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srDFT_G2/Ref/Molecules/g09/VDZ/Li2.out
Pierre-Francois Loos 6583b8441d VDZ and VTZ
2019-03-26 11:00:25 +01:00

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Entering Gaussian System, Link 0=g09
Input=Li2.inp
Output=Li2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39960.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39961.
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-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=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 00:00:06 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Li
Li 1 R
Variables:
R 2.72128
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= 7 7
AtmWgt= 7.0160045 7.0160045
NucSpn= 3 3
AtZEff= 0.0000000 0.0000000
NQMom= -4.0100000 -4.0100000
NMagM= 3.2564240 3.2564240
AtZNuc= 3.0000000 3.0000000
Leave Link 101 at Tue Mar 26 00:00:06 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 3 0 0.000000 0.000000 0.000000
2 3 0 0.000000 0.000000 2.721280
---------------------------------------------------------------------
Stoichiometry Li2
Framework group D*H[C*(Li.Li)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 3 0 0.000000 0.000000 1.360640
2 3 0 0.000000 0.000000 -1.360640
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897
Leave Link 202 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 44 were deleted.
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 2.571236842617
0.1469000000D+04 0.7665304626D-03
0.2205000000D+03 0.5896079782D-02
0.5026000000D+02 0.2969223791D-01
0.1424000000D+02 0.1092653906D+00
0.4581000000D+01 0.2830626900D+00
0.1580000000D+01 0.4538602439D+00
0.5640000000D+00 0.2765436939D+00
Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 2.571236842617
0.5026000000D+02 -0.7695385461D-04
0.1424000000D+02 -0.1087444359D-02
0.4581000000D+01 -0.8649382003D-02
0.1580000000D+01 -0.4703338032D-01
0.5640000000D+00 -0.1754143293D+00
0.7345000000D-01 0.1083711467D+01
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 2.571236842617
0.2805000000D-01 0.1000000000D+01
Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 2.571236842617
0.1534000000D+01 0.3800398103D-01
0.2749000000D+00 0.2320321186D+00
0.7362000000D-01 0.8346314085D+00
Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 2.571236842617
0.2403000000D-01 0.1000000000D+01
Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 2.571236842617
0.1239000000D+00 0.1000000000D+01
Atom Li2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -2.571236842617
0.1469000000D+04 0.7665304626D-03
0.2205000000D+03 0.5896079782D-02
0.5026000000D+02 0.2969223791D-01
0.1424000000D+02 0.1092653906D+00
0.4581000000D+01 0.2830626900D+00
0.1580000000D+01 0.4538602439D+00
0.5640000000D+00 0.2765436939D+00
Atom Li2 Shell 8 S 6 bf 16 - 16 0.000000000000 0.000000000000 -2.571236842617
0.5026000000D+02 -0.7695385461D-04
0.1424000000D+02 -0.1087444359D-02
0.4581000000D+01 -0.8649382003D-02
0.1580000000D+01 -0.4703338032D-01
0.5640000000D+00 -0.1754143293D+00
0.7345000000D-01 0.1083711467D+01
Atom Li2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -2.571236842617
0.2805000000D-01 0.1000000000D+01
Atom Li2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -2.571236842617
0.1534000000D+01 0.3800398103D-01
0.2749000000D+00 0.2320321186D+00
0.7362000000D-01 0.8346314085D+00
Atom Li2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.571236842617
0.2403000000D-01 0.1000000000D+01
Atom Li2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -2.571236842617
0.1239000000D+00 0.1000000000D+01
There are 8 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 8 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
There are 7 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 7 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
28 basis functions, 64 primitive gaussians, 30 cartesian basis functions
3 alpha electrons 3 beta electrons
nuclear repulsion energy 1.7501304918 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= 1 SFac= 4.00D+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 00:00:06 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.
One-electron integral symmetry used in STVInt
NBasis= 28 RedAO= T EigKep= 6.19D-03 NBF= 7 1 3 3 1 7 3 3
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3
Leave Link 302 at Tue Mar 26 00:00:06 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 00:00:06 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -14.8376167032455
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG)
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
(PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG)
(PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
(SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Tue Mar 26 00:00:07 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=941503.
IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269
LenX= 33507269 LenY= 33505928
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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -14.8598426286236
DIIS: error= 1.16D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -14.8598426286236 IErMin= 1 ErrMin= 1.16D-02
ErrMax= 1.16D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-03 BMatP= 3.60D-03
IDIUse=3 WtCom= 8.84D-01 WtEn= 1.16D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.195 Goal= None Shift= 0.000
GapD= 0.195 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.19D-03 MaxDP=3.34D-02 OVMax= 9.64D-02
Cycle 2 Pass 1 IDiag 1:
E= -14.8639956660584 Delta-E= -0.004153037435 Rises=F Damp=T
DIIS: error= 6.88D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -14.8639956660584 IErMin= 2 ErrMin= 6.88D-03
ErrMax= 6.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-03 BMatP= 3.60D-03
IDIUse=3 WtCom= 9.31D-01 WtEn= 6.88D-02
Coeff-Com: -0.124D+01 0.224D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.116D+01 0.216D+01
Gap= 0.185 Goal= None Shift= 0.000
RMSDP=3.69D-03 MaxDP=2.55D-02 DE=-4.15D-03 OVMax= 3.17D-02
Cycle 3 Pass 1 IDiag 1:
E= -14.8697453696822 Delta-E= -0.005749703624 Rises=F Damp=F
DIIS: error= 1.02D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -14.8697453696822 IErMin= 3 ErrMin= 1.02D-03
ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.21D-06 BMatP= 1.15D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02
Coeff-Com: 0.677D+00-0.123D+01 0.155D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.670D+00-0.122D+01 0.155D+01
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=4.66D-04 MaxDP=3.08D-03 DE=-5.75D-03 OVMax= 1.35D-02
Cycle 4 Pass 1 IDiag 1:
E= -14.8698191067335 Delta-E= -0.000073737051 Rises=F Damp=F
DIIS: error= 1.25D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -14.8698191067335 IErMin= 4 ErrMin= 1.25D-04
ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-07 BMatP= 9.21D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
Coeff-Com: -0.349D+00 0.637D+00-0.876D+00 0.159D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.349D+00 0.636D+00-0.874D+00 0.159D+01
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=8.97D-05 MaxDP=7.51D-04 DE=-7.37D-05 OVMax= 2.27D-03
Cycle 5 Pass 1 IDiag 1:
E= -14.8698209642900 Delta-E= -0.000001857557 Rises=F Damp=F
DIIS: error= 1.39D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -14.8698209642900 IErMin= 5 ErrMin= 1.39D-05
ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-09 BMatP= 1.60D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.835D-02-0.155D-01 0.322D-01-0.149D+00 0.112D+01
Coeff: 0.835D-02-0.155D-01 0.322D-01-0.149D+00 0.112D+01
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=1.20D-05 MaxDP=9.87D-05 DE=-1.86D-06 OVMax= 2.00D-04
Cycle 6 Pass 1 IDiag 1:
E= -14.8698209822306 Delta-E= -0.000000017941 Rises=F Damp=F
DIIS: error= 3.01D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -14.8698209822306 IErMin= 6 ErrMin= 3.01D-06
ErrMax= 3.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 1.83D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.181D-02-0.321D-02 0.573D-03 0.242D-01-0.362D+00 0.134D+01
Coeff: 0.181D-02-0.321D-02 0.573D-03 0.242D-01-0.362D+00 0.134D+01
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=2.32D-06 MaxDP=1.35D-05 DE=-1.79D-08 OVMax= 4.18D-05
Cycle 7 Pass 1 IDiag 1:
E= -14.8698209828652 Delta-E= -0.000000000635 Rises=F Damp=F
DIIS: error= 3.92D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -14.8698209828652 IErMin= 7 ErrMin= 3.92D-07
ErrMax= 3.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.20D-13 BMatP= 5.70D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.110D-02-0.203D-02 0.382D-02-0.129D-01 0.101D+00-0.388D+00
Coeff-Com: 0.130D+01
Coeff: 0.110D-02-0.203D-02 0.382D-02-0.129D-01 0.101D+00-0.388D+00
Coeff: 0.130D+01
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=2.92D-07 MaxDP=1.55D-06 DE=-6.35D-10 OVMax= 4.63D-06
Cycle 8 Pass 1 IDiag 1:
E= -14.8698209828747 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 5.40D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -14.8698209828747 IErMin= 8 ErrMin= 5.40D-08
ErrMax= 5.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-14 BMatP= 9.20D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.878D-05-0.115D-04-0.207D-03 0.138D-02-0.178D-01 0.847D-01
Coeff-Com: -0.412D+00 0.134D+01
Coeff: 0.878D-05-0.115D-04-0.207D-03 0.138D-02-0.178D-01 0.847D-01
Coeff: -0.412D+00 0.134D+01
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=4.94D-08 MaxDP=4.01D-07 DE=-9.44D-12 OVMax= 8.98D-07
Cycle 9 Pass 1 IDiag 1:
E= -14.8698209828750 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.68D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -14.8698209828750 IErMin= 9 ErrMin= 2.68D-09
ErrMax= 2.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-17 BMatP= 3.20D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.315D-05-0.614D-05 0.282D-04-0.139D-03 0.167D-02-0.811D-02
Coeff-Com: 0.412D-01-0.163D+00 0.113D+01
Coeff: 0.315D-05-0.614D-05 0.282D-04-0.139D-03 0.167D-02-0.811D-02
Coeff: 0.412D-01-0.163D+00 0.113D+01
Gap= 0.187 Goal= None Shift= 0.000
RMSDP=2.31D-09 MaxDP=2.10D-08 DE=-2.95D-13 OVMax= 4.14D-08
SCF Done: E(ROHF) = -14.8698209829 A.U. after 9 cycles
NFock= 9 Conv=0.23D-08 -V/T= 1.9964
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.492427837502D+01 PE=-3.801060538843D+01 EE= 6.466375538696D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+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 3.93D-04
Largest core mixing into a valence orbital is 2.72D-04
Largest valence mixing into a core orbital is 3.93D-04
Largest core mixing into a valence orbital is 2.72D-04
Range of M.O.s used for correlation: 3 28
NBasis= 28 NAE= 3 NBE= 3 NFC= 2 NFV= 0
NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25
Singles contribution to E2= -0.1511278006D-17
Leave Link 801 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 1 LenV= 33371148
LASXX= 1104 LTotXX= 1104 LenRXX= 2406
LTotAB= 1302 MaxLAS= 7332 LenRXY= 0
NonZer= 3510 LenScr= 720896 LnRSAI= 7332
LnScr1= 720896 LExtra= 0 Total= 1451530
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 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.
ModeAB= 4 MOrb= 1 LenV= 33371148
LASXX= 1104 LTotXX= 1104 LenRXX= 2296
LTotAB= 1192 MaxLAS= 7332 LenRXY= 0
NonZer= 3400 LenScr= 720896 LnRSAI= 7332
LnScr1= 720896 LExtra= 0 Total= 1451420
MaxDsk= -1 SrtSym= T 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 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.3216344543D-01 E2= -0.1911424679D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1015954450D+01
E2 = -0.1911424679D-01 EUMP2 = -0.14888935229670D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.14869820983D+02 E(PMP2)= -0.14888935230D+02
Leave Link 804 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 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=906303.
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= 406 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= 2
NAB= 1 NAA= 0 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
MP4(R+Q)= 0.71491439D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 6.6080396D-03 conv= 1.00D-05.
RLE energy= -0.0185186240
E3= -0.65343638D-02 EROMP3= -0.14895469593D+02
E4(SDQ)= -0.27975903D-02 ROMP4(SDQ)= -0.14898267184D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.18499467E-01 E(Corr)= -14.888320450
NORM(A)= 0.10148852D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.7986649D-02 conv= 1.00D-05.
RLE energy= -0.0190412261
DE(Corr)= -0.24845938E-01 E(CORR)= -14.894666921 Delta=-6.35D-03
NORM(A)= 0.10158296D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.4940795D-02 conv= 1.00D-05.
RLE energy= -0.0206087892
DE(Corr)= -0.25085560E-01 E(CORR)= -14.894906542 Delta=-2.40D-04
NORM(A)= 0.10190752D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.5354868D-02 conv= 1.00D-05.
RLE energy= 0.0353304174
DE(Corr)= -0.25867596E-01 E(CORR)= -14.895688579 Delta=-7.82D-04
NORM(A)= 0.11688686D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.2671571D-01 conv= 1.00D-05.
RLE energy= -0.0206672004
DE(Corr)= 0.81961391E-02 E(CORR)= -14.861624844 Delta= 3.41D-02
NORM(A)= 0.10195397D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.4514909D-02 conv= 1.00D-05.
RLE energy= -0.0339787783
DE(Corr)= -0.25961526E-01 E(CORR)= -14.895782509 Delta=-3.42D-02
NORM(A)= 0.10664931D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.4264942D-02 conv= 1.00D-05.
RLE energy= -0.0316900423
DE(Corr)= -0.32336152E-01 E(CORR)= -14.902157135 Delta=-6.37D-03
NORM(A)= 0.10551464D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.6803223D-03 conv= 1.00D-05.
RLE energy= -0.0308306948
DE(Corr)= -0.31232490E-01 E(CORR)= -14.901053473 Delta= 1.10D-03
NORM(A)= 0.10512816D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.6422387D-04 conv= 1.00D-05.
RLE energy= -0.0309035270
DE(Corr)= -0.30822954E-01 E(CORR)= -14.900643937 Delta= 4.10D-04
NORM(A)= 0.10515708D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.8772988D-04 conv= 1.00D-05.
RLE energy= -0.0308123817
DE(Corr)= -0.30856842E-01 E(CORR)= -14.900677824 Delta=-3.39D-05
NORM(A)= 0.10511576D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.4965628D-05 conv= 1.00D-05.
RLE energy= -0.0308119395
DE(Corr)= -0.30812557E-01 E(CORR)= -14.900633540 Delta= 4.43D-05
NORM(A)= 0.10511541D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2169422D-05 conv= 1.00D-05.
RLE energy= -0.0308123011
DE(Corr)= -0.30812118E-01 E(CORR)= -14.900633101 Delta= 4.39D-07
NORM(A)= 0.10511563D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.9935930D-06 conv= 1.00D-05.
RLE energy= -0.0308124134
DE(Corr)= -0.30812354E-01 E(CORR)= -14.900633337 Delta=-2.36D-07
NORM(A)= 0.10511567D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.9231237D-07 conv= 1.00D-05.
RLE energy= -0.0308123485
DE(Corr)= -0.30812395E-01 E(CORR)= -14.900633378 Delta=-4.09D-08
NORM(A)= 0.10511564D+01
CI/CC converged in 14 iterations to DelEn=-4.09D-08 Conv= 1.00D-07 ErrA1= 9.92D-07 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 3 3 6 6 -0.117612D+00
ABAB 3 3 5 5 -0.117612D+00
Largest amplitude= 1.18D-01
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.14900633378D+02
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 1.9
(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 (SGG) (SGU) (SGG)
Virtual (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG)
(PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG)
(DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
(SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -2.44881 -2.44853 -0.17944
Alpha virt. eigenvalues -- 0.00778 0.03237 0.03237 0.04457 0.06668
Alpha virt. eigenvalues -- 0.06668 0.08454 0.14299 0.16330 0.16330
Alpha virt. eigenvalues -- 0.17604 0.21560 0.21560 0.25449 0.32769
Alpha virt. eigenvalues -- 0.34455 0.34455 0.37163 0.37163 0.42169
Alpha virt. eigenvalues -- 0.42169 0.47795 0.54348 0.54348 0.87865
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--V (PIU)--V
Eigenvalues -- -2.44881 -2.44853 -0.17944 0.00778 0.03237
1 1 Li 1S 0.70647 0.70648 -0.13341 -0.06522 0.00000
2 2S 0.00668 0.00301 0.27723 0.18329 0.00000
3 3S -0.00265 -0.01689 0.27920 -0.83042 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.11300
6 4PZ 0.00142 0.00777 -0.10271 0.09914 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.46728
9 5PZ -0.00084 0.00434 -0.00185 0.88750 0.00000
10 6D 0 0.00032 -0.00294 0.00691 -0.00211 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00393
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 Li 1S 0.70647 -0.70648 -0.13341 0.06522 0.00000
16 2S 0.00668 -0.00301 0.27723 -0.18329 0.00000
17 3S -0.00265 0.01689 0.27920 0.83042 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.11300
20 4PZ -0.00142 0.00777 0.10271 0.09914 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.46728
23 5PZ 0.00084 0.00434 0.00185 0.88750 0.00000
24 6D 0 0.00032 0.00294 0.00691 0.00211 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00393
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--V (SGG)--V (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 0.03237 0.04457 0.06668 0.06668 0.08454
1 1 Li 1S 0.00000 0.00730 0.00000 0.00000 -0.12700
2 2S 0.00000 -0.13804 0.00000 0.00000 -0.02217
3 3S 0.00000 0.53885 0.00000 0.00000 5.35640
4 4PX 0.11300 0.00000 0.01260 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.01260 0.00000
6 4PZ 0.00000 0.10816 0.00000 0.00000 0.07066
7 5PX 0.46728 0.00000 1.34095 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 1.34095 0.00000
9 5PZ 0.00000 0.81132 0.00000 0.00000 -2.58431
10 6D 0 0.00000 -0.00243 0.00000 0.00000 0.07061
11 6D+1 0.00393 0.00000 0.00508 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00508 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 Li 1S 0.00000 0.00730 0.00000 0.00000 0.12700
16 2S 0.00000 -0.13804 0.00000 0.00000 0.02217
17 3S 0.00000 0.53885 0.00000 0.00000 -5.35640
18 4PX 0.11300 0.00000 -0.01260 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 -0.01260 0.00000
20 4PZ 0.00000 -0.10816 0.00000 0.00000 0.07066
21 5PX 0.46728 0.00000 -1.34095 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 -1.34095 0.00000
23 5PZ 0.00000 -0.81132 0.00000 0.00000 -2.58431
24 6D 0 0.00000 -0.00243 0.00000 0.00000 -0.07061
25 6D+1 -0.00393 0.00000 0.00508 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00508 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
Eigenvalues -- 0.14299 0.16330 0.16330 0.17604 0.21560
1 1 Li 1S 0.03343 0.00000 0.00000 0.03216 0.00000
2 2S 0.69854 0.00000 0.00000 1.12900 0.00000
3 3S -0.46353 0.00000 0.00000 -0.95510 0.00000
4 4PX 0.00000 0.00000 0.81881 0.00000 -0.95070
5 4PY 0.00000 0.81881 0.00000 0.00000 0.00000
6 4PZ -0.56435 0.00000 0.00000 0.55991 0.00000
7 5PX 0.00000 0.00000 -0.55268 0.00000 0.95837
8 5PY 0.00000 -0.55268 0.00000 0.00000 0.00000
9 5PZ 0.93161 0.00000 0.00000 -0.28374 0.00000
10 6D 0 -0.04294 0.00000 0.00000 0.06436 0.00000
11 6D+1 0.00000 0.00000 -0.01284 0.00000 -0.15822
12 6D-1 0.00000 -0.01284 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 Li 1S 0.03343 0.00000 0.00000 0.03216 0.00000
16 2S 0.69854 0.00000 0.00000 1.12900 0.00000
17 3S -0.46353 0.00000 0.00000 -0.95510 0.00000
18 4PX 0.00000 0.00000 0.81881 0.00000 0.95070
19 4PY 0.00000 0.81881 0.00000 0.00000 0.00000
20 4PZ 0.56435 0.00000 0.00000 -0.55991 0.00000
21 5PX 0.00000 0.00000 -0.55268 0.00000 -0.95837
22 5PY 0.00000 -0.55268 0.00000 0.00000 0.00000
23 5PZ -0.93161 0.00000 0.00000 0.28374 0.00000
24 6D 0 -0.04294 0.00000 0.00000 0.06436 0.00000
25 6D+1 0.00000 0.00000 0.01284 0.00000 -0.15822
26 6D-1 0.00000 0.01284 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(PIG)--V (SGU)--V (SGU)--V (DLTG)-- (DLTG)--
Eigenvalues -- 0.21560 0.25449 0.32769 0.34455 0.34455
1 1 Li 1S 0.00000 -0.10281 -0.03356 0.00000 0.00000
2 2S 0.00000 -1.20945 -1.24467 0.00000 0.00000
3 3S 0.00000 6.10933 5.54527 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.95070 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 -0.88722 -0.02213 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.95837 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 -1.83495 -1.99075 0.00000 0.00000
10 6D 0 0.00000 -0.12491 0.60038 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.15822 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.64703 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.64703
15 2 Li 1S 0.00000 0.10281 0.03356 0.00000 0.00000
16 2S 0.00000 1.20945 1.24467 0.00000 0.00000
17 3S 0.00000 -6.10933 -5.54527 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.95070 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 -0.88722 -0.02213 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY -0.95837 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 -1.83495 -1.99075 0.00000 0.00000
24 6D 0 0.00000 0.12491 -0.60038 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.15822 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.64703 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.64703
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 0.37163 0.37163 0.42169 0.42169 0.47795
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.11175
2 2S 0.00000 0.00000 0.00000 0.00000 -0.65752
3 3S 0.00000 0.00000 0.00000 0.00000 0.36669
4 4PX 0.00000 0.23823 0.00000 0.00000 0.00000
5 4PY 0.23823 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.09487
7 5PX 0.00000 -0.08718 0.00000 0.00000 0.00000
8 5PY -0.08718 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.41414
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.80081
11 6D+1 0.00000 0.61243 0.00000 0.00000 0.00000
12 6D-1 0.61243 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.78778 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.78778 0.00000
15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.11175
16 2S 0.00000 0.00000 0.00000 0.00000 -0.65752
17 3S 0.00000 0.00000 0.00000 0.00000 0.36669
18 4PX 0.00000 0.23823 0.00000 0.00000 0.00000
19 4PY 0.23823 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09487
21 5PX 0.00000 -0.08718 0.00000 0.00000 0.00000
22 5PY -0.08718 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.41414
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.80081
25 6D+1 0.00000 -0.61243 0.00000 0.00000 0.00000
26 6D-1 -0.61243 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 -0.78778 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 -0.78778 0.00000
26 27 28
(PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 0.54348 0.54348 0.87865
1 1 Li 1S 0.00000 0.00000 0.27497
2 2S 0.00000 0.00000 2.90575
3 3S 0.00000 0.00000 -0.09719
4 4PX 0.00000 -0.66610 0.00000
5 4PY -0.66610 0.00000 0.00000
6 4PZ 0.00000 0.00000 -2.84539
7 5PX 0.00000 -0.09923 0.00000
8 5PY -0.09923 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.16274
10 6D 0 0.00000 0.00000 1.42314
11 6D+1 0.00000 1.15947 0.00000
12 6D-1 1.15947 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000
15 2 Li 1S 0.00000 0.00000 -0.27497
16 2S 0.00000 0.00000 -2.90575
17 3S 0.00000 0.00000 0.09719
18 4PX 0.00000 0.66610 0.00000
19 4PY 0.66610 0.00000 0.00000
20 4PZ 0.00000 0.00000 -2.84539
21 5PX 0.00000 0.09923 0.00000
22 5PY 0.09923 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.16274
24 6D 0 0.00000 0.00000 -1.42314
25 6D+1 0.00000 1.15947 0.00000
26 6D-1 1.15947 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Li 1S 1.01602
2 2S -0.03013 0.07691
3 3S -0.05106 0.07733 0.07824
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.02020 -0.02844 -0.02881 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00272 -0.00051 -0.00059 0.00000 0.00000
10 6D 0 -0.00278 0.00191 0.00198 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 Li 1S 0.01779 -0.03439 -0.02719 0.00000 0.00000
16 2S -0.03439 0.07689 0.07743 0.00000 0.00000
17 3S -0.02719 0.07743 0.07767 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ -0.00921 0.02849 0.02855 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00342 0.00053 0.00044 0.00000 0.00000
24 6D 0 0.00138 0.00193 0.00188 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.01061
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00022 0.00000 0.00000 0.00002
10 6D 0 -0.00073 0.00000 0.00000 -0.00003 0.00006
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 Li 1S 0.00921 0.00000 0.00000 -0.00342 0.00138
16 2S -0.02849 0.00000 0.00000 -0.00053 0.00193
17 3S -0.02855 0.00000 0.00000 -0.00044 0.00188
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ -0.01049 0.00000 0.00000 -0.00015 0.00069
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ -0.00015 0.00000 0.00000 0.00001 0.00000
24 6D 0 -0.00069 0.00000 0.00000 0.00000 0.00004
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 1.01602
16 2S 0.00000 0.00000 0.00000 0.00000 -0.03013
17 3S 0.00000 0.00000 0.00000 0.00000 -0.05106
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02020
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00272
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00278
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.07691
17 3S 0.07733 0.07824
18 4PX 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.02844 0.02881 0.00000 0.00000 0.01061
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00051 0.00059 0.00000 0.00000 0.00022
24 6D 0 0.00191 0.00198 0.00000 0.00000 0.00073
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.00000
22 5PY 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00002
24 6D 0 0.00000 0.00000 0.00003 0.00006
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00000
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Li 1S 1.01602
2 2S -0.03013 0.07691
3 3S -0.05106 0.07733 0.07824
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.02020 -0.02844 -0.02881 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00272 -0.00051 -0.00059 0.00000 0.00000
10 6D 0 -0.00278 0.00191 0.00198 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 Li 1S 0.01779 -0.03439 -0.02719 0.00000 0.00000
16 2S -0.03439 0.07689 0.07743 0.00000 0.00000
17 3S -0.02719 0.07743 0.07767 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ -0.00921 0.02849 0.02855 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00342 0.00053 0.00044 0.00000 0.00000
24 6D 0 0.00138 0.00193 0.00188 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.01061
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00022 0.00000 0.00000 0.00002
10 6D 0 -0.00073 0.00000 0.00000 -0.00003 0.00006
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 Li 1S 0.00921 0.00000 0.00000 -0.00342 0.00138
16 2S -0.02849 0.00000 0.00000 -0.00053 0.00193
17 3S -0.02855 0.00000 0.00000 -0.00044 0.00188
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ -0.01049 0.00000 0.00000 -0.00015 0.00069
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ -0.00015 0.00000 0.00000 0.00001 0.00000
24 6D 0 -0.00069 0.00000 0.00000 0.00000 0.00004
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 1.01602
16 2S 0.00000 0.00000 0.00000 0.00000 -0.03013
17 3S 0.00000 0.00000 0.00000 0.00000 -0.05106
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02020
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00272
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00278
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.07691
17 3S 0.07733 0.07824
18 4PX 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.02844 0.02881 0.00000 0.00000 0.01061
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00051 0.00059 0.00000 0.00000 0.00022
24 6D 0 0.00191 0.00198 0.00000 0.00000 0.00073
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.00000
22 5PY 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00002
24 6D 0 0.00000 0.00000 0.00003 0.00006
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00000
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Li 1S 2.03203
2 2S -0.00786 0.15382
3 3S -0.01613 0.13320 0.15649
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 Li 1S 0.00000 -0.00374 -0.00418 0.00000 0.00000
16 2S -0.00374 0.06233 0.07877 0.00000 0.00000
17 3S -0.00418 0.07877 0.10721 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ -0.00203 0.02760 0.01964 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00081 0.00064 0.00053 0.00000 0.00000
24 6D 0 0.00037 0.00105 0.00036 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.02122
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00028 0.00000 0.00000 0.00005
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00011
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 Li 1S -0.00203 0.00000 0.00000 0.00081 0.00037
16 2S 0.02760 0.00000 0.00000 0.00064 0.00105
17 3S 0.01964 0.00000 0.00000 0.00053 0.00036
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00766 0.00000 0.00000 0.00000 0.00021
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
24 6D 0 0.00021 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 Li 1S 0.00000 0.00000 0.00000 0.00000 2.03203
16 2S 0.00000 0.00000 0.00000 0.00000 -0.00786
17 3S 0.00000 0.00000 0.00000 0.00000 -0.01613
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.15382
17 3S 0.13320 0.15649
18 4PX 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02122
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00028
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.00000
22 5PY 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00005
24 6D 0 0.00000 0.00000 0.00000 0.00011
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00000
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Li 1S 1.99928 0.99964 0.99964 0.00000
2 2S 0.44581 0.22291 0.22291 0.00000
3 3S 0.47589 0.23795 0.23795 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.07459 0.03730 0.03730 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00232 0.00116 0.00116 0.00000
10 6D 0 0.00211 0.00106 0.00106 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 Li 1S 1.99928 0.99964 0.99964 0.00000
16 2S 0.44581 0.22291 0.22291 0.00000
17 3S 0.47589 0.23795 0.23795 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.07459 0.03730 0.03730 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00232 0.00116 0.00116 0.00000
24 6D 0 0.00211 0.00106 0.00106 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 Li 2.582701 0.417299
2 Li 0.417299 2.582701
Atomic-Atomic Spin Densities.
1 2
1 Li 0.000000 0.000000
2 Li 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Li 0.000000 0.000000
2 Li 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Li 0.000000 0.000000
2 Li 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 65.7038
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.3032 YY= -16.3032 ZZ= -2.4132
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.6300 YY= -4.6300 ZZ= 9.2600
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -82.2995 YYYY= -82.2995 ZZZZ= -117.7102 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -27.4332 XXZZ= -38.7077 YYZZ= -38.7077
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.750130491837D+00 E-N=-3.801060534651D+01 KE= 1.492427837502D+01
Symmetry AG KE= 7.698108450038D+00
Symmetry B1G KE=-1.469424006434D-53
Symmetry B2G KE= 4.865770321790D-34
Symmetry B3G KE= 4.865770321790D-34
Symmetry AU KE= 1.194117468439D-53
Symmetry B1U KE= 7.226169924986D+00
Symmetry B2U KE= 2.763197646647D-35
Symmetry B3U KE= 2.763197646647D-35
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -2.448813 3.609786
2 (SGU)--O -2.448532 3.613085
3 (SGG)--O -0.179443 0.239268
4 (SGU)--V 0.007776 0.100589
5 (PIU)--V 0.032371 0.068150
6 (PIU)--V 0.032371 0.068150
7 (SGG)--V 0.044574 0.088993
8 (PIG)--V 0.066681 0.081398
9 (PIG)--V 0.066681 0.081398
10 (SGU)--V 0.084541 0.221283
11 (SGG)--V 0.142993 0.231096
12 (PIU)--V 0.163295 0.288465
13 (PIU)--V 0.163295 0.288465
14 (SGG)--V 0.176038 0.301260
15 (PIG)--V 0.215600 0.368475
16 (PIG)--V 0.215600 0.368475
17 (SGU)--V 0.254492 0.374110
18 (SGU)--V 0.327687 0.434137
19 (DLTG)--V 0.344546 0.400625
20 (DLTG)--V 0.344546 0.400625
21 (PIU)--V 0.371633 0.448023
22 (PIU)--V 0.371633 0.448023
23 (DLTU)--V 0.421687 0.482605
24 (DLTU)--V 0.421687 0.482605
25 (SGG)--V 0.477952 0.591360
26 (PIG)--V 0.543484 0.638073
27 (PIG)--V 0.543484 0.638073
28 (SGU)--V 0.878655 1.266375
Total kinetic energy from orbitals= 1.492427837502D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Li(7) 0.00000 0.00000 0.00000 0.00000
2 Li(7) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
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 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Li2\LOOS\26-Mar-2019\0\\
#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Ver
sion=ES64L-G09RevD.01\State=1-SGG\HF=-14.869821\MP2=-14.8889352\MP3=-1
4.8954696\PUHF=-14.869821\PMP2-0=-14.8889352\MP4SDQ=-14.8982672\CCSD=-
14.9006334\CCSD(T)=-14.9006334\RMSD=2.309e-09\PG=D*H [C*(Li1.Li1)]\\@
FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER,
WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT...
AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS,
KNOW NOT WHICH WAY TO CLEERE THEMSELVES...
BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES....
AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER,
FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW,
FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN....
LEVIATHAN
Job cpu time: 0 days 0 hours 0 minutes 3.2 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:00:12 2019.
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