loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
e778fdefc5
srDFT_G2/G09/Mixed_core/Molecules/vdz/LiF.out

1477 lines
83 KiB
Plaintext
Raw Normal View History

Mixed core
2019-04-01 12:09:35 +02:00
Entering Gaussian System, Link 0=g09
Input=LiF.inp
Output=LiF.out
updated data
2019-04-09 14:51:49 +02:00
AtFile(1): Li.gbs
AtFile(1): F.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-8811.inp" -scrdir="/mnt/beegfs/tmpdir/44038/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 8812.
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,Window=(2,0)) 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=91,37=2/1,4;
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 11:27:09 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
F 1 LiF
Variables:
LiF 1.5636
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 19
AtmWgt= 7.0160045 18.9984033
NucSpn= 3 1
AtZEff= 0.0000000 0.0000000
NQMom= -4.0100000 0.0000000
NMagM= 3.2564240 2.6288670
AtZNuc= 3.0000000 9.0000000
updated data
2019-04-09 14:51:49 +02:00
Leave Link 101 at Tue Apr 9 11:27:09 2019, MaxMem= 33554432 cpu: 0.1
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 9 0 0.000000 0.000000 1.563596
---------------------------------------------------------------------
Stoichiometry FLi
Framework group C*V[C*(LiF)]
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 -1.172697
2 9 0 0.000000 0.000000 0.390899
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
updated data
2019-04-09 14:51:49 +02:00
Leave Link 202 at Tue Apr 9 11:27:09 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 8 1.00
Exponent= 1.4710000000D+04 Coefficients= 7.2100000000D-04
Exponent= 2.2070000000D+03 Coefficients= 5.5530000000D-03
Exponent= 5.0280000000D+02 Coefficients= 2.8267000000D-02
Exponent= 1.4260000000D+02 Coefficients= 1.0644400000D-01
Exponent= 4.6470000000D+01 Coefficients= 2.8681400000D-01
Exponent= 1.6700000000D+01 Coefficients= 4.4864100000D-01
Exponent= 6.3560000000D+00 Coefficients= 2.6476100000D-01
Exponent= 1.3160000000D+00 Coefficients= 1.5333000000D-02
S 8 1.00
Exponent= 1.4710000000D+04 Coefficients= -1.6500000000D-04
Exponent= 2.2070000000D+03 Coefficients= -1.3080000000D-03
Exponent= 5.0280000000D+02 Coefficients= -6.4950000000D-03
Exponent= 1.4260000000D+02 Coefficients= -2.6691000000D-02
Exponent= 4.6470000000D+01 Coefficients= -7.3690000000D-02
Exponent= 1.6700000000D+01 Coefficients= -1.7077600000D-01
Exponent= 6.3560000000D+00 Coefficients= -1.1232700000D-01
Exponent= 1.3160000000D+00 Coefficients= 5.6281400000D-01
S 1 1.00
Exponent= 3.8970000000D-01 Coefficients= 1.0000000000D+00
P 3 1.00
Exponent= 2.2670000000D+01 Coefficients= 4.4878000000D-02
Exponent= 4.9770000000D+00 Coefficients= 2.3571800000D-01
Exponent= 1.3470000000D+00 Coefficients= 5.0852100000D-01
P 1 1.00
Exponent= 3.4710000000D-01 Coefficients= 1.0000000000D+00
D 1 1.00
Exponent= 1.6400000000D+00 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: 5 primitive shells out of 46 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 -2.216075670803
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 -2.216075670803
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 -2.216075670803
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 -2.216075670803
0.9060000000D+00 0.1000000000D+01
Atom Li1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.216075670803
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 -2.216075670803
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 -2.216075670803
0.3242000000D+01 0.1000000000D+01
Atom Li1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.216075670803
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 F2 Shell 9 S 7 bf 19 - 19 0.000000000000 0.000000000000 0.738691890268
Mixed core
2019-04-01 12:09:35 +02:00
0.1471000000D+05 0.7229535153D-03
0.2207000000D+04 0.5569055564D-02
0.5028000000D+03 0.2834429748D-01
0.1426000000D+03 0.1067956983D+00
0.4647000000D+02 0.2878097307D+00
0.1670000000D+02 0.4517054881D+00
0.6356000000D+01 0.2668829077D+00
updated data
2019-04-09 14:51:49 +02:00
Atom F2 Shell 10 S 7 bf 20 - 20 0.000000000000 0.000000000000 0.738691890268
Mixed core
2019-04-01 12:09:35 +02:00
0.1471000000D+05 0.9329717475D-05
0.5028000000D+03 0.3153039638D-03
0.1426000000D+03 -0.3125687006D-02
0.4647000000D+02 -0.1184270573D-01
0.1670000000D+02 -0.1257376908D+00
0.6356000000D+01 -0.9650219096D-01
0.1316000000D+01 0.1094036315D+01
updated data
2019-04-09 14:51:49 +02:00
Atom F2 Shell 11 S 1 bf 21 - 21 0.000000000000 0.000000000000 0.738691890268
Mixed core
2019-04-01 12:09:35 +02:00
0.3897000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom F2 Shell 12 P 3 bf 22 - 24 0.000000000000 0.000000000000 0.738691890268
Mixed core
2019-04-01 12:09:35 +02:00
0.2267000000D+02 0.6483402149D-01
0.4977000000D+01 0.3405353598D+00
0.1347000000D+01 0.7346464068D+00
updated data
2019-04-09 14:51:49 +02:00
Atom F2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 0.738691890268
Mixed core
2019-04-01 12:09:35 +02:00
0.3471000000D+00 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
Atom F2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.738691890268
Mixed core
2019-04-01 12:09:35 +02:00
0.1640000000D+01 0.1000000000D+01
updated data
2019-04-09 14:51:49 +02:00
There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
Mixed core
2019-04-01 12:09:35 +02:00
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
updated data
2019-04-09 14:51:49 +02:00
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
There are 16 symmetry adapted basis functions of A1 symmetry.
Mixed core
2019-04-01 12:09:35 +02:00
There are 2 symmetry adapted basis functions of A2 symmetry.
updated data
2019-04-09 14:51:49 +02:00
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
32 basis functions, 69 primitive gaussians, 34 cartesian basis functions
Mixed core
2019-04-01 12:09:35 +02:00
6 alpha electrons 6 beta electrons
nuclear repulsion energy 9.1377746107 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 11:27:09 2019, MaxMem= 33554432 cpu: 0.1
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= 32 RedAO= T EigKep= 1.11D-01 NBF= 16 2 7 7
NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
Leave Link 302 at Tue Apr 9 11:27:09 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 11:27:09 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+04 ExpMxC= 5.03D+02 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= -106.978175112861
Mixed core
2019-04-01 12:09:35 +02:00
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI)
updated data
2019-04-09 14:51:49 +02:00
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
Mixed core
2019-04-01 12:09:35 +02:00
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
updated data
2019-04-09 14:51:49 +02:00
(PI) (PI) (DLTA) (DLTA) (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 11:27:09 2019, MaxMem= 33554432 cpu: 0.2
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=1001300.
IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861
LenX= 33452861 LenY= 33451264
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= 528 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= -106.869563502051
DIIS: error= 6.15D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -106.869563502051 IErMin= 1 ErrMin= 6.15D-02
ErrMax= 6.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01
IDIUse=3 WtCom= 3.85D-01 WtEn= 6.15D-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
Gap= 0.314 Goal= None Shift= 0.000
GapD= 0.314 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
updated data
2019-04-09 14:51:49 +02:00
RMSDP=9.43D-03 MaxDP=1.18D-01 OVMax= 1.30D-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= -106.910474004782 Delta-E= -0.040910502731 Rises=F Damp=T
DIIS: error= 2.06D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -106.910474004782 IErMin= 2 ErrMin= 2.06D-02
ErrMax= 2.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 1.28D-01
IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01
Coeff-Com: -0.215D+00 0.122D+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: -0.171D+00 0.117D+01
Mixed core
2019-04-01 12:09:35 +02:00
Gap= 0.460 Goal= None Shift= 0.000
updated data
2019-04-09 14:51:49 +02:00
RMSDP=1.60D-03 MaxDP=2.49D-02 DE=-4.09D-02 OVMax= 5.31D-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= -106.946334077654 Delta-E= -0.035860072872 Rises=F Damp=F
DIIS: error= 1.28D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -106.946334077654 IErMin= 3 ErrMin= 1.28D-03
ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-05 BMatP= 1.08D-02
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02
Coeff-Com: -0.821D-02-0.399D-01 0.105D+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: -0.811D-02-0.394D-01 0.105D+01
Gap= 0.460 Goal= None Shift= 0.000
RMSDP=1.88D-04 MaxDP=1.99D-03 DE=-3.59D-02 OVMax= 2.27D-03
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= -106.946389055494 Delta-E= -0.000054977840 Rises=F Damp=F
DIIS: error= 2.41D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -106.946389055494 IErMin= 4 ErrMin= 2.41D-04
ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-06 BMatP= 6.37D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03
Coeff-Com: 0.671D-02-0.206D-02-0.256D+00 0.125D+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: 0.669D-02-0.205D-02-0.255D+00 0.125D+01
Gap= 0.461 Goal= None Shift= 0.000
RMSDP=4.91D-05 MaxDP=4.82D-04 DE=-5.50D-05 OVMax= 1.05D-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= -106.946391892677 Delta-E= -0.000002837184 Rises=F Damp=F
DIIS: error= 4.61D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -106.946391892677 IErMin= 5 ErrMin= 4.61D-05
ErrMax= 4.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-08 BMatP= 2.05D-06
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: -0.112D-02 0.607D-03 0.417D-01-0.311D+00 0.127D+01
Coeff: -0.112D-02 0.607D-03 0.417D-01-0.311D+00 0.127D+01
Gap= 0.461 Goal= None Shift= 0.000
RMSDP=1.18D-05 MaxDP=1.03D-04 DE=-2.84D-06 OVMax= 2.77D-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= -106.946392008235 Delta-E= -0.000000115558 Rises=F Damp=F
DIIS: error= 7.11D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -106.946392008235 IErMin= 6 ErrMin= 7.11D-06
ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 4.43D-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: -0.766D-04 0.307D-05 0.367D-02-0.690D-02-0.158D+00 0.116D+01
Coeff: -0.766D-04 0.307D-05 0.367D-02-0.690D-02-0.158D+00 0.116D+01
Gap= 0.461 Goal= None Shift= 0.000
RMSDP=2.15D-06 MaxDP=2.21D-05 DE=-1.16D-07 OVMax= 5.19D-05
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= -106.946392011489 Delta-E= -0.000000003254 Rises=F Damp=F
DIIS: error= 1.07D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -106.946392011489 IErMin= 7 ErrMin= 1.07D-06
ErrMax= 1.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-11 BMatP= 1.01D-09
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: 0.368D-04-0.143D-05-0.171D-02 0.886D-02-0.642D-02-0.175D+00
Coeff-Com: 0.117D+01
Coeff: 0.368D-04-0.143D-05-0.171D-02 0.886D-02-0.642D-02-0.175D+00
Coeff: 0.117D+01
Gap= 0.461 Goal= None Shift= 0.000
RMSDP=2.60D-07 MaxDP=2.99D-06 DE=-3.25D-09 OVMax= 6.52D-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= -106.946392011543 Delta-E= -0.000000000054 Rises=F Damp=F
DIIS: error= 1.93D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -106.946392011543 IErMin= 8 ErrMin= 1.93D-07
ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-13 BMatP= 1.80D-11
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: -0.113D-04 0.209D-05 0.474D-03-0.249D-02 0.184D-02 0.538D-01
Coeff-Com: -0.424D+00 0.137D+01
Coeff: -0.113D-04 0.209D-05 0.474D-03-0.249D-02 0.184D-02 0.538D-01
Coeff: -0.424D+00 0.137D+01
Gap= 0.461 Goal= None Shift= 0.000
RMSDP=4.51D-08 MaxDP=5.08D-07 DE=-5.41D-11 OVMax= 1.16D-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= -106.946392011545 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.58D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -106.946392011545 IErMin= 9 ErrMin= 3.58D-08
ErrMax= 3.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-14 BMatP= 6.34D-13
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: 0.180D-05-0.699D-06-0.611D-04 0.319D-03-0.291D-03-0.602D-02
Coeff-Com: 0.666D-01-0.453D+00 0.139D+01
Coeff: 0.180D-05-0.699D-06-0.611D-04 0.319D-03-0.291D-03-0.602D-02
Coeff: 0.666D-01-0.453D+00 0.139D+01
Gap= 0.461 Goal= None Shift= 0.000
RMSDP=1.53D-08 MaxDP=1.93D-07 DE=-2.02D-12 OVMax= 2.79D-07
Mixed core
2019-04-01 12:09:35 +02:00
Cycle 10 Pass 1 IDiag 1:
updated data
2019-04-09 14:51:49 +02:00
E= -106.946392011545 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.00D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -106.946392011545 IErMin=10 ErrMin= 2.00D-09
ErrMax= 2.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-16 BMatP= 3.02D-14
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: -0.635D-07 0.397D-07 0.101D-05-0.529D-05 0.714D-05 0.200D-04
Coeff-Com: -0.280D-02 0.422D-01-0.204D+00 0.116D+01
Coeff: -0.635D-07 0.397D-07 0.101D-05-0.529D-05 0.714D-05 0.200D-04
Coeff: -0.280D-02 0.422D-01-0.204D+00 0.116D+01
Gap= 0.461 Goal= None Shift= 0.000
RMSDP=1.64D-09 MaxDP=2.02D-08 DE=-7.11D-14 OVMax= 2.05D-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) = -106.946392012 A.U. after 10 cycles
NFock= 10 Conv=0.16D-08 -V/T= 2.0003
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= 1.069101595534D+02 PE=-2.763748409931D+02 EE= 5.338051481750D+01
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 11:27:10 2019, MaxMem= 33554432 cpu: 0.2
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: 2 32
NBasis= 32 NAE= 6 NBE= 6 NFC= 1 NFV= 0
NROrb= 31 NOA= 5 NOB= 5 NVA= 26 NVB= 26
Singles contribution to E2= -0.3782640600D-17
Leave Link 801 at Tue Apr 9 11:27:10 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= 5 LenV= 33366111
LASXX= 17016 LTotXX= 17016 LenRXX= 17016
LTotAB= 19855 MaxLAS= 92225 LenRXY= 92225
NonZer= 99200 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 830137
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 5.
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= 5 LenV= 33366111
LASXX= 17016 LTotXX= 17016 LenRXX= 92225
LTotAB= 13908 MaxLAS= 92225 LenRXY= 13908
NonZer= 99200 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 827029
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 5.
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 = 0.6478454370D-02 E2= -0.2871429462D-01
alpha-beta T2 = 0.3524069303D-01 E2= -0.1785304073D+00
beta-beta T2 = 0.6478454370D-02 E2= -0.2871429462D-01
ANorm= 0.1023815219D+01
E2 = -0.2359589965D+00 EUMP2 = -0.10718235100807D+03
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)= -0.10694639201D+03 E(PMP2)= -0.10718235101D+03
Leave Link 804 at Tue Apr 9 11:27:10 2019, MaxMem= 33554432 cpu: 0.3
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
updated G09 data
2019-04-02 11:16:28 +02:00
Frozen-core window: NFC= 1 NFV= 0.
Mixed core
2019-04-01 12:09:35 +02:00
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=963130.
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= 528 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= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
updated data
2019-04-09 14:51:49 +02:00
MP4(R+Q)= -0.26490260D-03
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 1.6336998D-02 conv= 1.00D-05.
RLE energy= -0.2355315909
E3= 0.69308384D-03 EROMP3= -0.10718165792D+03
E4(SDQ)= -0.65028784D-02 ROMP4(SDQ)= -0.10718816080D+03
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)= -0.23553082 E(Corr)= -107.18192283
NORM(A)= 0.10237173D+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= 70
NAB= 25 NAA= 10 NBB= 10.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 1.8329612D-01 conv= 1.00D-05.
RLE energy= -0.2354130329
DE(Corr)= -0.23446481 E(CORR)= -107.18085683 Delta= 1.07D-03
NORM(A)= 0.10234141D+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= 70
NAB= 25 NAA= 10 NBB= 10.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 1.5319473D-01 conv= 1.00D-05.
RLE energy= -0.2370517325
DE(Corr)= -0.23527257 E(CORR)= -107.18166458 Delta=-8.08D-04
NORM(A)= 0.10238244D+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= 70
NAB= 25 NAA= 10 NBB= 10.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 1.2450631D-01 conv= 1.00D-05.
RLE energy= -0.2585899093
DE(Corr)= -0.23638816 E(CORR)= -107.18278017 Delta=-1.12D-03
NORM(A)= 0.11277216D+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= 70
NAB= 25 NAA= 10 NBB= 10.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 1.0392251D+00 conv= 1.00D-05.
RLE energy= -0.2394711977
DE(Corr)= -0.27617622 E(CORR)= -107.22256823 Delta=-3.98D-02
NORM(A)= 0.10252788D+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= 70
NAB= 25 NAA= 10 NBB= 10.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 7.0700559D-02 conv= 1.00D-05.
RLE energy= -0.2410368783
DE(Corr)= -0.23855834 E(CORR)= -107.18495036 Delta= 3.76D-02
NORM(A)= 0.10270772D+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= 70
NAB= 25 NAA= 10 NBB= 10.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 1.2471112D-02 conv= 1.00D-05.
RLE energy= -0.2407029563
DE(Corr)= -0.24064298 E(CORR)= -107.18703499 Delta=-2.08D-03
NORM(A)= 0.10272594D+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= 70
NAB= 25 NAA= 10 NBB= 10.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 5.7186602D-03 conv= 1.00D-05.
RLE energy= -0.2407607419
DE(Corr)= -0.24086253 E(CORR)= -107.18725454 Delta=-2.20D-04
NORM(A)= 0.10272745D+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= 70
NAB= 25 NAA= 10 NBB= 10.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 2.4399292D-03 conv= 1.00D-05.
RLE energy= -0.2407993123
DE(Corr)= -0.24082851 E(CORR)= -107.18722052 Delta= 3.40D-05
NORM(A)= 0.10272540D+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= 70
NAB= 25 NAA= 10 NBB= 10.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 3.2035376D-04 conv= 1.00D-05.
RLE energy= -0.2408003995
DE(Corr)= -0.24080089 E(CORR)= -107.18719290 Delta= 2.76D-05
NORM(A)= 0.10272622D+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= 70
NAB= 25 NAA= 10 NBB= 10.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 7.8289819D-05 conv= 1.00D-05.
RLE energy= -0.2408006091
DE(Corr)= -0.24080104 E(CORR)= -107.18719305 Delta=-1.51D-07
NORM(A)= 0.10272614D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 12
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 4.4342389D-05 conv= 1.00D-05.
RLE energy= -0.2408005441
DE(Corr)= -0.24080065 E(CORR)= -107.18719267 Delta= 3.88D-07
NORM(A)= 0.10272613D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 13
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 2.6766131D-05 conv= 1.00D-05.
RLE energy= -0.2408005552
DE(Corr)= -0.24080060 E(CORR)= -107.18719261 Delta= 5.81D-08
NORM(A)= 0.10272609D+01
Mixed core
2019-04-01 12:09:35 +02:00
Iteration Nr. 14
**********************
updated G09 data
2019-04-02 11:16:28 +02:00
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
updated data
2019-04-09 14:51:49 +02:00
Norm of the A-vectors is 9.1497415D-06 conv= 1.00D-05.
RLE energy= -0.2408005446
DE(Corr)= -0.24080056 E(CORR)= -107.18719257 Delta= 3.86D-08
NORM(A)= 0.10272608D+01
CI/CC converged in 14 iterations to DelEn= 3.86D-08 Conv= 1.00D-07 ErrA1= 9.15D-06 Conv= 1.00D-05
Largest amplitude= 4.25D-02
Time for triples= 8.35 seconds.
T4(CCSD)= -0.36837248D-02
T5(CCSD)= 0.93007290D-03
CCSD(T)= -0.10718994622D+03
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 11:27:55 2019, MaxMem= 33554432 cpu: 11.4
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) (SG) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
updated data
2019-04-09 14:51:49 +02:00
(PI) (PI) (DLTA) (DLTA) (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 -- -26.11409 -2.44532 -1.37315 -0.48983 -0.46472
Alpha occ. eigenvalues -- -0.46472
Alpha virt. eigenvalues -- -0.00412 0.04966 0.04966 0.08650 0.14168
Alpha virt. eigenvalues -- 0.19218 0.19218 0.29154 0.36552 0.36552
Alpha virt. eigenvalues -- 0.43834 0.43834 0.53668 1.66357 1.79423
Alpha virt. eigenvalues -- 1.79423 2.60246 3.95537 4.15895 4.15895
Alpha virt. eigenvalues -- 4.16174 4.16174 4.33268 5.60565 5.60565
Alpha virt. eigenvalues -- 5.67744
Mixed core
2019-04-01 12:09:35 +02:00
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- -26.11409 -2.44532 -1.37315 -0.48983 -0.46472
1 1 Li 1S -0.00009 0.99622 -0.06890 0.10151 0.00000
2 2S 0.00112 0.01046 0.03010 -0.09000 0.00000
3 3S -0.00031 -0.00449 0.00155 0.05331 0.00000
4 4S 0.00031 0.00120 -0.00345 0.01269 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.13130
7 5PZ 0.00129 -0.00630 0.03986 -0.07084 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.00862
10 6PZ -0.00032 0.00282 -0.00423 0.05692 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00134
13 7PZ -0.00001 -0.00353 0.00281 -0.00815 0.00000
14 8D 0 0.00069 -0.00091 0.01168 0.02827 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 0.06643
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 F 1S 0.99711 -0.00595 -0.23057 -0.01476 0.00000
20 2S 0.01486 0.01165 0.48278 0.04752 0.00000
21 3S -0.00406 0.01290 0.56554 0.02938 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 4PY 0.00000 0.00000 0.00000 0.00000 0.62726
24 4PZ -0.00040 -0.01023 -0.02397 0.63219 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 5PY 0.00000 0.00000 0.00000 0.00000 0.46225
27 5PZ 0.00047 -0.00319 -0.02740 0.50154 0.00000
28 6D 0 0.00002 0.00107 0.00374 -0.00944 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00818
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
6 7 8 9 10
O V V V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- -0.46472 -0.00412 0.04966 0.04966 0.08650
1 1 Li 1S 0.00000 -0.08238 0.00000 0.00000 -0.06074
2 2S 0.00000 -0.12105 0.00000 0.00000 -0.07168
3 3S 0.00000 0.95291 0.00000 0.00000 0.52678
4 4S 0.00000 -0.05705 0.00000 0.00000 -0.03571
5 5PX 0.13130 0.00000 -0.02748 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.02748 0.00000
7 5PZ 0.00000 -0.19064 0.00000 0.00000 -0.41386
8 6PX -0.00862 0.00000 1.01093 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 1.01093 0.00000
10 6PZ 0.00000 -0.40653 0.00000 0.00000 1.07762
11 7PX 0.00134 0.00000 0.00324 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00324 0.00000
13 7PZ 0.00000 -0.00065 0.00000 0.00000 0.00703
14 8D 0 0.00000 0.02562 0.00000 0.00000 -0.15683
15 8D+1 0.06643 0.00000 -0.10137 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.10137 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 F 1S 0.00000 0.00562 0.00000 0.00000 0.01806
20 2S 0.00000 -0.01312 0.00000 0.00000 -0.06149
21 3S 0.00000 -0.02114 0.00000 0.00000 -0.00228
22 4PX 0.62726 0.00000 -0.07111 0.00000 0.00000
23 4PY 0.00000 0.00000 0.00000 -0.07111 0.00000
24 4PZ 0.00000 0.02032 0.00000 0.00000 -0.01305
25 5PX 0.46225 0.00000 -0.05390 0.00000 0.00000
26 5PY 0.00000 0.00000 0.00000 -0.05390 0.00000
27 5PZ 0.00000 0.01569 0.00000 0.00000 -0.09477
28 6D 0 0.00000 -0.00110 0.00000 0.00000 0.00002
29 6D+1 -0.00818 0.00000 0.00012 0.00000 0.00000
30 6D-1 0.00000 0.00000 0.00000 0.00012 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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 -- 0.14168 0.19218 0.19218 0.29154 0.36552
1 1 Li 1S -0.11295 0.00000 0.00000 -0.05372 0.00000
2 2S 1.66948 0.00000 0.00000 1.01358 0.00000
3 3S -1.52369 0.00000 0.00000 -0.68109 0.00000
4 4S 0.15464 0.00000 0.00000 0.09023 0.00000
5 5PX 0.00000 1.23897 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 1.23897 0.00000 0.00000
7 5PZ -0.62129 0.00000 0.00000 0.83262 0.00000
8 6PX 0.00000 -0.78362 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.78362 0.00000 0.00000
10 6PZ 0.30119 0.00000 0.00000 -0.50854 0.00000
11 7PX 0.00000 -0.00542 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.00542 0.00000 0.00000
13 7PZ 0.00169 0.00000 0.00000 -0.00783 0.00000
14 8D 0 0.14343 0.00000 0.00000 -0.61707 0.00000
15 8D+1 0.00000 -0.26763 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.26763 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 0.99976
19 2 F 1S -0.00372 0.00000 0.00000 0.02849 0.00000
20 2S 0.01706 0.00000 0.00000 -0.06294 0.00000
21 3S -0.02847 0.00000 0.00000 -0.10625 0.00000
22 4PX 0.00000 -0.09804 0.00000 0.00000 0.00000
23 4PY 0.00000 0.00000 -0.09804 0.00000 0.00000
24 4PZ 0.02159 0.00000 0.00000 0.13778 0.00000
25 5PX 0.00000 -0.08650 0.00000 0.00000 0.00000
26 5PY 0.00000 0.00000 -0.08650 0.00000 0.00000
27 5PZ 0.05621 0.00000 0.00000 0.23364 0.00000
28 6D 0 -0.00023 0.00000 0.00000 -0.00351 0.00000
29 6D+1 0.00000 -0.00405 0.00000 0.00000 0.00000
30 6D-1 0.00000 0.00000 -0.00405 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00631
Mixed core
2019-04-01 12:09:35 +02:00
16 17 18 19 20
V V V V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- 0.36552 0.43834 0.43834 0.53668 1.66357
1 1 Li 1S 0.00000 0.00000 0.00000 -0.00922 0.19319
2 2S 0.00000 0.00000 0.00000 1.02375 0.35054
3 3S 0.00000 0.00000 0.00000 -0.36313 -0.25881
4 4S 0.00000 0.00000 0.00000 0.06938 -0.00958
5 5PX 0.00000 0.45969 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.45969 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 1.30627 0.15998
8 6PX 0.00000 -0.14147 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.14147 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 -0.40015 -0.15966
11 7PX 0.00000 -0.00217 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.00217 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -0.01666 -0.04825
14 8D 0 0.00000 0.00000 0.00000 1.14943 -0.14127
15 8D+1 0.00000 1.08986 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 1.08986 0.00000 0.00000
17 8D+2 0.99976 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 F 1S 0.00000 0.00000 0.00000 0.09214 0.00620
20 2S 0.00000 0.00000 0.00000 -0.04661 -0.04918
21 3S 0.00000 0.00000 0.00000 -1.28665 0.02332
22 4PX 0.00000 -0.19556 0.00000 0.00000 0.00000
23 4PY 0.00000 0.00000 -0.19556 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.00000 -0.00093 -0.95779
25 5PX 0.00000 -0.43415 0.00000 0.00000 0.00000
26 5PY 0.00000 0.00000 -0.43415 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 0.25584 1.12651
28 6D 0 0.00000 0.00000 0.00000 -0.00627 0.00310
29 6D+1 0.00000 -0.00364 0.00000 0.00000 0.00000
30 6D-1 0.00000 0.00000 -0.00364 0.00000 0.00000
31 6D+2 0.00631 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
21 22 23 24 25
V V V V V
updated data
2019-04-09 14:51:49 +02:00
Eigenvalues -- 1.79423 1.79423 2.60246 3.95537 4.15895
1 1 Li 1S 0.00000 0.00000 -0.23843 -1.57334 0.00000
2 2S 0.00000 0.00000 -0.86068 -0.17936 0.00000
3 3S 0.00000 0.00000 0.24876 0.11334 0.00000
4 4S 0.00000 0.00000 0.12482 1.75344 0.00000
5 5PX -0.34675 0.00000 0.00000 0.00000 0.07436
6 5PY 0.00000 -0.34675 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.96726 0.08470 0.00000
8 6PX 0.07183 0.00000 0.00000 0.00000 -0.03383
9 6PY 0.00000 0.07183 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.24064 -0.03558 0.00000
11 7PX 0.00417 0.00000 0.00000 0.00000 0.01343
12 7PY 0.00000 0.00417 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.03935 -0.00966 0.00000
14 8D 0 0.00000 0.00000 -0.54609 0.02967 0.00000
15 8D+1 -0.39998 0.00000 0.00000 0.00000 0.07018
16 8D-1 0.00000 -0.39998 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 F 1S 0.00000 0.00000 0.04378 -0.00167 0.00000
20 2S 0.00000 0.00000 -1.85746 0.15429 0.00000
21 3S 0.00000 0.00000 2.66429 -0.19506 0.00000
22 4PX -0.96380 0.00000 0.00000 0.00000 0.03585
23 4PY 0.00000 -0.96380 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.06122 -0.06952 0.00000
25 5PX 1.29063 0.00000 0.00000 0.00000 -0.07324
26 5PY 0.00000 1.29063 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 -0.26342 0.15181 0.00000
28 6D 0 0.00000 0.00000 0.01052 0.71019 0.00000
29 6D+1 0.01787 0.00000 0.00000 0.00000 1.00155
30 6D-1 0.00000 0.01787 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 4.15895 4.16174 4.16174 4.33268 5.60565
1 1 Li 1S 0.00000 0.00000 0.00000 -1.64259 0.00000
2 2S 0.00000 0.00000 0.00000 -0.18933 0.00000
3 3S 0.00000 0.00000 0.00000 0.11090 0.00000
4 4S 0.00000 0.00000 0.00000 1.85794 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.19621
6 5PY 0.07436 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.12062 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.10193
9 6PY -0.03383 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 -0.06316 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 1.01117
12 7PY 0.01343 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -0.07151 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00919 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.02024
16 8D-1 0.07018 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.04124 0.00000 0.00000
18 8D-2 0.00000 -0.04124 0.00000 0.00000 0.00000
19 2 F 1S 0.00000 0.00000 0.00000 -0.00195 0.00000
20 2S 0.00000 0.00000 0.00000 0.14843 0.00000
21 3S 0.00000 0.00000 0.00000 -0.18320 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 -0.00809
23 4PY 0.03585 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.00000 -0.08696 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 0.03999
26 5PY -0.07324 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 0.16388 0.00000
28 6D 0 0.00000 0.00000 0.00000 -0.70344 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01946
30 6D-1 1.00155 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 1.00059 0.00000 0.00000
32 6D-2 0.00000 1.00059 0.00000 0.00000 0.00000
31 32
V V
Eigenvalues -- 5.60565 5.67744
1 1 Li 1S 0.00000 -0.12310
2 2S 0.00000 0.00143
3 3S 0.00000 -0.02042
4 4S 0.00000 0.16758
5 5PX 0.00000 0.00000
6 5PY -0.19621 0.00000
7 5PZ 0.00000 -0.18644
8 6PX 0.00000 0.00000
9 6PY 0.10193 0.00000
10 6PZ 0.00000 0.07717
11 7PX 0.00000 0.00000
12 7PY 1.01117 0.00000
13 7PZ 0.00000 1.01088
14 8D 0 0.00000 -0.05210
15 8D+1 0.00000 0.00000
16 8D-1 -0.02024 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000
19 2 F 1S 0.00000 -0.00433
20 2S 0.00000 0.03590
21 3S 0.00000 0.04091
22 4PX 0.00000 0.00000
23 4PY -0.00809 0.00000
24 4PZ 0.00000 -0.09278
25 5PX 0.00000 0.00000
26 5PY 0.03999 0.00000
27 5PZ 0.00000 0.14775
28 6D 0 0.00000 -0.04485
29 6D+1 0.00000 0.00000
30 6D-1 -0.01946 0.00000
31 6D+2 0.00000 0.00000
32 6D-2 0.00000 0.00000
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 1.00751
2 2S -0.00079 0.00912
3 3S 0.00083 -0.00480 0.00287
4 4S 0.00272 -0.00123 0.00067 0.00017
5 5PX 0.00000 0.00000 0.00000 0.00000 0.01724
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01621 0.00751 -0.00369 -0.00104 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00113
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00888 -0.00522 0.00302 0.00074 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00018
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00454 0.00078 -0.00041 -0.00012 0.00000
14 8D 0 0.00115 -0.00220 0.00153 0.00032 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00872
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 F 1S 0.00836 -0.00456 -0.00143 0.00091 0.00000
20 2S -0.01684 0.01040 0.00322 -0.00104 0.00000
21 3S -0.02313 0.01451 0.00239 -0.00156 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 0.08236
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.05564 -0.05772 0.03371 0.00809 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 0.06069
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.04962 -0.04599 0.02671 0.00646 0.00000
28 6D 0 -0.00015 0.00097 -0.00050 -0.00013 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00107
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 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 0.01724
7 5PZ 0.00000 0.00665
8 6PX 0.00000 0.00000 0.00007
9 6PY -0.00113 0.00000 0.00000 0.00007
10 6PZ 0.00000 -0.00422 0.00000 0.00000 0.00327
11 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
12 7PY 0.00018 0.00000 0.00000 -0.00001 0.00000
13 7PZ 0.00000 0.00071 0.00000 0.00000 -0.00049
14 8D 0 0.00000 -0.00153 0.00000 0.00000 0.00156
15 8D+1 0.00000 0.00000 -0.00057 0.00000 0.00000
16 8D-1 0.00872 0.00000 0.00000 -0.00057 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 F 1S 0.00000 -0.00682 0.00000 0.00000 -0.00020
20 2S 0.00000 0.01582 0.00000 0.00000 0.00069
21 3S 0.00000 0.02037 0.00000 0.00000 -0.00068
22 4PX 0.00000 0.00000 -0.00541 0.00000 0.00000
23 4PY 0.08236 0.00000 0.00000 -0.00541 0.00000
24 4PZ 0.00000 -0.04567 0.00000 0.00000 0.03606
25 5PX 0.00000 0.00000 -0.00399 0.00000 0.00000
26 5PY 0.06069 0.00000 0.00000 -0.00399 0.00000
27 5PZ 0.00000 -0.03660 0.00000 0.00000 0.02865
28 6D 0 0.00000 0.00081 0.00000 0.00000 -0.00055
29 6D+1 0.00000 0.00000 0.00007 0.00000 0.00000
30 6D-1 -0.00107 0.00000 0.00000 0.00007 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00009
14 8D 0 0.00000 0.00000 -0.00019 0.00094
15 8D+1 0.00009 0.00000 0.00000 0.00000 0.00441
16 8D-1 0.00000 0.00009 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 F 1S 0.00000 0.00000 -0.00051 -0.00241 0.00000
20 2S 0.00000 0.00000 0.00093 0.00698 0.00000
21 3S 0.00000 0.00000 0.00131 0.00742 0.00000
22 4PX 0.00084 0.00000 0.00000 0.00000 0.04167
23 4PY 0.00000 0.00084 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 -0.00519 0.01760 0.00000
25 5PX 0.00062 0.00000 0.00000 0.00000 0.03071
26 5PY 0.00000 0.00062 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 -0.00415 0.01386 0.00000
28 6D 0 0.00000 0.00000 0.00008 -0.00022 0.00000
29 6D+1 -0.00001 0.00000 0.00000 0.00000 -0.00054
30 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
16 17 18 19 20
updated data
2019-04-09 14:51:49 +02:00
16 8D-1 0.00441
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 F 1S 0.00000 0.00000 0.00000 1.04764
20 2S 0.00000 0.00000 0.00000 -0.09727 0.23569
21 3S 0.00000 0.00000 0.00000 -0.13496 0.27452
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 4PY 0.04167 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.00000 -0.00414 0.01834
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 5PY 0.03071 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 -0.00059 0.01057
28 6D 0 0.00000 0.00000 0.00000 -0.00071 0.00137
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 -0.00054 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
21 22 23 24 25
updated data
2019-04-09 14:51:49 +02:00
21 3S 0.32088
22 4PX 0.00000 0.39345
23 4PY 0.00000 0.00000 0.39345
24 4PZ 0.00489 0.00000 0.00000 0.40035
25 5PX 0.00000 0.28995 0.00000 0.00000 0.21367
26 5PY 0.00000 0.00000 0.28995 0.00000 0.00000
27 5PZ -0.00081 0.00000 0.00000 0.31776 0.00000
28 6D 0 0.00185 0.00000 0.00000 -0.00607 0.00000
29 6D+1 0.00000 -0.00513 0.00000 0.00000 -0.00378
30 6D-1 0.00000 0.00000 -0.00513 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 5PY 0.21367
27 5PZ 0.00000 0.25230
28 6D 0 0.00000 -0.00484 0.00010
29 6D+1 0.00000 0.00000 0.00000 0.00007
30 6D-1 -0.00378 0.00000 0.00000 0.00000 0.00007
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 6D+2 0.00000
32 6D-2 0.00000 0.00000
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 1.00751
2 2S -0.00079 0.00912
3 3S 0.00083 -0.00480 0.00287
4 4S 0.00272 -0.00123 0.00067 0.00017
5 5PX 0.00000 0.00000 0.00000 0.00000 0.01724
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01621 0.00751 -0.00369 -0.00104 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.00113
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00888 -0.00522 0.00302 0.00074 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00018
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00454 0.00078 -0.00041 -0.00012 0.00000
14 8D 0 0.00115 -0.00220 0.00153 0.00032 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00872
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 F 1S 0.00836 -0.00456 -0.00143 0.00091 0.00000
20 2S -0.01684 0.01040 0.00322 -0.00104 0.00000
21 3S -0.02313 0.01451 0.00239 -0.00156 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 0.08236
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.05564 -0.05772 0.03371 0.00809 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 0.06069
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.04962 -0.04599 0.02671 0.00646 0.00000
28 6D 0 -0.00015 0.00097 -0.00050 -0.00013 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00107
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 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 0.01724
7 5PZ 0.00000 0.00665
8 6PX 0.00000 0.00000 0.00007
9 6PY -0.00113 0.00000 0.00000 0.00007
10 6PZ 0.00000 -0.00422 0.00000 0.00000 0.00327
11 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
12 7PY 0.00018 0.00000 0.00000 -0.00001 0.00000
13 7PZ 0.00000 0.00071 0.00000 0.00000 -0.00049
14 8D 0 0.00000 -0.00153 0.00000 0.00000 0.00156
15 8D+1 0.00000 0.00000 -0.00057 0.00000 0.00000
16 8D-1 0.00872 0.00000 0.00000 -0.00057 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 F 1S 0.00000 -0.00682 0.00000 0.00000 -0.00020
20 2S 0.00000 0.01582 0.00000 0.00000 0.00069
21 3S 0.00000 0.02037 0.00000 0.00000 -0.00068
22 4PX 0.00000 0.00000 -0.00541 0.00000 0.00000
23 4PY 0.08236 0.00000 0.00000 -0.00541 0.00000
24 4PZ 0.00000 -0.04567 0.00000 0.00000 0.03606
25 5PX 0.00000 0.00000 -0.00399 0.00000 0.00000
26 5PY 0.06069 0.00000 0.00000 -0.00399 0.00000
27 5PZ 0.00000 -0.03660 0.00000 0.00000 0.02865
28 6D 0 0.00000 0.00081 0.00000 0.00000 -0.00055
29 6D+1 0.00000 0.00000 0.00007 0.00000 0.00000
30 6D-1 -0.00107 0.00000 0.00000 0.00007 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00009
14 8D 0 0.00000 0.00000 -0.00019 0.00094
15 8D+1 0.00009 0.00000 0.00000 0.00000 0.00441
16 8D-1 0.00000 0.00009 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 F 1S 0.00000 0.00000 -0.00051 -0.00241 0.00000
20 2S 0.00000 0.00000 0.00093 0.00698 0.00000
21 3S 0.00000 0.00000 0.00131 0.00742 0.00000
22 4PX 0.00084 0.00000 0.00000 0.00000 0.04167
23 4PY 0.00000 0.00084 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 -0.00519 0.01760 0.00000
25 5PX 0.00062 0.00000 0.00000 0.00000 0.03071
26 5PY 0.00000 0.00062 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 -0.00415 0.01386 0.00000
28 6D 0 0.00000 0.00000 0.00008 -0.00022 0.00000
29 6D+1 -0.00001 0.00000 0.00000 0.00000 -0.00054
30 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
16 17 18 19 20
updated data
2019-04-09 14:51:49 +02:00
16 8D-1 0.00441
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 F 1S 0.00000 0.00000 0.00000 1.04764
20 2S 0.00000 0.00000 0.00000 -0.09727 0.23569
21 3S 0.00000 0.00000 0.00000 -0.13496 0.27452
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 4PY 0.04167 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.00000 -0.00414 0.01834
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 5PY 0.03071 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 -0.00059 0.01057
28 6D 0 0.00000 0.00000 0.00000 -0.00071 0.00137
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 -0.00054 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
21 22 23 24 25
updated data
2019-04-09 14:51:49 +02:00
21 3S 0.32088
22 4PX 0.00000 0.39345
23 4PY 0.00000 0.00000 0.39345
24 4PZ 0.00489 0.00000 0.00000 0.40035
25 5PX 0.00000 0.28995 0.00000 0.00000 0.21367
26 5PY 0.00000 0.00000 0.28995 0.00000 0.00000
27 5PZ -0.00081 0.00000 0.00000 0.31776 0.00000
28 6D 0 0.00185 0.00000 0.00000 -0.00607 0.00000
29 6D+1 0.00000 -0.00513 0.00000 0.00000 -0.00378
30 6D-1 0.00000 0.00000 -0.00513 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 5PY 0.21367
27 5PZ 0.00000 0.25230
28 6D 0 0.00000 -0.00484 0.00010
29 6D+1 0.00000 0.00000 0.00000 0.00007
30 6D-1 -0.00378 0.00000 0.00000 0.00000 0.00007
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 6D+2 0.00000
32 6D-2 0.00000 0.00000
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 2.01502
2 2S -0.00021 0.01823
3 3S 0.00026 -0.00827 0.00573
4 4S 0.00498 -0.00048 0.00027 0.00035
5 5PX 0.00000 0.00000 0.00000 0.00000 0.03448
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 -0.00142
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 0.00004
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 F 1S 0.00001 -0.00029 -0.00006 0.00000 0.00000
20 2S -0.00031 0.00372 0.00081 -0.00002 0.00000
21 3S -0.00290 0.01072 0.00134 -0.00025 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00996
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PZ -0.00157 0.00486 -0.00090 -0.00029 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 0.03747
26 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
27 5PZ -0.01824 0.01777 -0.00423 -0.00308 0.00000
28 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 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 0.03448
7 5PZ 0.00000 0.01330
8 6PX 0.00000 0.00000 0.00015
9 6PY -0.00142 0.00000 0.00000 0.00015
10 6PZ 0.00000 -0.00529 0.00000 0.00000 0.00653
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00004 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00017 0.00000 0.00000 -0.00001
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 F 1S 0.00000 -0.00067 0.00000 0.00000 -0.00001
20 2S 0.00000 0.00859 0.00000 0.00000 0.00014
21 3S 0.00000 0.02092 0.00000 0.00000 -0.00031
22 4PX 0.00000 0.00000 -0.00025 0.00000 0.00000
23 4PY 0.00996 0.00000 0.00000 -0.00025 0.00000
24 4PZ 0.00000 0.00449 0.00000 0.00000 0.00098
25 5PX 0.00000 0.00000 -0.00111 0.00000 0.00000
26 5PY 0.03747 0.00000 0.00000 -0.00111 0.00000
27 5PZ 0.00000 0.00893 0.00000 0.00000 0.00486
28 6D 0 0.00000 0.00002 0.00000 0.00000 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 0.00006 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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 0.00017
14 8D 0 0.00000 0.00000 0.00000 0.00187
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00883
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 F 1S 0.00000 0.00000 0.00000 -0.00033 0.00000
20 2S 0.00000 0.00000 0.00000 0.00471 0.00000
21 3S 0.00000 0.00000 0.00007 0.00744 0.00000
22 4PX 0.00000 0.00000 0.00000 0.00000 0.01105
23 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.00002 0.00002 0.00000
25 5PX 0.00002 0.00000 0.00000 0.00000 0.03087
26 5PY 0.00000 0.00002 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00065 0.00326 0.00000
28 6D 0 0.00000 0.00000 0.00000 0.00001 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00004
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
16 17 18 19 20
updated data
2019-04-09 14:51:49 +02:00
16 8D-1 0.00883
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 F 1S 0.00000 0.00000 0.00000 2.09528
20 2S 0.00000 0.00000 0.00000 -0.04501 0.47139
21 3S 0.00000 0.00000 0.00000 -0.04994 0.43347
22 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 4PY 0.01105 0.00000 0.00000 0.00000 0.00000
24 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 5PY 0.03087 0.00000 0.00000 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 0.00004 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
Mixed core
2019-04-01 12:09:35 +02:00
21 22 23 24 25
updated data
2019-04-09 14:51:49 +02:00
21 3S 0.64176
22 4PX 0.00000 0.78690
23 4PY 0.00000 0.00000 0.78690
24 4PZ 0.00000 0.00000 0.00000 0.80069
25 5PX 0.00000 0.28435 0.00000 0.00000 0.42734
26 5PY 0.00000 0.00000 0.28435 0.00000 0.00000
27 5PZ 0.00000 0.00000 0.00000 0.31162 0.00000
28 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 5PY 0.42734
27 5PZ 0.00000 0.50460
28 6D 0 0.00000 0.00000 0.00021
29 6D+1 0.00000 0.00000 0.00000 0.00013
30 6D-1 0.00000 0.00000 0.00000 0.00000 0.00013
31 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 6D+2 0.00000
32 6D-2 0.00000 0.00000
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 1.99703 0.99851 0.99851 0.00000
2 2S 0.04606 0.02303 0.02303 0.00000
3 3S -0.00504 -0.00252 -0.00252 0.00000
4 4S 0.00146 0.00073 0.00073 0.00000
5 5PX 0.08060 0.04030 0.04030 0.00000
6 5PY 0.08060 0.04030 0.04030 0.00000
7 5PZ 0.05045 0.02523 0.02523 0.00000
8 6PX -0.00263 -0.00132 -0.00132 0.00000
9 6PY -0.00263 -0.00132 -0.00132 0.00000
10 6PZ 0.00691 0.00345 0.00345 0.00000
11 7PX 0.00007 0.00003 0.00003 0.00000
12 7PY 0.00007 0.00003 0.00003 0.00000
13 7PZ 0.00107 0.00054 0.00054 0.00000
14 8D 0 0.01698 0.00849 0.00849 0.00000
15 8D+1 0.05078 0.02539 0.02539 0.00000
16 8D-1 0.05078 0.02539 0.02539 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 F 1S 1.99899 0.99949 0.99949 0.00000
20 2S 0.87749 0.43875 0.43875 0.00000
21 3S 1.06231 0.53116 0.53116 0.00000
22 4PX 1.09201 0.54600 0.54600 0.00000
23 4PY 1.09201 0.54600 0.54600 0.00000
24 4PZ 1.11992 0.55996 0.55996 0.00000
25 5PX 0.77894 0.38947 0.38947 0.00000
26 5PY 0.77894 0.38947 0.38947 0.00000
27 5PZ 0.82615 0.41307 0.41307 0.00000
28 6D 0 0.00022 0.00011 0.00011 0.00000
29 6D+1 0.00023 0.00012 0.00012 0.00000
30 6D-1 0.00023 0.00012 0.00012 0.00000
31 6D+2 0.00000 0.00000 0.00000 0.00000
32 6D-2 0.00000 0.00000 0.00000 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 2.125463 0.247093
2 F 0.247093 9.380351
Mixed core
2019-04-01 12:09:35 +02:00
Atomic-Atomic Spin Densities.
1 2
1 Li 0.000000 0.000000
2 F 0.000000 0.000000
Mulliken charges and spin densities:
1 2
updated data
2019-04-09 14:51:49 +02:00
1 Li 0.627444 0.000000
2 F -0.627444 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
updated data
2019-04-09 14:51:49 +02:00
1 Li 0.627444 0.000000
2 F -0.627444 0.000000
Electronic spatial extent (au): <R**2>= 30.6409
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= -6.4620 Tot= 6.4620
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= -7.1108 YY= -7.1108 ZZ= -0.5697
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= -2.1804 YY= -2.1804 ZZ= 4.3607
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= -12.0607 XYY= 0.0000
XXY= 0.0000 XXZ= -1.3255 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.3255 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= -6.9424 YYYY= -6.9424 ZZZZ= -6.7808 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= -2.3141 XXZZ= -3.6185 YYZZ= -3.6185
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= 9.137774610674D+00 E-N=-2.763748410037D+02 KE= 1.069101595534D+02
Symmetry A1 KE= 9.549407758202D+01
Symmetry A2 KE= 7.360747384959D-53
Symmetry B1 KE= 5.708040985674D+00
Symmetry B2 KE= 5.708040985674D+00
Mixed core
2019-04-01 12:09:35 +02:00
Orbital energies and kinetic energies (alpha):
1 2
updated data
2019-04-09 14:51:49 +02:00
1 O -26.114094 37.250292
2 O -2.445316 3.593839
3 O -1.373151 3.894848
4 O -0.489834 3.008060
5 O -0.464715 2.854020
6 O -0.464715 2.854020
7 V -0.004123 0.095724
8 V 0.049660 0.101500
9 V 0.049660 0.101500
10 V 0.086500 0.128625
11 V 0.141683 0.349515
12 V 0.192175 0.406085
13 V 0.192175 0.406085
14 V 0.291538 0.598650
15 V 0.365522 0.433923
16 V 0.365522 0.433923
17 V 0.438343 0.759025
18 V 0.438343 0.759025
19 V 0.536681 1.013275
20 V 1.663568 4.882915
21 V 1.794235 4.825516
22 V 1.794235 4.825516
23 V 2.602463 5.836602
24 V 3.955373 7.556073
25 V 4.158954 5.761298
26 V 4.158954 5.761298
27 V 4.161738 5.745859
28 V 4.161738 5.745859
29 V 4.332679 8.090381
30 V 5.605652 8.200543
31 V 5.605652 8.200543
32 V 5.677443 8.280499
Total kinetic energy from orbitals= 1.069101595534D+02
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 F(19) 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 F(19) 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 11:27:55 2019, MaxMem= 33554432 cpu: 0.1
Mixed core
2019-04-01 12:09:35 +02:00
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
updated data
2019-04-09 14:51:49 +02:00
1\1\GINC-COMPUTE-3-3\SP\ROCCSD(T)-RW\Gen\F1Li1\LOOS\09-Apr-2019\0\\#p
ROCCSD(T,Window=(2,0)) GEN pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565
\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.946392\MP2=-107.182351\M
P3=-107.1816579\PUHF=-106.946392\PMP2-0=-107.182351\MP4SDQ=-107.188160
8\CCSD=-107.1871926\CCSD(T)=-107.1899462\RMSD=1.636e-09\PG=C*V [C*(Li1
F1)]\\@
Mixed core
2019-04-01 12:09:35 +02:00
updated data
2019-04-09 14:51:49 +02:00
ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS
TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD
BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE,
UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN
Job cpu time: 0 days 0 hours 0 minutes 12.9 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Apr 9 11:27:55 2019.
Reference in New Issue Copy Permalink