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srDFT_G2/G09/Mixed_core/Molecules/vdz/LiH.out

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Mixed core
2019-04-01 12:09:35 +02:00
Entering Gaussian System, Link 0=g09
Input=LiH.inp
Output=LiH.out
updated data
2019-04-09 14:51:49 +02:00
AtFile(1): Li.gbs
AtFile(1): H.gbs
Mixed core
2019-04-01 12:09:35 +02:00
Initial command:
updated data
2019-04-09 14:51:49 +02:00
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/44038/Gau-8814.inp" -scrdir="/mnt/beegfs/tmpdir/44038/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8815.
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
9-Apr-2019
Mixed core
2019-04-01 12:09:35 +02:00
******************************************
updated data
2019-04-09 14:51:49 +02:00
---------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint
---------------------------------------------------------
Mixed core
2019-04-01 12:09:35 +02:00
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
updated data
2019-04-09 14:51:49 +02:00
3/5=7,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
Mixed core
2019-04-01 12:09:35 +02:00
4//1;
5/5=2,38=5/2;
updated G09 data
2019-04-02 11:16:28 +02:00
8/5=-1,6=4,9=120000,10=3/1,4;
Mixed core
2019-04-01 12:09:35 +02:00
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
updated data
2019-04-09 14:51:49 +02:00
Leave Link 1 at Tue Apr 9 11:27:55 2019, MaxMem= 0 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Li
H 1 R
Variables:
R 1.61453
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 1
AtmWgt= 7.0160045 1.0078250
NucSpn= 3 1
AtZEff= 0.0000000 0.0000000
NQMom= -4.0100000 0.0000000
NMagM= 3.2564240 2.7928460
AtZNuc= 3.0000000 1.0000000
updated data
2019-04-09 14:51:49 +02:00
Leave Link 101 at Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(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 1 0 0.000000 0.000000 1.614530
---------------------------------------------------------------------
Stoichiometry HLi
Framework group C*V[C*(HLi)]
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 3 0 0.000000 0.000000 0.403632
2 1 0 0.000000 0.000000 -1.210897
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
updated data
2019-04-09 14:51:49 +02:00
Leave Link 202 at Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
updated data
2019-04-09 14:51:49 +02:00
General basis read from cards: (5D, 7F)
Centers: 1
S 8 1.00
Exponent= 1.4690000000D+03 Coefficients= 7.6600000000D-04
Exponent= 2.2050000000D+02 Coefficients= 5.8920000000D-03
Exponent= 5.0260000000D+01 Coefficients= 2.9671000000D-02
Exponent= 1.4240000000D+01 Coefficients= 1.0918000000D-01
Exponent= 4.5810000000D+00 Coefficients= 2.8278900000D-01
Exponent= 1.5800000000D+00 Coefficients= 4.5312300000D-01
Exponent= 5.6400000000D-01 Coefficients= 2.7477400000D-01
Exponent= 7.3450000000D-02 Coefficients= 9.7510000000D-03
S 8 1.00
Exponent= 1.4690000000D+03 Coefficients= -1.2000000000D-04
Exponent= 2.2050000000D+02 Coefficients= -9.2300000000D-04
Exponent= 5.0260000000D+01 Coefficients= -4.6890000000D-03
Exponent= 1.4240000000D+01 Coefficients= -1.7682000000D-02
Exponent= 4.5810000000D+00 Coefficients= -4.8902000000D-02
Exponent= 1.5800000000D+00 Coefficients= -9.6009000000D-02
Exponent= 5.6400000000D-01 Coefficients= -1.3638000000D-01
Exponent= 7.3450000000D-02 Coefficients= 5.7510200000D-01
S 1 1.00
Exponent= 2.8050000000D-02 Coefficients= 1.0000000000D+00
S 1 1.00
Exponent= 9.0600000000D-01 Coefficients= 1.0000000000D+00
P 3 1.00
Exponent= 1.5340000000D+00 Coefficients= 2.2784000000D-02
Exponent= 2.7490000000D-01 Coefficients= 1.3910700000D-01
Exponent= 7.3620000000D-02 Coefficients= 5.0037500000D-01
P 1 1.00
Exponent= 2.4030000000D-02 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 3.2420000000D+00 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 1.2390000000D-01 Coefficients= 1.0000000000D+00
****
Centers: 2
S 3 1.00
Exponent= 1.3010000000D+01 Coefficients= 1.9685000000D-02
Exponent= 1.9620000000D+00 Coefficients= 1.3797700000D-01
Exponent= 4.4460000000D-01 Coefficients= 4.7814800000D-01
S 1 1.00
Exponent= 1.2200000000D-01 Coefficients= 1.0000000000D+00
P 1 1.00
Exponent= 7.2700000000D-01 Coefficients= 1.0000000000D+00
****
Mixed core
2019-04-01 12:09:35 +02:00
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
updated data
2019-04-09 14:51:49 +02:00
Ernie: 3 primitive shells out of 29 were deleted.
Mixed core
2019-04-01 12:09:35 +02:00
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.762754751051
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 0.762754751051
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 0.762754751051
0.2805000000D-01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.762754751051
0.9060000000D+00 0.1000000000D+01
Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.762754751051
Mixed core
2019-04-01 12:09:35 +02:00
0.1534000000D+01 0.3800398103D-01
0.2749000000D+00 0.2320321186D+00
0.7362000000D-01 0.8346314085D+00
updated data
2019-04-09 14:51:49 +02:00
Atom Li1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.762754751051
Mixed core
2019-04-01 12:09:35 +02:00
0.2403000000D-01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom Li1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.762754751051
0.3242000000D+01 0.1000000000D+01
Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.762754751051
Mixed core
2019-04-01 12:09:35 +02:00
0.1239000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.288264253153
Mixed core
2019-04-01 12:09:35 +02:00
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 0.000000000000 -2.288264253153
Mixed core
2019-04-01 12:09:35 +02:00
0.1220000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.288264253153
Mixed core
2019-04-01 12:09:35 +02:00
0.7270000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
There are 13 symmetry adapted cartesian basis functions of A1 symmetry.
Mixed core
2019-04-01 12:09:35 +02:00
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
updated data
2019-04-09 14:51:49 +02:00
There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
There are 12 symmetry adapted basis functions of A1 symmetry.
Mixed core
2019-04-01 12:09:35 +02:00
There are 1 symmetry adapted basis functions of A2 symmetry.
updated data
2019-04-09 14:51:49 +02:00
There are 5 symmetry adapted basis functions of B1 symmetry.
There are 5 symmetry adapted basis functions of B2 symmetry.
23 basis functions, 43 primitive gaussians, 24 cartesian basis functions
Mixed core
2019-04-01 12:09:35 +02:00
2 alpha electrons 2 beta electrons
nuclear repulsion energy 0.9832780444 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.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 301 at Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
NBasis= 23 RedAO= T EigKep= 5.34D-02 NBF= 12 1 5 5
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 5
Leave Link 302 at Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 303 at Tue Apr 9 11:27:55 2019, MaxMem= 33554432 cpu: 0.0
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
Harris En= -8.03814727359750
Mixed core
2019-04-01 12:09:35 +02:00
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG)
updated data
2019-04-09 14:51:49 +02:00
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
(PI) (SG)
Mixed core
2019-04-01 12:09:35 +02:00
The electronic state of the initial guess is 1-SG.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 401 at Tue Apr 9 11:27:56 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=890220.
IVT= 20649 IEndB= 20649 NGot= 33554432 MDV= 33510451
LenX= 33510451 LenY= 33509434
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Mixed core
2019-04-01 12:09:35 +02:00
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.95766241763886
DIIS: error= 2.81D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -7.95766241763886 IErMin= 1 ErrMin= 2.81D-02
ErrMax= 2.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-02 BMatP= 1.55D-02
IDIUse=3 WtCom= 7.19D-01 WtEn= 2.81D-01
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
Gap= 0.264 Goal= None Shift= 0.000
GapD= 0.264 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Mixed core
2019-04-01 12:09:35 +02:00
Damping current iteration by 5.00D-01
updated data
2019-04-09 14:51:49 +02:00
RMSDP=6.92D-03 MaxDP=9.88D-02 OVMax= 1.23D-01
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 2 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.96972706916937 Delta-E= -0.012064651531 Rises=F Damp=T
DIIS: error= 1.45D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -7.96972706916937 IErMin= 2 ErrMin= 1.45D-02
ErrMax= 1.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-03 BMatP= 1.55D-02
IDIUse=3 WtCom= 8.55D-01 WtEn= 1.45D-01
Coeff-Com: -0.114D+01 0.214D+01
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-En: 0.000D+00 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
Coeff: -0.973D+00 0.197D+01
Gap= 0.291 Goal= None Shift= 0.000
RMSDP=4.19D-03 MaxDP=5.70D-02 DE=-1.21D-02 OVMax= 2.33D-02
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 3 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.98386496550356 Delta-E= -0.014137896334 Rises=F Damp=F
DIIS: error= 7.22D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -7.98386496550356 IErMin= 3 ErrMin= 7.22D-04
ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 4.47D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03
Coeff-Com: 0.469D+00-0.885D+00 0.142D+01
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
Coeff: 0.465D+00-0.879D+00 0.141D+01
Gap= 0.299 Goal= None Shift= 0.000
RMSDP=4.35D-04 MaxDP=3.33D-03 DE=-1.41D-02 OVMax= 1.14D-02
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 4 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.98395177935236 Delta-E= -0.000086813849 Rises=F Damp=F
DIIS: error= 2.73D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -7.98395177935236 IErMin= 4 ErrMin= 2.73D-04
ErrMax= 2.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-07 BMatP= 1.09D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.73D-03
Coeff-Com: -0.204D+00 0.391D+00-0.902D+00 0.171D+01
Mixed core
2019-04-01 12:09:35 +02:00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
updated data
2019-04-09 14:51:49 +02:00
Coeff: -0.203D+00 0.390D+00-0.899D+00 0.171D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=1.76D-04 MaxDP=1.92D-03 DE=-8.68D-05 OVMax= 4.93D-03
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 5 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.98396043900888 Delta-E= -0.000008659657 Rises=F Damp=F
DIIS: error= 4.24D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.98396043900888 IErMin= 5 ErrMin= 4.24D-05
ErrMax= 4.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-08 BMatP= 8.45D-07
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
Coeff-Com: 0.308D-01-0.602D-01 0.198D+00-0.416D+00 0.125D+01
Coeff: 0.308D-01-0.602D-01 0.198D+00-0.416D+00 0.125D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=2.50D-05 MaxDP=1.97D-04 DE=-8.66D-06 OVMax= 3.84D-04
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 6 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.98396055257041 Delta-E= -0.000000113562 Rises=F Damp=F
DIIS: error= 8.65D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -7.98396055257041 IErMin= 6 ErrMin= 8.65D-06
ErrMax= 8.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-10 BMatP= 2.11D-08
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
Coeff-Com: -0.193D-02 0.383D-02-0.174D-01 0.103D-01-0.192D+00 0.120D+01
Coeff: -0.193D-02 0.383D-02-0.174D-01 0.103D-01-0.192D+00 0.120D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=6.55D-06 MaxDP=6.20D-05 DE=-1.14D-07 OVMax= 1.70D-04
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 7 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.98396056186735 Delta-E= -0.000000009297 Rises=F Damp=F
DIIS: error= 7.24D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -7.98396056186735 IErMin= 7 ErrMin= 7.24D-07
ErrMax= 7.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-12 BMatP= 8.63D-10
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
Coeff-Com: 0.467D-03-0.930D-03 0.511D-02-0.277D-03 0.565D-01-0.420D+00
Coeff-Com: 0.136D+01
Coeff: 0.467D-03-0.930D-03 0.511D-02-0.277D-03 0.565D-01-0.420D+00
Coeff: 0.136D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=6.66D-07 MaxDP=4.99D-06 DE=-9.30D-09 OVMax= 9.78D-06
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 8 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.98396056190943 Delta-E= -0.000000000042 Rises=F Damp=F
DIIS: error= 9.72D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -7.98396056190943 IErMin= 8 ErrMin= 9.72D-08
ErrMax= 9.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 6.10D-12
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
Coeff-Com: 0.820D-04-0.157D-03 0.180D-03-0.122D-02-0.638D-03 0.251D-01
Coeff-Com: -0.182D+00 0.116D+01
Coeff: 0.820D-04-0.157D-03 0.180D-03-0.122D-02-0.638D-03 0.251D-01
Coeff: -0.182D+00 0.116D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=6.36D-08 MaxDP=7.83D-07 DE=-4.21D-11 OVMax= 1.17D-06
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 9 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -7.98396056191028 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.90D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -7.98396056191028 IErMin= 9 ErrMin= 1.90D-08
ErrMax= 1.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-15 BMatP= 1.39D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.646D-05 0.127D-04-0.217D-04 0.402D-04 0.114D-03-0.752D-03
Coeff-Com: 0.122D-01-0.111D+00 0.110D+01
Coeff: -0.646D-05 0.127D-04-0.217D-04 0.402D-04 0.114D-03-0.752D-03
Coeff: 0.122D-01-0.111D+00 0.110D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=1.03D-08 MaxDP=7.57D-08 DE=-8.53D-13 OVMax= 2.15D-07
Cycle 10 Pass 1 IDiag 1:
E= -7.98396056191029 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.12D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -7.98396056191029 IErMin=10 ErrMin= 1.12D-09
ErrMax= 1.12D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-17 BMatP= 3.06D-15
Mixed core
2019-04-01 12:09:35 +02:00
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
updated data
2019-04-09 14:51:49 +02:00
Coeff-Com: 0.321D-06-0.660D-06 0.175D-05 0.613D-05-0.313D-04-0.509D-04
Coeff-Com: -0.633D-03 0.769D-02-0.156D+00 0.115D+01
Coeff: 0.321D-06-0.660D-06 0.175D-05 0.613D-05-0.313D-04-0.509D-04
Coeff: -0.633D-03 0.769D-02-0.156D+00 0.115D+01
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=8.36D-10 MaxDP=7.39D-09 DE=-1.42D-14 OVMax= 1.58D-08
Mixed core
2019-04-01 12:09:35 +02:00
updated data
2019-04-09 14:51:49 +02:00
SCF Done: E(ROHF) = -7.98396056191 A.U. after 10 cycles
NFock= 10 Conv=0.84D-09 -V/T= 2.0012
Mixed core
2019-04-01 12:09:35 +02:00
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
updated data
2019-04-09 14:51:49 +02:00
KE= 7.974359925839D+00 PE=-2.040462304499D+01 EE= 3.463024512807D+00
Mixed core
2019-04-01 12:09:35 +02:00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
updated data
2019-04-09 14:51:49 +02:00
Leave Link 502 at Tue Apr 9 11:27:56 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
updated data
2019-04-09 14:51:49 +02:00
Range of M.O.s used for correlation: 1 23
NBasis= 23 NAE= 2 NBE= 2 NFC= 0 NFV= 0
NROrb= 23 NOA= 2 NOB= 2 NVA= 21 NVB= 21
Singles contribution to E2= -0.2552669856D-18
Leave Link 801 at Tue Apr 9 11:27:56 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
updated data
2019-04-09 14:51:49 +02:00
ModeAB= 2 MOrb= 2 LenV= 33379908
LASXX= 3160 LTotXX= 3160 LenRXX= 3160
LTotAB= 3881 MaxLAS= 13800 LenRXY= 13800
NonZer= 15042 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 737856
Mixed core
2019-04-01 12:09:35 +02:00
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
updated G09 data
2019-04-02 11:16:28 +02:00
JobTyp=1 Pass 1: I= 1 to 2.
Mixed core
2019-04-01 12:09:35 +02:00
(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.
updated data
2019-04-09 14:51:49 +02:00
ModeAB= 2 MOrb= 2 LenV= 33379908
LASXX= 3160 LTotXX= 3160 LenRXX= 13800
LTotAB= 3148 MaxLAS= 13800 LenRXY= 3148
NonZer= 15042 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 737844
Mixed core
2019-04-01 12:09:35 +02:00
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
updated G09 data
2019-04-02 11:16:28 +02:00
JobTyp=2 Pass 1: I= 1 to 2.
Mixed core
2019-04-01 12:09:35 +02:00
(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):
updated data
2019-04-09 14:51:49 +02:00
alpha-alpha T2 = 0.1940332053D-04 E2= -0.1381261602D-03
alpha-beta T2 = 0.1504305714D-01 E2= -0.5148112231D-01
beta-beta T2 = 0.1940332053D-04 E2= -0.1381261602D-03
ANorm= 0.1007512711D+01
E2 = -0.5175737463D-01 EUMP2 = -0.80357179365407D+01
Mixed core
2019-04-01 12:09:35 +02:00
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
updated data
2019-04-09 14:51:49 +02:00
E(PUHF)= -0.79839605619D+01 E(PMP2)= -0.80357179365D+01
Leave Link 804 at Tue Apr 9 11:27:56 2019, MaxMem= 33554432 cpu: 0.2
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
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.
updated data
2019-04-09 14:51:49 +02:00
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=860851.
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
NMat0= 1 NMatS0= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Mixed core
2019-04-01 12:09:35 +02:00
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
MP4(R+Q)= 0.10261849D-01
Mixed core
2019-04-01 12:09:35 +02:00
Maximum subspace dimension= 5
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 2.5488710D-03 conv= 1.00D-05.
RLE energy= -0.0513867143
E3= -0.98885155D-02 EROMP3= -0.80456064521D+01
E4(SDQ)= -0.21707581D-02 ROMP4(SDQ)= -0.80477772102D+01
Mixed core
2019-04-01 12:09:35 +02:00
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
updated data
2019-04-09 14:51:49 +02:00
DE(Corr)= -0.51384041E-01 E(Corr)= -8.0353446026
NORM(A)= 0.10072850D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 2
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 4.5691673D-02 conv= 1.00D-05.
RLE energy= -0.0524427967
DE(Corr)= -0.61184162E-01 E(CORR)= -8.0451447241 Delta=-9.80D-03
NORM(A)= 0.10077018D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 3
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 4.2397781D-02 conv= 1.00D-05.
RLE energy= -0.0556051134
DE(Corr)= -0.61435354E-01 E(CORR)= -8.0453959158 Delta=-2.51D-04
NORM(A)= 0.10092844D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 4
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 3.1744697D-02 conv= 1.00D-05.
RLE energy= -1.6631173587
DE(Corr)= -0.62265610E-01 E(CORR)= -8.0462261714 Delta=-8.30D-04
NORM(A)= 0.85630444D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 5
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 1.7190326D+01 conv= 1.00D-05.
RLE energy= -0.0252090114
DE(Corr)= 0.83044718 E(CORR)= -7.1535133813 Delta= 8.93D-01
NORM(A)= 0.10025760D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 6
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 1.3078786D-01 conv= 1.00D-05.
RLE energy= -0.0641043228
DE(Corr)= -0.54253991E-01 E(CORR)= -8.0382145525 Delta=-8.85D-01
NORM(A)= 0.10142847D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 7
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 6.1924980D-03 conv= 1.00D-05.
RLE energy= -0.0640290378
DE(Corr)= -0.64439228E-01 E(CORR)= -8.0483997897 Delta=-1.02D-02
NORM(A)= 0.10142187D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 8
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 5.8110940D-03 conv= 1.00D-05.
RLE energy= -0.0640502247
DE(Corr)= -0.64410570E-01 E(CORR)= -8.0483711317 Delta= 2.87D-05
NORM(A)= 0.10142664D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 9
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 5.4727263D-03 conv= 1.00D-05.
RLE energy= -0.0641085071
DE(Corr)= -0.64419258E-01 E(CORR)= -8.0483798194 Delta=-8.69D-06
NORM(A)= 0.10143724D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 10
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 4.9948457D-03 conv= 1.00D-05.
RLE energy= -0.0646569587
DE(Corr)= -0.64442069E-01 E(CORR)= -8.0484026308 Delta=-2.28D-05
NORM(A)= 0.10155546D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 11
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 1.6877215D-04 conv= 1.00D-05.
RLE energy= -0.0646571988
DE(Corr)= -0.64658107E-01 E(CORR)= -8.0486186688 Delta=-2.16D-04
NORM(A)= 0.10155572D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 4.4180414D-05 conv= 1.00D-05.
RLE energy= -0.0646575704
DE(Corr)= -0.64657565E-01 E(CORR)= -8.0486181272 Delta= 5.42D-07
NORM(A)= 0.10155579D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.4797391D-05 conv= 1.00D-05.
RLE energy= -0.0646578975
DE(Corr)= -0.64657679E-01 E(CORR)= -8.0486182406 Delta=-1.13D-07
NORM(A)= 0.10155585D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 4.2901696D-06 conv= 1.00D-05.
RLE energy= -0.0646578764
DE(Corr)= -0.64657868E-01 E(CORR)= -8.0486184301 Delta=-1.89D-07
NORM(A)= 0.10155584D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.0923875D-06 conv= 1.00D-05.
RLE energy= -0.0646578393
DE(Corr)= -0.64657850E-01 E(CORR)= -8.0486184124 Delta= 1.77D-08
NORM(A)= 0.10155584D+01
CI/CC converged in 15 iterations to DelEn= 1.77D-08 Conv= 1.00D-07 ErrA1= 1.09D-06 Conv= 1.00D-05
Largest amplitude= 5.37D-02
Time for triples= 0.48 seconds.
T4(CCSD)= -0.49602168D-04
T5(CCSD)= 0.16708434D-05
CCSD(T)= -0.80486663437D+01
Mixed core
2019-04-01 12:09:35 +02:00
Discarding MO integrals.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 913 at Tue Apr 9 11:28:02 2019, MaxMem= 33554432 cpu: 1.9
Mixed core
2019-04-01 12:09:35 +02:00
(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)
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI)
updated data
2019-04-09 14:51:49 +02:00
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (PI)
(PI) (SG)
Mixed core
2019-04-01 12:09:35 +02:00
The electronic state is 1-SG.
updated data
2019-04-09 14:51:49 +02:00
Alpha occ. eigenvalues -- -2.45237 -0.29973
Alpha virt. eigenvalues -- -0.00004 0.04249 0.04249 0.10056 0.13930
Alpha virt. eigenvalues -- 0.17783 0.17783 0.27833 0.36307 0.36307
Alpha virt. eigenvalues -- 0.36624 0.36624 0.53631 0.91978 1.78252
Alpha virt. eigenvalues -- 1.78252 1.95193 4.07242 5.59484 5.59484
Alpha virt. eigenvalues -- 5.71836
Mixed core
2019-04-01 12:09:35 +02:00
Molecular Orbital Coefficients:
1 2 3 4 5
O O V V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- -2.45237 -0.29973 -0.00004 0.04249 0.04249
1 1 Li 1S 0.99829 -0.11104 -0.06755 0.00000 0.00000
2 2S 0.00451 0.28414 -0.13486 0.00000 0.00000
3 3S -0.00460 0.11216 0.86658 0.00000 0.00000
4 4S 0.00014 -0.00306 -0.05115 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.08235
6 5PY 0.00000 0.00000 0.00000 0.08235 0.00000
7 5PZ 0.01127 -0.26883 0.22574 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.94445
9 6PY 0.00000 0.00000 0.00000 0.94445 0.00000
10 6PZ -0.00243 -0.01012 0.49567 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00285
12 7PY 0.00000 0.00000 0.00000 0.00285 0.00000
13 7PZ 0.00307 -0.00355 0.00106 0.00000 0.00000
14 8D 0 -0.00365 0.05302 0.01784 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.05291
16 8D-1 0.00000 0.00000 0.00000 0.05291 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 2 H 1S 0.00343 0.39243 -0.07167 0.00000 0.00000
20 2S 0.00974 0.25840 -0.03971 0.00000 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00748
22 3PY 0.00000 0.00000 0.00000 0.00748 0.00000
23 3PZ 0.00141 0.01343 0.00095 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
V V V V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- 0.10056 0.13930 0.17783 0.17783 0.27833
1 1 Li 1S 0.01606 -0.12764 0.00000 0.00000 0.05279
2 2S -0.00919 1.69727 0.00000 0.00000 -0.99548
3 3S -0.71713 -1.58090 0.00000 0.00000 0.30809
4 4S 0.00912 0.15556 0.00000 0.00000 -0.10257
5 5PX 0.00000 0.00000 1.27020 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 1.27020 0.00000
7 5PZ -0.33730 0.59465 0.00000 0.00000 0.99775
8 6PX 0.00000 0.00000 -0.86770 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.86770 0.00000
10 6PZ 1.11268 -0.28094 0.00000 0.00000 -0.28284
11 7PX 0.00000 0.00000 -0.00547 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.00547 0.00000
13 7PZ -0.00050 -0.00346 0.00000 0.00000 -0.00794
14 8D 0 -0.04455 0.06780 0.00000 0.00000 0.51864
15 8D+1 0.00000 0.00000 0.12000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.12000 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 2 H 1S 0.09612 -0.00944 0.00000 0.00000 0.08444
20 2S 0.58154 0.05171 0.00000 0.00000 0.78161
21 3PX 0.00000 0.00000 0.01049 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.01049 0.00000
23 3PZ 0.00669 0.00047 0.00000 0.00000 -0.00266
Mixed core
2019-04-01 12:09:35 +02:00
11 12 13 14 15
V V V V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- 0.36307 0.36307 0.36624 0.36624 0.53631
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000 -0.01496
2 2S 0.00000 0.00000 0.00000 0.00000 -2.01452
3 3S 0.00000 0.00000 0.00000 0.00000 -0.21924
4 4S 0.00000 0.00000 0.00000 0.00000 -0.27006
5 5PX 0.00000 -0.15471 0.00000 0.00000 0.00000
6 5PY -0.15471 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 2.31557
8 6PX 0.00000 0.05417 0.00000 0.00000 0.00000
9 6PY 0.05417 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.03167
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 -0.02487
14 8D 0 0.00000 0.00000 0.00000 0.00000 -1.60922
15 8D+1 0.00000 0.99254 0.00000 0.00000 0.00000
16 8D-1 0.99254 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000
18 8D-2 0.00000 0.00000 1.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.11328
20 2S 0.00000 0.00000 0.00000 0.00000 3.69977
21 3PX 0.00000 0.00250 0.00000 0.00000 0.00000
22 3PY 0.00250 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.02987
16 17 18 19 20
V V V V V
Eigenvalues -- 0.91978 1.78252 1.78252 1.95193 4.07242
1 1 Li 1S 0.04815 0.00000 0.00000 -0.16546 -2.28745
2 2S -0.16244 0.00000 0.00000 -1.37926 -0.41740
3 3S 0.29319 0.00000 0.00000 0.10063 0.23659
4 4S 0.03307 0.00000 0.00000 -0.02405 2.52304
5 5PX 0.00000 -0.19331 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.19331 0.00000 0.00000
7 5PZ 0.33367 0.00000 0.00000 1.40167 0.00669
8 6PX 0.00000 0.05252 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.05252 0.00000 0.00000
10 6PZ -0.29041 0.00000 0.00000 -0.11141 0.00302
11 7PX 0.00000 -0.00493 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.00493 0.00000 0.00000
13 7PZ 0.00273 0.00000 0.00000 -0.01393 0.01269
14 8D 0 -0.45868 0.00000 0.00000 -0.68043 -0.02429
15 8D+1 0.00000 0.29843 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.29843 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 2 H 1S 1.43725 0.00000 0.00000 -0.05824 0.06519
20 2S -1.05496 0.00000 0.00000 1.95585 -0.01921
21 3PX 0.00000 1.05588 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 1.05588 0.00000 0.00000
23 3PZ 0.03808 0.00000 0.00000 1.15958 -0.07256
21 22 23
V V V
Eigenvalues -- 5.59484 5.59484 5.71836
1 1 Li 1S 0.00000 0.00000 0.04323
2 2S 0.00000 0.00000 0.40190
3 3S 0.00000 0.00000 0.02130
4 4S 0.00000 0.00000 0.00247
5 5PX -0.18555 0.00000 0.00000
6 5PY 0.00000 -0.18555 0.00000
7 5PZ 0.00000 0.00000 -0.61783
8 6PX 0.09933 0.00000 0.00000
9 6PY 0.00000 0.09933 0.00000
10 6PZ 0.00000 0.00000 0.09491
11 7PX 1.01088 0.00000 0.00000
12 7PY 0.00000 1.01088 0.00000
13 7PZ 0.00000 0.00000 1.02822
14 8D 0 0.00000 0.00000 0.25821
15 8D+1 0.00776 0.00000 0.00000
16 8D-1 0.00000 0.00776 0.00000
17 8D+2 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 -0.03210
20 2S 0.00000 0.00000 -0.65426
21 3PX 0.02546 0.00000 0.00000
22 3PY 0.00000 0.02546 0.00000
23 3PZ 0.00000 0.00000 -0.08742
Mixed core
2019-04-01 12:09:35 +02:00
Alpha Density Matrix:
1 2 3 4 5
updated data
2019-04-09 14:51:49 +02:00
1 1 Li 1S 1.00892
2 2S -0.02704 0.08076
3 3S -0.01705 0.03185 0.01260
4 4S 0.00048 -0.00087 -0.00034 0.00001
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 0.04110 -0.07633 -0.03021 0.00082 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 -0.00130 -0.00289 -0.00112 0.00003 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 0.00346 -0.00100 -0.00041 0.00001 0.00000
14 8D 0 -0.00953 0.01505 0.00596 -0.00016 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 2 H 1S -0.04015 0.11152 0.04400 -0.00120 0.00000
20 2S -0.01897 0.07347 0.02894 -0.00079 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ -0.00008 0.00382 0.00150 -0.00004 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
updated data
2019-04-09 14:51:49 +02:00
6 5PY 0.00000
7 5PZ 0.00000 0.07240
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00269 0.00000 0.00000 0.00011
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 0.00099 0.00000 0.00000 0.00003
14 8D 0 0.00000 -0.01429 0.00000 0.00000 -0.00053
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 2 H 1S 0.00000 -0.10546 0.00000 0.00000 -0.00398
20 2S 0.00000 -0.06936 0.00000 0.00000 -0.00264
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 -0.00359 0.00000 0.00000 -0.00014
Mixed core
2019-04-01 12:09:35 +02:00
11 12 13 14 15
updated data
2019-04-09 14:51:49 +02:00
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00002
14 8D 0 0.00000 0.00000 -0.00020 0.00282
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 2 H 1S 0.00000 0.00000 -0.00138 0.02079 0.00000
20 2S 0.00000 0.00000 -0.00089 0.01366 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 -0.00004 0.00071 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 2 H 1S 0.00000 0.00000 0.00000 0.15401
20 2S 0.00000 0.00000 0.00000 0.10144 0.06687
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.00527 0.00348
21 22 23
21 3PX 0.00000
22 3PY 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00018
Mixed core
2019-04-01 12:09:35 +02:00
Beta Density Matrix:
1 2 3 4 5
updated data
2019-04-09 14:51:49 +02:00
1 1 Li 1S 1.00892
2 2S -0.02704 0.08076
3 3S -0.01705 0.03185 0.01260
4 4S 0.00048 -0.00087 -0.00034 0.00001
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 0.04110 -0.07633 -0.03021 0.00082 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 -0.00130 -0.00289 -0.00112 0.00003 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 0.00346 -0.00100 -0.00041 0.00001 0.00000
14 8D 0 -0.00953 0.01505 0.00596 -0.00016 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 2 H 1S -0.04015 0.11152 0.04400 -0.00120 0.00000
20 2S -0.01897 0.07347 0.02894 -0.00079 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ -0.00008 0.00382 0.00150 -0.00004 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
updated data
2019-04-09 14:51:49 +02:00
6 5PY 0.00000
7 5PZ 0.00000 0.07240
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00269 0.00000 0.00000 0.00011
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 0.00099 0.00000 0.00000 0.00003
14 8D 0 0.00000 -0.01429 0.00000 0.00000 -0.00053
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 2 H 1S 0.00000 -0.10546 0.00000 0.00000 -0.00398
20 2S 0.00000 -0.06936 0.00000 0.00000 -0.00264
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 -0.00359 0.00000 0.00000 -0.00014
Mixed core
2019-04-01 12:09:35 +02:00
11 12 13 14 15
updated data
2019-04-09 14:51:49 +02:00
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00002
14 8D 0 0.00000 0.00000 -0.00020 0.00282
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 2 H 1S 0.00000 0.00000 -0.00138 0.02079 0.00000
20 2S 0.00000 0.00000 -0.00089 0.01366 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 -0.00004 0.00071 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 2 H 1S 0.00000 0.00000 0.00000 0.15401
20 2S 0.00000 0.00000 0.00000 0.10144 0.06687
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.00527 0.00348
21 22 23
21 3PX 0.00000
22 3PY 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00018
Mixed core
2019-04-01 12:09:35 +02:00
Full Mulliken population analysis:
1 2 3 4 5
updated data
2019-04-09 14:51:49 +02:00
1 1 Li 1S 2.01784
2 2S -0.00705 0.16151
3 3S -0.00539 0.05486 0.02520
4 4S 0.00087 -0.00034 -0.00014 0.00002
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 2 H 1S -0.00293 0.06715 0.02009 -0.00011 0.00000
20 2S -0.00574 0.09132 0.03223 -0.00030 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ -0.00001 0.00076 0.00010 -0.00001 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
updated data
2019-04-09 14:51:49 +02:00
6 5PY 0.00000
7 5PZ 0.00000 0.14480
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00338 0.00000 0.00000 0.00022
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 0.00024 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 2 H 1S 0.00000 0.09174 0.00000 0.00000 0.00153
20 2S 0.00000 0.08753 0.00000 0.00000 0.00221
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00075 0.00000 0.00000 -0.00001
Mixed core
2019-04-01 12:09:35 +02:00
11 12 13 14 15
updated data
2019-04-09 14:51:49 +02:00
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00004
14 8D 0 0.00000 0.00000 0.00000 0.00565
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 2 H 1S 0.00000 0.00000 0.00004 0.01941 0.00000
20 2S 0.00000 0.00000 0.00005 0.01011 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 -0.00001 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 2 H 1S 0.00000 0.00000 0.00000 0.30803
20 2S 0.00000 0.00000 0.00000 0.13894 0.13374
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23
21 3PX 0.00000
22 3PY 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00036
Mixed core
2019-04-01 12:09:35 +02:00
Gross orbital populations:
Total Alpha Beta Spin
updated data
2019-04-09 14:51:49 +02:00
1 1 Li 1S 1.99760 0.99880 0.99880 0.00000
2 2S 0.36822 0.18411 0.18411 0.00000
3 3S 0.12696 0.06348 0.06348 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.32843 0.16422 0.16422 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00732 0.00366 0.00366 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00038 0.00019 0.00019 0.00000
14 8D 0 0.03516 0.01758 0.01758 0.00000
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 2 H 1S 0.64388 0.32194 0.32194 0.00000
20 2S 0.49010 0.24505 0.24505 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00196 0.00098 0.00098 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
Condensed to atoms (all electrons):
1 2
updated data
2019-04-09 14:51:49 +02:00
1 Li 2.448144 0.415922
2 H 0.415922 0.720013
Mixed core
2019-04-01 12:09:35 +02:00
Atomic-Atomic Spin Densities.
1 2
1 Li 0.000000 0.000000
2 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
updated data
2019-04-09 14:51:49 +02:00
1 Li 0.135935 0.000000
2 H -0.135935 0.000000
Mixed core
2019-04-01 12:09:35 +02:00
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
updated data
2019-04-09 14:51:49 +02:00
Electronic spatial extent (au): <R**2>= 20.3660
Mixed core
2019-04-01 12:09:35 +02:00
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
updated data
2019-04-09 14:51:49 +02:00
X= 0.0000 Y= 0.0000 Z= 5.9834 Tot= 5.9834
Mixed core
2019-04-01 12:09:35 +02:00
Quadrupole moment (field-independent basis, Debye-Ang):
updated data
2019-04-09 14:51:49 +02:00
XX= -5.5166 YY= -5.5166 ZZ= -6.9694
Mixed core
2019-04-01 12:09:35 +02:00
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
updated data
2019-04-09 14:51:49 +02:00
XX= 0.4843 YY= 0.4843 ZZ= -0.9686
Mixed core
2019-04-01 12:09:35 +02:00
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
updated data
2019-04-09 14:51:49 +02:00
XXX= 0.0000 YYY= 0.0000 ZZZ= 14.0699 XYY= 0.0000
XXY= 0.0000 XXZ= 4.3125 XZZ= 0.0000 YZZ= 0.0000
YYZ= 4.3125 XYZ= 0.0000
Mixed core
2019-04-01 12:09:35 +02:00
Hexadecapole moment (field-independent basis, Debye-Ang**3):
updated data
2019-04-09 14:51:49 +02:00
XXXX= -13.3303 YYYY= -13.3303 ZZZZ= -32.8852 XXXY= 0.0000
Mixed core
2019-04-01 12:09:35 +02:00
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
updated data
2019-04-09 14:51:49 +02:00
ZZZY= 0.0000 XXYY= -4.4434 XXZZ= -7.6422 YYZZ= -7.6422
Mixed core
2019-04-01 12:09:35 +02:00
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
updated data
2019-04-09 14:51:49 +02:00
N-N= 9.832780444388D-01 E-N=-2.040462305107D+01 KE= 7.974359925839D+00
Symmetry A1 KE= 7.974359925839D+00
Symmetry A2 KE= 0.000000000000D+00
Mixed core
2019-04-01 12:09:35 +02:00
Symmetry B1 KE= 0.000000000000D+00
Symmetry B2 KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
updated data
2019-04-09 14:51:49 +02:00
1 O -2.452374 3.607229
2 O -0.299733 0.379951
3 V -0.000035 0.094628
4 V 0.042493 0.065786
5 V 0.042493 0.065786
6 V 0.100558 0.142129
7 V 0.139296 0.351552
8 V 0.177825 0.324876
9 V 0.177825 0.324876
10 V 0.278335 0.428323
11 V 0.363072 0.431626
12 V 0.363072 0.431626
13 V 0.366240 0.433650
14 V 0.366240 0.433650
15 V 0.536312 0.643976
16 V 0.919777 1.506436
17 V 1.782522 1.964375
18 V 1.782522 1.964375
19 V 1.951932 2.189052
20 V 4.072423 9.854816
21 V 5.594845 8.198897
22 V 5.594845 8.198897
23 V 5.718362 8.302973
Total kinetic energy from orbitals= 7.974359925839D+00
Mixed core
2019-04-01 12:09:35 +02:00
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 H(1) 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 H(1) 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.
updated data
2019-04-09 14:51:49 +02:00
Leave Link 601 at Tue Apr 9 11:28:03 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
updated data
2019-04-09 14:51:49 +02:00
1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-FC1\Gen\H1Li1\LOOS\09-Apr-2019\0\\#p
ROCCSD(T,FreezeInnerNobleGasCore) GEN pop=full gfprint\\G2\\0,1\Li\H,
1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.9839606\MP2=-8
.0357179\MP3=-8.0456065\PUHF=-7.9839606\PMP2-0=-8.0357179\MP4SDQ=-8.04
77772\CCSD=-8.0486184\CCSD(T)=-8.0486663\RMSD=8.356e-10\PG=C*V [C*(H1L
i1)]\\@
Mixed core
2019-04-01 12:09:35 +02:00
updated data
2019-04-09 14:51:49 +02:00
GETTING A SIMPLE ANSWER FROM A PROFESSOR IS LIKE
GETTING A THIMBLE OF WATER FROM A FIRE HYDRANT.
-- PROF. LEN SHAPIRO, NDSU
Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds.
updated G09 data
2019-04-02 11:16:28 +02:00
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
updated data
2019-04-09 14:51:49 +02:00
Normal termination of Gaussian 09 at Tue Apr 9 11:28:03 2019.
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