loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
bc3956a69f
srDFT_G2/Ref/Molecules/g09/VTZ/BeH.out

1918 lines
116 KiB
Plaintext
Raw Normal View History

VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=BeH.inp
Output=BeH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-187770.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 187771.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 10:58:33 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Be
H 1 RBEH
Variables:
RBEH 1.34381
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 9 1
AtmWgt= 9.0121825 1.0078250
NucSpn= 3 1
AtZEff= 0.0000000 0.0000000
NQMom= 5.2880000 0.0000000
NMagM= -1.1779000 2.7928460
AtZNuc= 4.0000000 1.0000000
Leave Link 101 at Tue Mar 26 10:58:33 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 4 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.343807
---------------------------------------------------------------------
Stoichiometry BeH(2)
Framework group C*V[C*(HBe)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 4 0 0.000000 0.000000 0.268761
2 1 0 0.000000 0.000000 -1.075046
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
Leave Link 202 at Tue Mar 26 10:58:33 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 36 were deleted.
AO basis set (Overlap normalization):
Atom Be1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813
0.6863000000D+04 0.2378487177D-03
0.1030000000D+04 0.1840300287D-02
0.2347000000D+03 0.9525866910D-02
0.6656000000D+02 0.3825311494D-01
0.2169000000D+02 0.1208886148D+00
0.7734000000D+01 0.2842867166D+00
0.2916000000D+01 0.4302852592D+00
0.1130000000D+01 0.2672517088D+00
Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.507885565813
0.2347000000D+03 -0.2265484465D-04
0.6656000000D+02 -0.1659512842D-03
0.2169000000D+02 -0.2303610689D-02
0.7734000000D+01 -0.1232783480D-01
0.2916000000D+01 -0.6755400228D-01
0.1130000000D+01 -0.1611681351D+00
0.1101000000D+00 0.1063004003D+01
Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.507885565813
0.2577000000D+00 0.1000000000D+01
Atom Be1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.507885565813
0.4409000000D-01 0.1000000000D+01
Atom Be1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.507885565813
0.7436000000D+01 0.3654877802D-01
0.1577000000D+01 0.2139751205D+00
0.4352000000D+00 0.8448841030D+00
Atom Be1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.507885565813
0.1438000000D+00 0.1000000000D+01
Atom Be1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.507885565813
0.4994000000D-01 0.1000000000D+01
Atom Be1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.507885565813
0.3480000000D+00 0.1000000000D+01
Atom Be1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.507885565813
0.1803000000D+00 0.1000000000D+01
Atom Be1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.507885565813
0.3250000000D+00 0.1000000000D+01
Atom H2 Shell 11 S 3 bf 31 - 31 0.000000000000 0.000000000000 -2.031542263251
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 12 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.031542263251
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -2.031542263251
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.031542263251
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 37 - 39 0.000000000000 0.000000000000 -2.031542263251
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 16 D 1 bf 40 - 44 0.000000000000 0.000000000000 -2.031542263251
0.1057000000D+01 0.1000000000D+01
There are 24 symmetry adapted cartesian basis functions of A1 symmetry.
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
There are 20 symmetry adapted basis functions of A1 symmetry.
There are 4 symmetry adapted basis functions of A2 symmetry.
There are 10 symmetry adapted basis functions of B1 symmetry.
There are 10 symmetry adapted basis functions of B2 symmetry.
44 basis functions, 71 primitive gaussians, 50 cartesian basis functions
3 alpha electrons 2 beta electrons
nuclear repulsion energy 1.5751579762 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 10:58:34 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 44 RedAO= T EigKep= 1.21D-02 NBF= 20 4 10 10
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
Leave Link 302 at Tue Mar 26 10:58:34 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 10:58:35 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -15.1148525723822
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA)
(DLTA) (PHI) (PHI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (PI) (PI) (SG)
The electronic state of the initial guess is 2-SG.
Leave Link 401 at Tue Mar 26 10:58:35 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2478425.
IVT= 26774 IEndB= 26774 NGot= 33554432 MDV= 33266649
LenX= 33266649 LenY= 33263708
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -15.1336650621419
DIIS: error= 2.89D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -15.1336650621419 IErMin= 1 ErrMin= 2.89D-02
ErrMax= 2.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-02 BMatP= 2.15D-02
IDIUse=3 WtCom= 7.11D-01 WtEn= 2.89D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.158 Goal= None Shift= 0.000
GapD= 0.158 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.89D-03 MaxDP=1.42D-01 OVMax= 1.43D-01
Cycle 2 Pass 1 IDiag 1:
E= -15.1414110925562 Delta-E= -0.007746030414 Rises=F Damp=T
DIIS: error= 1.34D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -15.1414110925562 IErMin= 2 ErrMin= 1.34D-02
ErrMax= 1.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.42D-03 BMatP= 2.15D-02
IDIUse=3 WtCom= 8.66D-01 WtEn= 1.34D-01
Coeff-Com: -0.861D+00 0.186D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.746D+00 0.175D+01
Gap= 0.120 Goal= None Shift= 0.000
RMSDP=4.38D-03 MaxDP=9.99D-02 DE=-7.75D-03 OVMax= 1.10D-01
Cycle 3 Pass 1 IDiag 1:
E= -15.1487763134945 Delta-E= -0.007365220938 Rises=F Damp=F
DIIS: error= 9.78D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -15.1487763134945 IErMin= 3 ErrMin= 9.78D-03
ErrMax= 9.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-04 BMatP= 5.42D-03
IDIUse=3 WtCom= 9.02D-01 WtEn= 9.78D-02
Coeff-Com: -0.511D+00 0.945D+00 0.565D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.461D+00 0.853D+00 0.608D+00
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=4.13D-03 MaxDP=1.18D-01 DE=-7.37D-03 OVMax= 6.73D-02
Cycle 4 Pass 1 IDiag 1:
E= -15.1515346874113 Delta-E= -0.002758373917 Rises=F Damp=F
DIIS: error= 4.71D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -15.1515346874113 IErMin= 4 ErrMin= 4.71D-03
ErrMax= 4.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 9.69D-04
IDIUse=3 WtCom= 9.53D-01 WtEn= 4.71D-02
Coeff-Com: -0.344D+00 0.637D+00 0.176D+00 0.530D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.327D+00 0.607D+00 0.168D+00 0.552D+00
Gap= 0.126 Goal= None Shift= 0.000
RMSDP=4.34D-04 MaxDP=1.04D-02 DE=-2.76D-03 OVMax= 1.08D-02
Cycle 5 Pass 1 IDiag 1:
E= -15.1517720321340 Delta-E= -0.000237344723 Rises=F Damp=F
DIIS: error= 3.42D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -15.1517720321340 IErMin= 5 ErrMin= 3.42D-03
ErrMax= 3.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-05 BMatP= 1.65D-04
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.42D-02
Coeff-Com: 0.451D-01-0.767D-01-0.212D+00-0.201D+01 0.325D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.436D-01-0.741D-01-0.205D+00-0.194D+01 0.318D+01
Gap= 0.126 Goal= None Shift= 0.000
RMSDP=1.66D-03 MaxDP=3.70D-02 DE=-2.37D-04 OVMax= 3.68D-02
Cycle 6 Pass 1 IDiag 1:
E= -15.1520554505638 Delta-E= -0.000283418430 Rises=F Damp=F
DIIS: error= 4.46D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -15.1520554505638 IErMin= 6 ErrMin= 4.46D-04
ErrMax= 4.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 8.92D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.46D-03
Coeff-Com: 0.469D-03-0.274D-02 0.492D-01-0.222D-01 0.212D-01 0.954D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.467D-03-0.272D-02 0.489D-01-0.221D-01 0.211D-01 0.954D+00
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=2.82D-04 MaxDP=5.68D-03 DE=-2.83D-04 OVMax= 5.59D-03
Cycle 7 Pass 1 IDiag 1:
E= -15.1520634094993 Delta-E= -0.000007958936 Rises=F Damp=F
DIIS: error= 1.87D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -15.1520634094993 IErMin= 7 ErrMin= 1.87D-05
ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-09 BMatP= 2.33D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.114D-02-0.199D-02-0.223D-03 0.436D-01-0.592D-01 0.529D-01
Coeff-Com: 0.964D+00
Coeff: 0.114D-02-0.199D-02-0.223D-03 0.436D-01-0.592D-01 0.529D-01
Coeff: 0.964D+00
Gap= 0.127 Goal= None Shift= 0.000
RMSDP=1.82D-05 MaxDP=3.94D-04 DE=-7.96D-06 OVMax= 3.49D-04
Cycle 8 Pass 1 IDiag 1:
E= -15.1520634313371 Delta-E= -0.000000021838 Rises=F Damp=F
DIIS: error= 9.31D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -15.1520634313371 IErMin= 8 ErrMin= 9.31D-06
ErrMax= 9.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-10 BMatP= 6.64D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.251D-03 0.404D-03 0.120D-02-0.162D-02 0.230D-02-0.787D-02
Coeff-Com: -0.217D+00 0.122D+01
Coeff: -0.251D-03 0.404D-03 0.120D-02-0.162D-02 0.230D-02-0.787D-02
Coeff: -0.217D+00 0.122D+01
Gap= 0.126 Goal= None Shift= 0.000
RMSDP=4.86D-06 MaxDP=9.32D-05 DE=-2.18D-08 OVMax= 1.03D-04
Cycle 9 Pass 1 IDiag 1:
E= -15.1520634333353 Delta-E= -0.000000001998 Rises=F Damp=F
DIIS: error= 2.40D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -15.1520634333353 IErMin= 9 ErrMin= 2.40D-06
ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 6.85D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.456D-04 0.816D-04 0.135D-04-0.196D-02 0.179D-02 0.220D-02
Coeff-Com: -0.317D-01-0.186D+00 0.122D+01
Coeff: -0.456D-04 0.816D-04 0.135D-04-0.196D-02 0.179D-02 0.220D-02
Coeff: -0.317D-01-0.186D+00 0.122D+01
Gap= 0.126 Goal= None Shift= 0.000
RMSDP=1.18D-06 MaxDP=2.59D-05 DE=-2.00D-09 OVMax= 2.60D-05
Cycle 10 Pass 1 IDiag 1:
E= -15.1520634335716 Delta-E= -0.000000000236 Rises=F Damp=F
DIIS: error= 3.33D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -15.1520634335716 IErMin=10 ErrMin= 3.33D-07
ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-13 BMatP= 6.68D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.719D-05-0.122D-04-0.127D-04 0.455D-03-0.525D-03-0.477D-03
Coeff-Com: 0.923D-02 0.418D-01-0.245D+00 0.119D+01
Coeff: 0.719D-05-0.122D-04-0.127D-04 0.455D-03-0.525D-03-0.477D-03
Coeff: 0.923D-02 0.418D-01-0.245D+00 0.119D+01
Gap= 0.126 Goal= None Shift= 0.000
RMSDP=1.45D-07 MaxDP=2.80D-06 DE=-2.36D-10 OVMax= 3.26D-06
Cycle 11 Pass 1 IDiag 1:
E= -15.1520634335741 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 5.79D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -15.1520634335741 IErMin=11 ErrMin= 5.79D-08
ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-14 BMatP= 8.09D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.425D-06-0.790D-06-0.665D-06-0.409D-04 0.710D-04-0.540D-05
Coeff-Com: -0.668D-03-0.230D-02 0.715D-02-0.749D-01 0.107D+01
Coeff: 0.425D-06-0.790D-06-0.665D-06-0.409D-04 0.710D-04-0.540D-05
Coeff: -0.668D-03-0.230D-02 0.715D-02-0.749D-01 0.107D+01
Gap= 0.126 Goal= None Shift= 0.000
RMSDP=1.96D-08 MaxDP=3.86D-07 DE=-2.51D-12 OVMax= 4.49D-07
Cycle 12 Pass 1 IDiag 1:
E= -15.1520634335742 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.51D-09 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -15.1520634335742 IErMin=12 ErrMin= 4.51D-09
ErrMax= 4.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-16 BMatP= 2.31D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.316D-08-0.214D-07 0.620D-06 0.690D-06-0.918D-06 0.682D-05
Coeff-Com: -0.417D-04-0.235D-03 0.118D-02-0.102D-01-0.672D-02 0.102D+01
Coeff: -0.316D-08-0.214D-07 0.620D-06 0.690D-06-0.918D-06 0.682D-05
Coeff: -0.417D-04-0.235D-03 0.118D-02-0.102D-01-0.672D-02 0.102D+01
Gap= 0.126 Goal= None Shift= 0.000
RMSDP=2.41D-09 MaxDP=4.72D-08 DE=-6.39D-14 OVMax= 4.81D-08
SCF Done: E(ROHF) = -15.1520634336 A.U. after 12 cycles
NFock= 12 Conv=0.24D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.514907235852D+01 PE=-3.793262457815D+01 EE= 6.056330809826D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Mar 26 10:58:37 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 4.74D-04
Largest core mixing into a valence orbital is 7.25D-05
Largest valence mixing into a core orbital is 4.99D-04
Largest core mixing into a valence orbital is 6.28D-05
Range of M.O.s used for correlation: 2 44
NBasis= 44 NAE= 3 NBE= 2 NFC= 1 NFV= 0
NROrb= 43 NOA= 2 NOB= 1 NVA= 41 NVB= 42
Singles contribution to E2= -0.1435355602D-03
Leave Link 801 at Tue Mar 26 10:58:38 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 2 LenV= 33296402
LASXX= 19919 LTotXX= 19919 LenRXX= 19919
LTotAB= 22078 MaxLAS= 109650 LenRXY= 109650
NonZer= 118680 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 850465
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 33296402
LASXX= 10110 LTotXX= 10110 LenRXX= 54825
LTotAB= 10059 MaxLAS= 54825 LenRXY= 10059
NonZer= 59340 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 785780
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.8953146022D-03 E2= -0.1500133132D-02
alpha-beta T2 = 0.1404460372D-01 E2= -0.3143371557D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1007525942D+01
E2 = -0.3307738426D-01 EUMP2 = -0.15185140817836D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.15152063434D+02 E(PMP2)= -0.15185140818D+02
Leave Link 804 at Tue Mar 26 10:58:39 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2435395.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 990 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
MP4(R+Q)= 0.74252182D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 4.0431244D-03 conv= 1.00D-05.
RLE energy= -0.0325919194
E3= -0.69297060D-02 EROMP3= -0.15192070524D+02
E4(SDQ)= -0.19134566D-02 ROMP4(SDQ)= -0.15193983980D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.32584518E-01 E(Corr)= -15.184647951
NORM(A)= 0.10072494D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 5.9073212D-02 conv= 1.00D-05.
RLE energy= -0.0330347838
DE(Corr)= -0.39404523E-01 E(CORR)= -15.191467956 Delta=-6.82D-03
NORM(A)= 0.10075005D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 5.6792407D-02 conv= 1.00D-05.
RLE energy= -0.0354350221
DE(Corr)= -0.39543870E-01 E(CORR)= -15.191607304 Delta=-1.39D-04
NORM(A)= 0.10090769D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 4.3783833D-02 conv= 1.00D-05.
RLE energy= -0.0452285263
DE(Corr)= -0.40356754E-01 E(CORR)= -15.192420188 Delta=-8.13D-04
NORM(A)= 0.10192494D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.2491750D-02 conv= 1.00D-05.
RLE energy= -0.0455820605
DE(Corr)= -0.43794502E-01 E(CORR)= -15.195857935 Delta=-3.44D-03
NORM(A)= 0.10200313D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.4285132D-02 conv= 1.00D-05.
RLE energy= -0.0430608059
DE(Corr)= -0.43936621E-01 E(CORR)= -15.196000054 Delta=-1.42D-04
NORM(A)= 0.10168467D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 3.1904070D-04 conv= 1.00D-05.
RLE energy= -0.0431027573
DE(Corr)= -0.43077357E-01 E(CORR)= -15.195140791 Delta= 8.59D-04
NORM(A)= 0.10169328D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.2850041D-04 conv= 1.00D-05.
RLE energy= -0.0430906479
DE(Corr)= -0.43095480E-01 E(CORR)= -15.195158914 Delta=-1.81D-05
NORM(A)= 0.10169115D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.9950324D-05 conv= 1.00D-05.
RLE energy= -0.0430905129
DE(Corr)= -0.43090811E-01 E(CORR)= -15.195154244 Delta= 4.67D-06
NORM(A)= 0.10169099D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 7.0750738D-06 conv= 1.00D-05.
RLE energy= -0.0430904523
DE(Corr)= -0.43090482E-01 E(CORR)= -15.195153916 Delta= 3.29D-07
NORM(A)= 0.10169097D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.0425964D-06 conv= 1.00D-05.
RLE energy= -0.0430904881
DE(Corr)= -0.43090459E-01 E(CORR)= -15.195153893 Delta= 2.30D-08
NORM(A)= 0.10169098D+01
CI/CC converged in 11 iterations to DelEn= 2.30D-08 Conv= 1.00D-07 ErrA1= 2.04D-06 Conv= 1.00D-05
Largest amplitude= 3.46D-02
Time for triples= 1.14 seconds.
T4(CCSD)= -0.52966827D-03
T5(CCSD)= -0.26208482D-05
CCSD(T)= -0.15195686182D+02
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 10:59:05 2019, MaxMem= 33554432 cpu: 2.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (SG) (SG) (PI) (PI) (PI) (PI) (PHI)
(PHI) (DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (PI) (PI) (SG)
The electronic state is 2-SG.
Alpha occ. eigenvalues -- -4.71560 -0.48341 -0.31000
Alpha virt. eigenvalues -- 0.04270 0.04270 0.12279 0.17234 0.24477
Alpha virt. eigenvalues -- 0.24477 0.29121 0.44249 0.44249 0.45979
Alpha virt. eigenvalues -- 0.45979 0.50653 0.77193 0.82839 0.99925
Alpha virt. eigenvalues -- 0.99925 1.06728 1.06728 1.28484 1.28484
Alpha virt. eigenvalues -- 1.29083 1.29083 1.35635 1.36447 1.36447
Alpha virt. eigenvalues -- 1.37193 1.37193 1.48361 1.60931 1.60931
Alpha virt. eigenvalues -- 1.76943 2.03423 3.09585 3.69201 3.69201
Alpha virt. eigenvalues -- 4.00337 4.00337 4.26588 4.36185 4.36185
Alpha virt. eigenvalues -- 4.64482
Molecular Orbital Coefficients:
1 2 3 4 5
O O O V V
Eigenvalues -- -4.71560 -0.48341 -0.31000 0.04270 0.04270
1 1 Be 1S 0.99109 -0.12777 -0.12379 0.00000 0.00000
2 2S -0.00857 0.29168 0.41631 0.00000 0.00000
3 3S 0.01970 0.11723 0.16965 0.00000 0.00000
4 4S 0.00212 0.01644 0.24291 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.16298
6 5PY 0.00000 0.00000 0.00000 0.16298 0.00000
7 5PZ 0.00210 -0.13728 0.20167 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10543
9 6PY 0.00000 0.00000 0.00000 0.10543 0.00000
10 6PZ -0.00018 -0.16766 0.36204 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.85321
12 7PY 0.00000 0.00000 0.00000 0.85321 0.00000
13 7PZ 0.00020 -0.02100 0.17640 0.00000 0.00000
14 8D 0 -0.00060 0.02758 0.00299 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00106
16 8D-1 0.00000 0.00000 0.00000 0.00106 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00033 0.03149 0.00804 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.01504
21 9D-1 0.00000 0.00000 0.00000 0.01504 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00011 -0.01123 0.00333 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00466
26 10F-1 0.00000 0.00000 0.00000 -0.00466 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00063 0.17690 -0.05206 0.00000 0.00000
32 2S 0.00232 0.26832 -0.08066 0.00000 0.00000
33 3S 0.00052 0.19280 -0.04747 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00391
35 4PY 0.00000 0.00000 0.00000 0.00391 0.00000
36 4PZ 0.00051 0.00718 -0.00132 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.01871
38 5PY 0.00000 0.00000 0.00000 0.01871 0.00000
39 5PZ 0.00130 0.00882 0.00423 0.00000 0.00000
40 6D 0 0.00064 0.00316 -0.00044 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00239
42 6D-1 0.00000 0.00000 0.00000 0.00239 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.12279 0.17234 0.24477 0.24477 0.29121
1 1 Be 1S 0.01439 0.03847 0.00000 0.00000 0.00024
2 2S -0.31056 -0.59484 0.00000 0.00000 -1.10713
3 3S -0.04990 -0.12870 0.00000 0.00000 -0.52595
4 4S 2.01347 1.26007 0.00000 0.00000 -0.49931
5 5PX 0.00000 0.00000 0.00000 0.18975 0.00000
6 5PY 0.00000 0.00000 0.18975 0.00000 0.00000
7 5PZ 0.02499 -0.10975 0.00000 0.00000 0.15656
8 6PX 0.00000 0.00000 0.00000 1.21402 0.00000
9 6PY 0.00000 0.00000 1.21402 0.00000 0.00000
10 6PZ -0.08092 -1.16116 0.00000 0.00000 1.21564
11 7PX 0.00000 0.00000 0.00000 -1.11848 0.00000
12 7PY 0.00000 0.00000 -1.11848 0.00000 0.00000
13 7PZ -1.45346 1.01427 0.00000 0.00000 0.35251
14 8D 0 -0.09449 0.09555 0.00000 0.00000 -0.13134
15 8D+1 0.00000 0.00000 0.00000 0.00365 0.00000
16 8D-1 0.00000 0.00000 0.00365 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.18505 0.23396 0.00000 0.00000 0.16792
20 9D+1 0.00000 0.00000 0.00000 -0.00665 0.00000
21 9D-1 0.00000 0.00000 -0.00665 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00071 -0.10441 0.00000 0.00000 0.02555
25 10F+1 0.00000 0.00000 0.00000 0.00495 0.00000
26 10F-1 0.00000 0.00000 0.00495 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.06725 0.04585 0.00000 0.00000 0.03572
32 2S 0.02431 -0.47889 0.00000 0.00000 0.07298
33 3S -1.84657 -0.27257 0.00000 0.00000 2.46663
34 4PX 0.00000 0.00000 0.00000 0.00469 0.00000
35 4PY 0.00000 0.00000 0.00469 0.00000 0.00000
36 4PZ 0.00732 0.01174 0.00000 0.00000 -0.02433
37 5PX 0.00000 0.00000 0.00000 -0.00088 0.00000
38 5PY 0.00000 0.00000 -0.00088 0.00000 0.00000
39 5PZ -0.03905 -0.22722 0.00000 0.00000 0.19863
40 6D 0 0.00423 -0.00680 0.00000 0.00000 0.02553
41 6D+1 0.00000 0.00000 0.00000 -0.00386 0.00000
42 6D-1 0.00000 0.00000 -0.00386 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.44249 0.44249 0.45979 0.45979 0.50653
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00133
2 2S 0.00000 0.00000 0.00000 0.00000 -0.39299
3 3S 0.00000 0.00000 0.00000 0.00000 -0.45532
4 4S 0.00000 0.00000 0.00000 0.00000 -1.54940
5 5PX 0.00111 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00111 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00185
8 6PX -0.00378 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -0.00378 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.38174
11 7PX -0.00746 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.00746 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 1.29233
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.24128
15 8D+1 -0.32416 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.32416 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.34677 0.00000
18 8D-2 0.00000 0.00000 -0.34677 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -1.22855
20 9D+1 1.26219 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 1.26219 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 1.26930 0.00000
23 9D-2 0.00000 0.00000 1.26930 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.01703
25 10F+1 -0.02411 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 -0.02411 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00571 0.00000
28 10F-2 0.00000 0.00000 0.00571 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.09138
32 2S 0.00000 0.00000 0.00000 0.00000 -0.59000
33 3S 0.00000 0.00000 0.00000 0.00000 3.54746
34 4PX -0.01137 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 -0.01137 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02934
37 5PX 0.02194 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.02194 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.10827
40 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01605
41 6D+1 -0.00107 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 -0.00107 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 -0.00208 0.00000
44 6D-2 0.00000 0.00000 -0.00208 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.77193 0.82839 0.99925 0.99925 1.06728
1 1 Be 1S 0.08900 -0.00106 0.00000 0.00000 0.00000
2 2S -0.22018 -1.48010 0.00000 0.00000 0.00000
3 3S -0.09210 -1.18862 0.00000 0.00000 0.00000
4 4S 0.07446 -0.45157 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -1.36381 0.00000 -0.10067
6 5PY 0.00000 0.00000 0.00000 -1.36381 0.00000
7 5PZ 0.22645 -0.72439 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 1.55800 0.00000 -0.36622
9 6PY 0.00000 0.00000 0.00000 1.55800 0.00000
10 6PZ 0.56363 3.74431 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.63365 0.00000 0.01156
12 7PY 0.00000 0.00000 0.00000 -0.63365 0.00000
13 7PZ -0.08476 -0.40437 0.00000 0.00000 0.00000
14 8D 0 0.54211 -0.51506 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 -0.02406 0.00000 -0.20657
16 8D-1 0.00000 0.00000 0.00000 -0.02406 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -1.37546 -1.25373 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 -0.07240 0.00000 0.77556
21 9D-1 0.00000 0.00000 0.00000 -0.07240 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.09310 0.43497 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.02413 0.00000 0.24751
26 10F-1 0.00000 0.00000 0.00000 0.02413 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.08201 -0.07594 0.00000 0.00000 0.00000
32 2S 1.55119 2.93222 0.00000 0.00000 0.00000
33 3S -0.65099 1.58195 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.01169 0.00000 -0.09881
35 4PY 0.00000 0.00000 0.00000 0.01169 0.00000
36 4PZ 0.02060 -0.03343 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 -0.16537 0.00000 1.15903
38 5PY 0.00000 0.00000 0.00000 -0.16537 0.00000
39 5PZ -0.49338 1.22684 0.00000 0.00000 0.00000
40 6D 0 -0.03308 0.06932 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 -0.02630 0.00000 -0.02391
42 6D-1 0.00000 0.00000 0.00000 -0.02630 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 1.06728 1.28484 1.28484 1.29083 1.29083
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.10067 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY -0.36622 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.01156 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.20657 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.10040
18 8D-2 0.00000 0.00000 0.00000 0.10040 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.77556 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.07823
23 9D-2 0.00000 0.00000 0.00000 -0.07823 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.24751 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.99728
28 10F-2 0.00000 0.00000 0.00000 0.99728 0.00000
29 10F+3 0.00000 1.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 1.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY -0.09881 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 1.15903 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 -0.02391 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00456
44 6D-2 0.00000 0.00000 0.00000 -0.00456 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 1.35635 1.36447 1.36447 1.37193 1.37193
1 1 Be 1S -0.49680 0.00000 0.00000 0.00000 0.00000
2 2S -1.08627 0.00000 0.00000 0.00000 0.00000
3 3S 1.49163 0.00000 0.00000 0.00000 0.00000
4 4S 1.00977 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.01366 0.00000 0.00000
6 5PY 0.00000 -0.01366 0.00000 0.00000 0.00000
7 5PZ -0.23789 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.05923 0.00000 0.00000
9 6PY 0.00000 0.05923 0.00000 0.00000 0.00000
10 6PZ -0.55774 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.01078 0.00000 0.00000
12 7PY 0.00000 -0.01078 0.00000 0.00000 0.00000
13 7PZ -0.20339 0.00000 0.00000 0.00000 0.00000
14 8D 0 -1.14148 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 1.70058 0.00000 0.00000
16 8D-1 0.00000 1.70058 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 1.75733
18 8D-2 0.00000 0.00000 0.00000 1.75733 0.00000
19 9D 0 1.25996 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 -1.29725 0.00000 0.00000
21 9D-1 0.00000 -1.29725 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 -1.26696
23 9D-2 0.00000 0.00000 0.00000 -1.26696 0.00000
24 10F 0 -0.55427 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.28322 0.00000 0.00000
26 10F-1 0.00000 0.28322 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 -0.05317
28 10F-2 0.00000 0.00000 0.00000 -0.05317 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.06717 0.00000 0.00000 0.00000 0.00000
32 2S -0.53875 0.00000 0.00000 0.00000 0.00000
33 3S -0.84661 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 -0.02016 0.00000 0.00000
35 4PY 0.00000 -0.02016 0.00000 0.00000 0.00000
36 4PZ 0.03809 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 -0.10600 0.00000 0.00000
38 5PY 0.00000 -0.10600 0.00000 0.00000 0.00000
39 5PZ -0.41841 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.06349 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 -0.01022 0.00000 0.00000
42 6D-1 0.00000 -0.01022 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00963
44 6D-2 0.00000 0.00000 0.00000 0.00963 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 1.48361 1.60931 1.60931 1.76943 2.03423
1 1 Be 1S -0.35585 0.00000 0.00000 -0.47239 0.96506
2 2S -1.12459 0.00000 0.00000 -0.72916 5.51752
3 3S 0.48561 0.00000 0.00000 2.06669 -0.14984
4 4S -0.26100 0.00000 0.00000 0.20659 -0.51576
5 5PX 0.00000 0.00000 -0.01489 0.00000 0.00000
6 5PY 0.00000 -0.01489 0.00000 0.00000 0.00000
7 5PZ 0.19672 0.00000 0.00000 -1.14394 -0.99836
8 6PX 0.00000 0.00000 -0.64985 0.00000 0.00000
9 6PY 0.00000 -0.64985 0.00000 0.00000 0.00000
10 6PZ -0.31694 0.00000 0.00000 -0.55205 -4.04670
11 7PX 0.00000 0.00000 0.08375 0.00000 0.00000
12 7PY 0.00000 0.08375 0.00000 0.00000 0.00000
13 7PZ 0.67267 0.00000 0.00000 0.29462 -0.29196
14 8D 0 0.88974 0.00000 0.00000 1.74307 0.93162
15 8D+1 0.00000 0.00000 0.45626 0.00000 0.00000
16 8D-1 0.00000 0.45626 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.39729 0.00000 0.00000 -0.87946 2.12112
20 9D+1 0.00000 0.00000 0.51389 0.00000 0.00000
21 9D-1 0.00000 0.51389 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.88820 0.00000 0.00000 0.02112 -1.50953
25 10F+1 0.00000 0.00000 -1.34651 0.00000 0.00000
26 10F-1 0.00000 -1.34651 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.15261 0.00000 0.00000 -0.10462 -0.16716
32 2S -1.62024 0.00000 0.00000 -1.46895 -4.98326
33 3S 2.14514 0.00000 0.00000 0.11834 -2.78167
34 4PX 0.00000 0.00000 -0.09834 0.00000 0.00000
35 4PY 0.00000 -0.09834 0.00000 0.00000 0.00000
36 4PZ -0.08030 0.00000 0.00000 0.13811 -0.00306
37 5PX 0.00000 0.00000 1.59761 0.00000 0.00000
38 5PY 0.00000 1.59761 0.00000 0.00000 0.00000
39 5PZ 0.57806 0.00000 0.00000 -1.74089 -2.10356
40 6D 0 -0.03338 0.00000 0.00000 0.02603 -0.15415
41 6D+1 0.00000 0.00000 0.07324 0.00000 0.00000
42 6D-1 0.00000 0.07324 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 3.09585 3.69201 3.69201 4.00337 4.00337
1 1 Be 1S -0.28278 0.00000 0.00000 0.00000 0.00000
2 2S -2.03124 0.00000 0.00000 0.00000 0.00000
3 3S -0.43143 0.00000 0.00000 0.00000 0.00000
4 4S 0.46112 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.11577
6 5PY 0.00000 0.00000 0.00000 -0.11577 0.00000
7 5PZ 0.51616 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.05240
9 6PY 0.00000 0.00000 0.00000 -0.05240 0.00000
10 6PZ 2.11486 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.05191
12 7PY 0.00000 0.00000 0.00000 0.05191 0.00000
13 7PZ -0.27991 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.27354 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.56663
16 8D-1 0.00000 0.00000 0.00000 0.56663 0.00000
17 8D+2 0.00000 -0.08266 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 -0.08266 0.00000 0.00000
19 9D 0 -1.09581 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.30446
21 9D-1 0.00000 0.00000 0.00000 -0.30446 0.00000
22 9D+2 0.00000 -0.04488 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 -0.04488 0.00000 0.00000
24 10F 0 0.31839 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 -0.29912
26 10F-1 0.00000 0.00000 0.00000 -0.29912 0.00000
27 10F+2 0.00000 0.26553 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.26553 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -1.65454 0.00000 0.00000 0.00000 0.00000
32 2S 4.46397 0.00000 0.00000 0.00000 0.00000
33 3S -0.08286 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.92346
35 4PY 0.00000 0.00000 0.00000 0.92346 0.00000
36 4PZ 0.07894 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 -0.23315
38 5PY 0.00000 0.00000 0.00000 -0.23315 0.00000
39 5PZ 1.08584 0.00000 0.00000 0.00000 0.00000
40 6D 0 -0.16752 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.78391
42 6D-1 0.00000 0.00000 0.00000 0.78391 0.00000
43 6D+2 0.00000 1.04024 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 1.04024 0.00000 0.00000
41 42 43 44
V V V V
Eigenvalues -- 4.26588 4.36185 4.36185 4.64482
1 1 Be 1S 0.30022 0.00000 0.00000 0.02482
2 2S 0.68802 0.00000 0.00000 -0.62387
3 3S -0.88504 0.00000 0.00000 -1.49276
4 4S 0.18790 0.00000 0.00000 -0.15812
5 5PX 0.00000 0.00000 -0.13563 0.00000
6 5PY 0.00000 -0.13563 0.00000 0.00000
7 5PZ 0.70919 0.00000 0.00000 1.02675
8 6PX 0.00000 0.00000 -0.44669 0.00000
9 6PY 0.00000 -0.44669 0.00000 0.00000
10 6PZ -0.11200 0.00000 0.00000 1.06654
11 7PX 0.00000 0.00000 0.06767 0.00000
12 7PY 0.00000 0.06767 0.00000 0.00000
13 7PZ -0.29578 0.00000 0.00000 0.00102
14 8D 0 -0.89990 0.00000 0.00000 -0.56086
15 8D+1 0.00000 0.00000 0.43386 0.00000
16 8D-1 0.00000 0.43386 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.50030 0.00000 0.00000 -0.21386
20 9D+1 0.00000 0.00000 0.27335 0.00000
21 9D-1 0.00000 0.27335 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.20886 0.00000 0.00000 0.00656
25 10F+1 0.00000 0.00000 -0.49234 0.00000
26 10F-1 0.00000 -0.49234 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.14400 0.00000 0.00000 -0.58980
32 2S 1.11582 0.00000 0.00000 2.12468
33 3S -1.06199 0.00000 0.00000 0.83092
34 4PX 0.00000 0.00000 -0.96945 0.00000
35 4PY 0.00000 -0.96945 0.00000 0.00000
36 4PZ 0.98940 0.00000 0.00000 -1.02669
37 5PX 0.00000 0.00000 1.35453 0.00000
38 5PY 0.00000 1.35453 0.00000 0.00000
39 5PZ 0.00353 0.00000 0.00000 2.06717
40 6D 0 0.78962 0.00000 0.00000 0.92040
41 6D+1 0.00000 0.00000 0.91425 0.00000
42 6D-1 0.00000 0.91425 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Be 1S 1.01390
2 2S -0.09729 0.25847
3 3S -0.01645 0.10465 0.04291
4 4S -0.03007 0.10590 0.04318 0.05928
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00534 0.04390 0.01816 0.04674 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.02358 0.10182 0.04176 0.08519 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.01896 0.06731 0.02747 0.04251 0.00000
14 8D 0 -0.00449 0.00929 0.00373 0.00118 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00469 0.01253 0.00506 0.00247 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00114 -0.00189 -0.00075 0.00062 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.01554 0.02992 0.01192 -0.00974 0.00000
32 2S -0.02200 0.04466 0.01782 -0.01518 0.00000
33 3S -0.01824 0.03647 0.01456 -0.00836 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00025 0.00154 0.00063 -0.00020 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ -0.00036 0.00432 0.00178 0.00117 0.00000
40 6D 0 0.00028 0.00073 0.00031 -0.00005 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.05952
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.09603 0.00000 0.00000 0.15918
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.03846 0.00000 0.00000 0.06738
14 8D 0 0.00000 -0.00319 0.00000 0.00000 -0.00354
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00270 0.00000 0.00000 -0.00237
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00221 0.00000 0.00000 0.00309
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.03478 0.00000 0.00000 -0.04850
32 2S 0.00000 -0.05310 0.00000 0.00000 -0.07419
33 3S 0.00000 -0.03604 0.00000 0.00000 -0.04951
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.00125 0.00000 0.00000 -0.00168
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00036 0.00000 0.00000 0.00005
40 6D 0 0.00000 -0.00052 0.00000 0.00000 -0.00069
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.03156
14 8D 0 0.00000 0.00000 -0.00005 0.00077
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00076 0.00089 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00082 -0.00030 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.01290 0.00472 0.00000
32 2S 0.00000 0.00000 -0.01986 0.00716 0.00000
33 3S 0.00000 0.00000 -0.01242 0.00518 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.00038 0.00019 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00056 0.00026 0.00000
40 6D 0 0.00000 0.00000 -0.00014 0.00009 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00106
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.00033 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00515 0.00000
32 2S 0.00000 0.00000 0.00000 0.00780 0.00000
33 3S 0.00000 0.00000 0.00000 0.00569 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00022 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00031 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00010 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00014
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 -0.00216 0.00000
32 2S 0.00000 0.00000 0.00000 -0.00328 0.00000
33 3S 0.00000 0.00000 0.00000 -0.00232 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 -0.00008 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00008 0.00000
40 6D 0 0.00000 0.00000 0.00000 -0.00004 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.03400
32 2S 0.05167 0.07851
33 3S 0.03658 0.05556 0.03943
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00134 0.00203 0.00145 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00134 0.00203 0.00150 0.00000 0.00000
40 6D 0 0.00058 0.00089 0.00063 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00005
37 5PX 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000
39 5PZ 0.00006 0.00000 0.00000 0.00010
40 6D 0 0.00002 0.00000 0.00000 0.00003 0.00001
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00000
42 6D-1 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Be 1S 0.99858
2 2S -0.04576 0.08515
3 3S 0.00455 0.03403 0.01413
4 4S 0.00000 0.00478 0.00197 0.00027
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.01962 -0.04006 -0.01605 -0.00225 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.02124 -0.04890 -0.01966 -0.00276 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00288 -0.00613 -0.00246 -0.00034 0.00000
14 8D 0 -0.00412 0.00805 0.00322 0.00045 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00370 0.00918 0.00370 0.00052 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00155 -0.00328 -0.00131 -0.00018 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.02198 0.05159 0.02075 0.00291 0.00000
32 2S -0.03199 0.07824 0.03150 0.00442 0.00000
33 3S -0.02412 0.05623 0.02261 0.00317 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00041 0.00209 0.00085 0.00012 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00016 0.00256 0.00106 0.00015 0.00000
40 6D 0 0.00023 0.00092 0.00038 0.00005 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.01885
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.02302 0.00000 0.00000 0.02811
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00288 0.00000 0.00000 0.00352
14 8D 0 0.00000 -0.00379 0.00000 0.00000 -0.00462
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.00432 0.00000 0.00000 -0.00528
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00154 0.00000 0.00000 0.00188
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 -0.02428 0.00000 0.00000 -0.02966
32 2S 0.00000 -0.03683 0.00000 0.00000 -0.04499
33 3S 0.00000 -0.02647 0.00000 0.00000 -0.03232
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 -0.00098 0.00000 0.00000 -0.00120
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 -0.00121 0.00000 0.00000 -0.00148
40 6D 0 0.00000 -0.00043 0.00000 0.00000 -0.00053
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00044
14 8D 0 0.00000 0.00000 -0.00058 0.00076
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.00066 0.00087 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00024 -0.00031 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 -0.00371 0.00488 0.00000
32 2S 0.00000 0.00000 -0.00563 0.00740 0.00000
33 3S 0.00000 0.00000 -0.00405 0.00532 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.00015 0.00020 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 -0.00019 0.00024 0.00000
40 6D 0 0.00000 0.00000 -0.00007 0.00009 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00099
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.00035 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00557 0.00000
32 2S 0.00000 0.00000 0.00000 0.00845 0.00000
33 3S 0.00000 0.00000 0.00000 0.00607 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00023 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00028 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00010 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00013
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 -0.00199 0.00000
32 2S 0.00000 0.00000 0.00000 -0.00301 0.00000
33 3S 0.00000 0.00000 0.00000 -0.00216 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 -0.00008 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000
40 6D 0 0.00000 0.00000 0.00000 -0.00004 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.03129
32 2S 0.04747 0.07200
33 3S 0.03411 0.05173 0.03717
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00127 0.00193 0.00138 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00156 0.00237 0.00170 0.00000 0.00000
40 6D 0 0.00056 0.00085 0.00061 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00005
37 5PX 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000
39 5PZ 0.00006 0.00000 0.00000 0.00008
40 6D 0 0.00002 0.00000 0.00000 0.00003 0.00001
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00000
42 6D-1 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Be 1S 2.01248
2 2S -0.00818 0.34362
3 3S -0.00513 0.10972 0.05704
4 4S -0.00404 0.09592 0.02680 0.05955
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S -0.00028 0.01732 0.00521 -0.00110 0.00000
32 2S -0.00440 0.05866 0.01930 -0.00437 0.00000
33 3S -0.00547 0.06575 0.01986 -0.00373 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ -0.00001 0.00030 0.00021 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ -0.00004 0.00181 0.00128 0.00016 0.00000
40 6D 0 0.00003 0.00002 0.00008 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.07837
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.07579 0.00000 0.00000 0.18729
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.01069 0.00000 0.00000 0.05075
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.01262 0.00000 0.00000 0.02700
32 2S 0.00000 0.03474 0.00000 0.00000 0.07407
33 3S 0.00000 0.01473 0.00000 0.00000 0.04369
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00052 0.00000 0.00000 0.00022
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00066 0.00000 0.00000 0.00019
40 6D 0 0.00000 0.00019 0.00000 0.00000 -0.00002
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.03200
14 8D 0 0.00000 0.00000 0.00000 0.00153
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00146 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00307 0.00381 0.00000
32 2S 0.00000 0.00000 0.01062 0.00596 0.00000
33 3S 0.00000 0.00000 0.00921 0.00130 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 -0.00001 0.00008 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00004 0.00005 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00205
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00417 0.00000
32 2S 0.00000 0.00000 0.00000 0.00802 0.00000
33 3S 0.00000 0.00000 0.00000 0.00257 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00008 0.00000
40 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00026
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00174 0.00000
32 2S 0.00000 0.00000 0.00000 0.00173 0.00000
33 3S 0.00000 0.00000 0.00000 0.00019 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 H 1S 0.06530
32 2S 0.07002 0.15051
33 3S 0.02640 0.08464 0.07660
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 4PZ 0.00011
37 5PX 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000
39 5PZ 0.00008 0.00000 0.00000 0.00018
40 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
41 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44
41 6D+1 0.00000
42 6D-1 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Be 1S 1.98496 0.99290 0.99207 0.00083
2 2S 0.68494 0.48230 0.20264 0.27965
3 3S 0.23438 0.16184 0.07254 0.08930
4 4S 0.16919 0.15904 0.01015 0.14890
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.22830 0.16758 0.06072 0.10686
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.45897 0.35795 0.10102 0.25693
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.11636 0.10739 0.00898 0.09841
14 8D 0 0.01420 0.00703 0.00718 -0.00015
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.01819 0.00885 0.00934 -0.00049
20 9D+1 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00390 0.00203 0.00187 0.00017
25 10F+1 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
31 2 H 1S 0.23528 0.12209 0.11319 0.00890
32 2S 0.50949 0.26174 0.24776 0.01398
33 3S 0.33574 0.16605 0.16969 -0.00364
34 4PX 0.00000 0.00000 0.00000 0.00000
35 4PY 0.00000 0.00000 0.00000 0.00000
36 4PZ 0.00149 0.00075 0.00074 0.00001
37 5PX 0.00000 0.00000 0.00000 0.00000
38 5PY 0.00000 0.00000 0.00000 0.00000
39 5PZ 0.00430 0.00232 0.00198 0.00035
40 6D 0 0.00031 0.00016 0.00015 0.00001
41 6D+1 0.00000 0.00000 0.00000 0.00000
42 6D-1 0.00000 0.00000 0.00000 0.00000
43 6D+2 0.00000 0.00000 0.00000 0.00000
44 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Be 3.481781 0.431613
2 H 0.431613 0.654992
Atomic-Atomic Spin Densities.
1 2
1 Be 0.986117 -0.005709
2 H -0.005709 0.025301
Mulliken charges and spin densities:
1 2
1 Be 0.086605 0.980408
2 H -0.086605 0.019592
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Be 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 23.3397
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.2446 Tot= 0.2446
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.6155 YY= -6.6155 ZZ= -11.2228
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.5358 YY= 1.5358 ZZ= -3.0715
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -6.0571 XYY= 0.0000
XXY= 0.0000 XXZ= -1.1036 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.1036 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -12.5085 YYYY= -12.5085 ZZZZ= -42.5487 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.1695 XXZZ= -9.0948 YYZZ= -9.0948
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.575157976226D+00 E-N=-3.793262456712D+01 KE= 1.514907235852D+01
Symmetry A1 KE= 1.514907235852D+01
Symmetry A2 KE=-6.946864659556D-52
Symmetry B1 KE= 0.000000000000D+00
Symmetry B2 KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -4.715596 6.772768
2 O -0.483408 0.564283
3 O -0.310001 0.474972
4 V 0.042703 0.188385
5 V 0.042703 0.188385
6 V 0.122790 0.184046
7 V 0.172338 0.340879
8 V 0.244772 0.513477
9 V 0.244772 0.513477
10 V 0.291211 0.523540
11 V 0.442493 0.558155
12 V 0.442493 0.558155
13 V 0.459788 0.555214
14 V 0.459788 0.555214
15 V 0.506531 0.709197
16 V 0.771932 1.160489
17 V 0.828394 1.359096
18 V 0.999253 1.941115
19 V 0.999253 1.941115
20 V 1.067278 1.226313
21 V 1.067278 1.226313
22 V 1.284840 1.462500
23 V 1.284840 1.462500
24 V 1.290830 1.463173
25 V 1.290830 1.463173
26 V 1.356354 2.400831
27 V 1.364473 1.690363
28 V 1.364473 1.690363
29 V 1.371933 1.706629
30 V 1.371933 1.706629
31 V 1.483609 2.060929
32 V 1.609313 1.761987
33 V 1.609313 1.761987
34 V 1.769434 3.072045
35 V 2.034230 3.834888
36 V 3.095853 4.371549
37 V 3.692014 3.895824
38 V 3.692014 3.895824
39 V 4.003370 4.424947
40 V 4.003370 4.424947
41 V 4.265877 5.093929
42 V 4.361851 4.710896
43 V 4.361851 4.710896
44 V 4.644819 5.239079
Total kinetic energy from orbitals= 1.562404405760D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Be(9) 0.26639 -167.39952 -59.73231 -55.83847
2 H(1) 0.01488 66.52397 23.73740 22.19001
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.058781 -0.058781 0.117563
2 Atom -0.011473 -0.011473 0.022946
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.0588 4.409 1.573 1.471 1.0000 0.0000 0.0000
1 Be(9) Bbb -0.0588 4.409 1.573 1.471 0.0000 1.0000 0.0000
Bcc 0.1176 -8.818 -3.147 -2.941 0.0000 0.0000 1.0000
Baa -0.0115 -6.121 -2.184 -2.042 0.0000 1.0000 0.0000
2 H(1) Bbb -0.0115 -6.121 -2.184 -2.042 1.0000 0.0000 0.0000
Bcc 0.0229 12.243 4.369 4.084 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 10:59:06 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Be1H1(2)\LOOS\26-Mar-2019
\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\\
Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1520634\MP2=-15.1851408\MP3
=-15.1920705\PUHF=-15.1520634\PMP2-0=-15.1851408\MP4SDQ=-15.193984\CCS
D=-15.1951539\CCSD(T)=-15.1956862\RMSD=2.406e-09\PG=C*V [C*(H1Be1)]\\@
THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS.
-- ZIGGY
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds.
File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 10:59:06 2019.
Reference in New Issue Copy Permalink