618319    -0.5326223596    -2.5827964928
O    -0.8213587025    -2.6131031745    -1.4168720006
H    -2.2191857979    2.304020022    -3.7388970925
H    -2.1795761996    -3.8516366259    3.1199790539
H    -2.389163323    -2.291790351    3.9551126209
H    -0.7558010018    -2.8997394135    3.6527654228
H    2.1866847591    -2.2753378297    -2.2166384166
H    1.2515236701    -3.8012727666    -2.170814674
H    2.1139658702    -3.2090325627    -0.719982053
H    -5.9388195578    1.033506754    0.6477930876
H    -5.0008102035    1.4433065382    2.1124706401
H    -4.8876698204    2.482868286    0.6880943832
H    -0.7456739539    1.4647561925    -4.2377932846
H    -2.3438676951    0.7956863609    -4.6897780596
C    3.4569434185    -2.4097743028    2.2772496998
C    4.2004423206    -1.9489478578    1.193253783
C    3.8709634835    -0.7382717153    0.5635923711
C    2.7713204939    -0.0431336737    1.0638170857
C    2.0258283991    -0.4534060964    2.1516123697
C    2.3823600918    -1.6624336182    2.7592881955
C    4.6810389087    -0.1980909412    -0.5564408586
O    5.5719302795    -1.0581096531    -1.025957681
C    6.4203768233    -0.5860727671    -2.0998805683
I    2.1533601984    1.7890696205    0.0549693767
C    0.0779880709    1.5856266515    0.6788236848
C    -0.4926113077    2.8924049378    1.1113043119
O    -0.440805746    3.143873038    2.3014108223
O    -1.0423562055    3.6163165395    0.1563185612
C    -1.7478744961    4.814467631    0.5836987755
O    4.5350446595    0.9417379504    -0.9902693211
H    1.1758827131    0.1111020677    2.5118686792
H    1.8101202941    -2.0079055641    3.6136512129
H    3.7259893196    -3.3458648316    2.7540435449
H    5.0509894532    -2.509223804    0.8244526473
H    6.998162332    0.2768358188    -1.7642136939
H    5.8089018234    -0.3141839914    -2.9620035455
H    -1.0626348631    5.4810221133    1.1092333073
H    -2.5777953665    4.5314047473    1.2332022078
H    -2.1089394249    5.2695678462    -0.3356306002
H    7.0727582749    -1.4246755701    -2.3339784327

H C 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).

$nbo nlmo bndidx $end


