loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
e942c1c272
srDFT_G2/Ref/Molecules/g09/F2.out

1241 lines
70 KiB
Plaintext
Raw Blame History

Entering Gaussian System, Link 0=g09
Input=F2.inp
Output=F2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39896.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39897.
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
25-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:54:41 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
F
F 1 FF
Variables:
FF 1.38793
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= 19 19
AtmWgt= 18.9984033 18.9984033
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.6288670 2.6288670
AtZNuc= 9.0000000 9.0000000
Leave Link 101 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 9 0 0.000000 0.000000 0.000000
2 9 0 0.000000 0.000000 1.387925
---------------------------------------------------------------------
Stoichiometry F2
Framework group D*H[C*(F.F)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 9 0 0.000000 0.000000 0.693963
2 9 0 0.000000 0.000000 -0.693963
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 27.6183676 27.6183676
Leave Link 202 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 44 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.311399203773
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
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.311399203773
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
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.311399203773
0.3897000000D+00 0.1000000000D+01
Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.311399203773
0.2267000000D+02 0.6483402149D-01
0.4977000000D+01 0.3405353598D+00
0.1347000000D+01 0.7346464068D+00
Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.311399203773
0.3471000000D+00 0.1000000000D+01
Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.311399203773
0.1640000000D+01 0.1000000000D+01
Atom F2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.311399203773
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
Atom F2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.311399203773
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
Atom F2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.311399203773
0.3897000000D+00 0.1000000000D+01
Atom F2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.311399203773
0.2267000000D+02 0.6483402149D-01
0.4977000000D+01 0.3405353598D+00
0.1347000000D+01 0.7346464068D+00
Atom F2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.311399203773
0.3471000000D+00 0.1000000000D+01
Atom F2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.311399203773
0.1640000000D+01 0.1000000000D+01
There are 8 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 8 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
There are 7 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 7 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
28 basis functions, 66 primitive gaussians, 30 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 30.8830445249 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Mar 25 23:54:41 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 28 RedAO= T EigKep= 8.41D-02 NBF= 7 1 3 3 1 7 3 3
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3
Leave Link 302 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -198.638100863033
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG)
(SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
(PIG) (PIG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=941641.
IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269
LenX= 33507269 LenY= 33505928
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -198.671844302704
DIIS: error= 7.05D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -198.671844302704 IErMin= 1 ErrMin= 7.05D-02
ErrMax= 7.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-02 BMatP= 5.74D-02
IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.766 Goal= None Shift= 0.000
GapD= 0.766 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.67D-03 MaxDP=1.75D-02 OVMax= 1.78D-02
Cycle 2 Pass 1 IDiag 1:
E= -198.687053982500 Delta-E= -0.015209679796 Rises=F Damp=F
DIIS: error= 7.36D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -198.687053982500 IErMin= 2 ErrMin= 7.36D-03
ErrMax= 7.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-04 BMatP= 5.74D-02
IDIUse=3 WtCom= 9.26D-01 WtEn= 7.36D-02
Coeff-Com: -0.105D-01 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.968D-02 0.101D+01
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=5.75D-04 MaxDP=5.57D-03 DE=-1.52D-02 OVMax= 5.69D-03
Cycle 3 Pass 1 IDiag 1:
E= -198.687561693352 Delta-E= -0.000507710851 Rises=F Damp=F
DIIS: error= 1.29D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -198.687561693352 IErMin= 3 ErrMin= 1.29D-03
ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-05 BMatP= 7.61D-04
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02
Coeff-Com: -0.174D-01 0.770D-01 0.940D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.172D-01 0.760D-01 0.941D+00
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=1.65D-04 MaxDP=1.27D-03 DE=-5.08D-04 OVMax= 1.10D-03
Cycle 4 Pass 1 IDiag 1:
E= -198.687593330201 Delta-E= -0.000031636849 Rises=F Damp=F
DIIS: error= 4.99D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -198.687593330201 IErMin= 4 ErrMin= 4.99D-04
ErrMax= 4.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-06 BMatP= 4.92D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03
Coeff-Com: 0.323D-04-0.348D-01 0.698D-01 0.965D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.321D-04-0.346D-01 0.694D-01 0.965D+00
Gap= 0.774 Goal= None Shift= 0.000
RMSDP=3.27D-05 MaxDP=3.34D-04 DE=-3.16D-05 OVMax= 3.61D-04
Cycle 5 Pass 1 IDiag 1:
E= -198.687594939566 Delta-E= -0.000001609366 Rises=F Damp=F
DIIS: error= 4.12D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -198.687594939566 IErMin= 5 ErrMin= 4.12D-05
ErrMax= 4.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-08 BMatP= 2.29D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.433D-03-0.598D-02-0.207D-01 0.779D-01 0.948D+00
Coeff: 0.433D-03-0.598D-02-0.207D-01 0.779D-01 0.948D+00
Gap= 0.774 Goal= None Shift= 0.000
RMSDP=5.28D-06 MaxDP=4.26D-05 DE=-1.61D-06 OVMax= 3.50D-05
Cycle 6 Pass 1 IDiag 1:
E= -198.687594973512 Delta-E= -0.000000033946 Rises=F Damp=F
DIIS: error= 5.13D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -198.687594973512 IErMin= 6 ErrMin= 5.13D-06
ErrMax= 5.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-10 BMatP= 4.27D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.874D-04 0.154D-02 0.551D-02-0.293D-01-0.243D+00 0.127D+01
Coeff: -0.874D-04 0.154D-02 0.551D-02-0.293D-01-0.243D+00 0.127D+01
Gap= 0.774 Goal= None Shift= 0.000
RMSDP=8.22D-07 MaxDP=5.91D-06 DE=-3.39D-08 OVMax= 9.91D-06
Cycle 7 Pass 1 IDiag 1:
E= -198.687594974289 Delta-E= -0.000000000777 Rises=F Damp=F
DIIS: error= 4.12D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -198.687594974289 IErMin= 7 ErrMin= 4.12D-07
ErrMax= 4.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 7.95D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.249D-04-0.479D-03-0.137D-02 0.895D-02 0.639D-01-0.378D+00
Coeff-Com: 0.131D+01
Coeff: 0.249D-04-0.479D-03-0.137D-02 0.895D-02 0.639D-01-0.378D+00
Coeff: 0.131D+01
Gap= 0.774 Goal= None Shift= 0.000
RMSDP=7.73D-08 MaxDP=6.46D-07 DE=-7.77D-10 OVMax= 1.17D-06
Cycle 8 Pass 1 IDiag 1:
E= -198.687594974297 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 5.02D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -198.687594974297 IErMin= 8 ErrMin= 5.02D-08
ErrMax= 5.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-14 BMatP= 7.08D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.409D-05 0.781D-04 0.228D-03-0.145D-02-0.107D-01 0.634D-01
Coeff-Com: -0.267D+00 0.122D+01
Coeff: -0.409D-05 0.781D-04 0.228D-03-0.145D-02-0.107D-01 0.634D-01
Coeff: -0.267D+00 0.122D+01
Gap= 0.774 Goal= None Shift= 0.000
RMSDP=6.12D-09 MaxDP=4.17D-08 DE=-7.30D-12 OVMax= 1.21D-07
SCF Done: E(ROHF) = -198.687594974 A.U. after 8 cycles
NFock= 8 Conv=0.61D-08 -V/T= 2.0004
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.986024945361D+02 PE=-5.380889577361D+02 EE= 1.099158237008D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 5.57D-05
Largest core mixing into a valence orbital is 3.12D-05
Largest valence mixing into a core orbital is 5.57D-05
Largest core mixing into a valence orbital is 3.12D-05
Range of M.O.s used for correlation: 3 28
NBasis= 28 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19
Singles contribution to E2= -0.2703075662D-15
Leave Link 801 at Mon Mar 25 23:54:42 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 33372616
LASXX= 6117 LTotXX= 6117 LenRXX= 13659
LTotAB= 7542 MaxLAS= 51324 LenRXY= 0
NonZer= 19776 LenScr= 720896 LnRSAI= 51324
LnScr1= 720896 LExtra= 0 Total= 1506775
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 7 LenV= 33372616
LASXX= 6117 LTotXX= 6117 LenRXX= 10204
LTotAB= 4087 MaxLAS= 51324 LenRXY= 0
NonZer= 16321 LenScr= 720896 LnRSAI= 51324
LnScr1= 720896 LExtra= 0 Total= 1503320
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1059276295D-01 E2= -0.5053537485D-01
alpha-beta T2 = 0.6907793047D-01 E2= -0.2902182323D+00
beta-beta T2 = 0.1059276295D-01 E2= -0.5053537485D-01
ANorm= 0.1044156816D+01
E2 = -0.3912889820D+00 EUMP2 = -0.19907888395630D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.19868759497D+03 E(PMP2)= -0.19907888396D+03
Leave Link 804 at Mon Mar 25 23:54:43 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.84380142D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 5.5536941D-02 conv= 1.00D-05.
RLE energy= -0.3851468765
E3= -0.21979578D-02 EROMP3= -0.19908108191D+03
E4(SDQ)= -0.66637276D-02 ROMP4(SDQ)= -0.19908774564D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.38504893 E(Corr)= -199.07264390
NORM(A)= 0.10419097D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.8552718D-01 conv= 1.00D-05.
RLE energy= -0.3856299009
DE(Corr)= -0.38701816 E(CORR)= -199.07461314 Delta=-1.97D-03
NORM(A)= 0.10420768D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.9845974D-01 conv= 1.00D-05.
RLE energy= -0.3912176547
DE(Corr)= -0.38966458 E(CORR)= -199.07725955 Delta=-2.65D-03
NORM(A)= 0.10444379D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.1577000D-01 conv= 1.00D-05.
RLE energy= -0.4002639621
DE(Corr)= -0.39246663 E(CORR)= -199.08006160 Delta=-2.80D-03
NORM(A)= 0.10512356D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.0004865D-02 conv= 1.00D-05.
RLE energy= -0.3995026376
DE(Corr)= -0.40043285 E(CORR)= -199.08802783 Delta=-7.97D-03
NORM(A)= 0.10506476D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.4261496D-02 conv= 1.00D-05.
RLE energy= -0.3999791277
DE(Corr)= -0.39951317 E(CORR)= -199.08710814 Delta= 9.20D-04
NORM(A)= 0.10511488D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.5743971D-03 conv= 1.00D-05.
RLE energy= -0.3999904534
DE(Corr)= -0.39999301 E(CORR)= -199.08758798 Delta=-4.80D-04
NORM(A)= 0.10511639D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.9476298D-04 conv= 1.00D-05.
RLE energy= -0.3999922775
DE(Corr)= -0.39999283 E(CORR)= -199.08758781 Delta= 1.77D-07
NORM(A)= 0.10511627D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.5187883D-04 conv= 1.00D-05.
RLE energy= -0.3999923921
DE(Corr)= -0.39999234 E(CORR)= -199.08758732 Delta= 4.90D-07
NORM(A)= 0.10511630D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.5623070D-05 conv= 1.00D-05.
RLE energy= -0.3999928627
DE(Corr)= -0.39999243 E(CORR)= -199.08758741 Delta=-9.09D-08
NORM(A)= 0.10511632D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.1661630D-05 conv= 1.00D-05.
RLE energy= -0.3999928686
DE(Corr)= -0.39999276 E(CORR)= -199.08758774 Delta=-3.32D-07
NORM(A)= 0.10511633D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.1125023D-06 conv= 1.00D-05.
RLE energy= -0.3999927792
DE(Corr)= -0.39999278 E(CORR)= -199.08758775 Delta=-1.48D-08
NORM(A)= 0.10511632D+01
CI/CC converged in 12 iterations to DelEn=-1.48D-08 Conv= 1.00D-07 ErrA1= 2.11D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 7 7 10 10 -0.174750D+00
Largest amplitude= 1.75D-01
Time for triples= 5.97 seconds.
T4(CCSD)= -0.89344109D-02
T5(CCSD)= 0.46915749D-03
CCSD(T)= -0.19909605301D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:55:09 2019, MaxMem= 33554432 cpu: 11.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG)
(PIG)
Virtual (SGU) (PIU) (PIU) (SGU) (PIG) (PIG) (SGG) (SGG)
(SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
(PIG) (PIG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -26.43032 -26.43006 -1.78066 -1.49317 -0.81193
Alpha occ. eigenvalues -- -0.81193 -0.75340 -0.65797 -0.65797
Alpha virt. eigenvalues -- 0.11569 1.31296 1.31296 1.34585 1.49659
Alpha virt. eigenvalues -- 1.49659 1.57155 1.83021 2.32718 3.46857
Alpha virt. eigenvalues -- 3.64358 3.64358 3.87016 3.87016 3.93157
Alpha virt. eigenvalues -- 3.93157 4.19383 4.19383 5.06006
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (PIU)--O
Eigenvalues -- -26.43032 -26.43006 -1.78066 -1.49317 -0.81193
1 1 F 1S 0.70506 0.70512 -0.15806 -0.16950 0.00000
2 2S 0.00996 0.01032 0.34172 0.37582 0.00000
3 3S -0.00150 -0.00297 0.35072 0.43313 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47110
6 4PZ -0.00079 -0.00059 -0.07190 0.06226 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.30003
9 5PZ 0.00025 0.00125 -0.03332 0.02079 0.00000
10 6D 0 -0.00025 -0.00039 0.01258 -0.00392 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01199
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.70506 -0.70512 -0.15806 0.16950 0.00000
16 2S 0.00996 -0.01032 0.34172 -0.37582 0.00000
17 3S -0.00150 0.00297 0.35072 -0.43313 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.47110
20 4PZ 0.00079 -0.00059 0.07190 0.06226 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.30003
23 5PZ -0.00025 0.00125 0.03332 0.02079 0.00000
24 6D 0 -0.00025 0.00039 0.01258 0.00392 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01199
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (SGG)--O (PIG)--O (PIG)--O (SGU)--V
Eigenvalues -- -0.81193 -0.75340 -0.65797 -0.65797 0.11569
1 1 F 1S 0.00000 -0.03668 0.00000 0.00000 0.05242
2 2S 0.00000 0.09173 0.00000 0.00000 -0.11986
3 3S 0.00000 0.14745 0.00000 0.00000 -0.30464
4 4PX 0.47110 0.00000 0.51610 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.51610 0.00000
6 4PZ 0.00000 0.44624 0.00000 0.00000 0.50395
7 5PX 0.30003 0.00000 0.34805 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.34805 0.00000
9 5PZ 0.00000 0.29107 0.00000 0.00000 0.57862
10 6D 0 0.00000 -0.02665 0.00000 0.00000 0.01054
11 6D+1 -0.01199 0.00000 -0.00038 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 -0.00038 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00000 -0.03668 0.00000 0.00000 -0.05242
16 2S 0.00000 0.09173 0.00000 0.00000 0.11986
17 3S 0.00000 0.14745 0.00000 0.00000 0.30464
18 4PX 0.47110 0.00000 -0.51610 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 -0.51610 0.00000
20 4PZ 0.00000 -0.44624 0.00000 0.00000 0.50395
21 5PX 0.30003 0.00000 -0.34805 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 -0.34805 0.00000
23 5PZ 0.00000 -0.29107 0.00000 0.00000 0.57862
24 6D 0 0.00000 -0.02665 0.00000 0.00000 -0.01054
25 6D+1 0.01199 0.00000 -0.00038 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.00038 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(PIU)--V (PIU)--V (SGU)--V (PIG)--V (PIG)--V
Eigenvalues -- 1.31296 1.31296 1.34585 1.49659 1.49659
1 1 F 1S 0.00000 0.00000 0.04231 0.00000 0.00000
2 2S 0.00000 0.00000 -0.22693 0.00000 0.00000
3 3S 0.00000 0.00000 -0.26667 0.00000 0.00000
4 4PX 0.00000 0.65770 0.00000 0.00000 -0.63617
5 4PY 0.65770 0.00000 0.00000 -0.63617 0.00000
6 4PZ 0.00000 0.00000 -0.61154 0.00000 0.00000
7 5PX 0.00000 -0.64274 0.00000 0.00000 0.91125
8 5PY -0.64274 0.00000 0.00000 0.91125 0.00000
9 5PZ 0.00000 0.00000 1.12838 0.00000 0.00000
10 6D 0 0.00000 0.00000 -0.00799 0.00000 0.00000
11 6D+1 0.00000 0.01241 0.00000 0.00000 0.03150
12 6D-1 0.01241 0.00000 0.00000 0.03150 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00000 0.00000 -0.04231 0.00000 0.00000
16 2S 0.00000 0.00000 0.22693 0.00000 0.00000
17 3S 0.00000 0.00000 0.26667 0.00000 0.00000
18 4PX 0.00000 0.65770 0.00000 0.00000 0.63617
19 4PY 0.65770 0.00000 0.00000 0.63617 0.00000
20 4PZ 0.00000 0.00000 -0.61154 0.00000 0.00000
21 5PX 0.00000 -0.64274 0.00000 0.00000 -0.91125
22 5PY -0.64274 0.00000 0.00000 -0.91125 0.00000
23 5PZ 0.00000 0.00000 1.12838 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00799 0.00000 0.00000
25 6D+1 0.00000 -0.01241 0.00000 0.00000 0.03150
26 6D-1 -0.01241 0.00000 0.00000 0.03150 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(SGG)--V (SGG)--V (SGU)--V (SGG)--V (PIU)--V
Eigenvalues -- 1.57155 1.83021 2.32718 3.46857 3.64358
1 1 F 1S 0.03621 -0.05651 0.01194 0.01082 0.00000
2 2S -0.63154 0.90590 -1.23536 -0.04051 0.00000
3 3S 0.71506 -0.69164 1.89602 -0.01868 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.02329
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ -0.54735 -0.44751 0.14999 0.13193 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.06904
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.60304 0.38037 -0.94145 -0.05071 0.00000
10 6D 0 0.04441 0.07731 -0.10115 0.67037 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.69628
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.03621 -0.05651 -0.01194 0.01082 0.00000
16 2S -0.63154 0.90590 1.23536 -0.04051 0.00000
17 3S 0.71506 -0.69164 -1.89602 -0.01868 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 -0.02329
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.54735 0.44751 0.14999 -0.13193 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.06904
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ -0.60304 -0.38037 -0.94145 0.05071 0.00000
24 6D 0 0.04441 0.07731 0.10115 0.67037 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.69628
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (DLTG)-- (DLTG)-- (DLTU)-- (DLTU)--
Eigenvalues -- 3.64358 3.87016 3.87016 3.93157 3.93157
1 1 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY -0.02329 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.06904 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.69628 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.70586 0.00000 0.70837 0.00000
14 6D-2 0.00000 0.00000 0.70586 0.00000 0.70837
15 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000
16 2S 0.00000 0.00000 0.00000 0.00000 0.00000
17 3S 0.00000 0.00000 0.00000 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.02329 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.06904 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 -0.69628 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.70586 0.00000 -0.70837 0.00000
28 6D-2 0.00000 0.00000 0.70586 0.00000 -0.70837
26 27 28
(PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 4.19383 4.19383 5.06006
1 1 F 1S 0.00000 0.00000 -0.02331
2 2S 0.00000 0.00000 -0.47230
3 3S 0.00000 0.00000 0.99057
4 4PX 0.06279 0.00000 0.00000
5 4PY 0.00000 0.06279 0.00000
6 4PZ 0.00000 0.00000 0.05484
7 5PX -0.14596 0.00000 0.00000
8 5PY 0.00000 -0.14596 0.00000
9 5PZ 0.00000 0.00000 -0.70595
10 6D 0 0.00000 0.00000 0.79450
11 6D+1 0.72399 0.00000 0.00000
12 6D-1 0.00000 0.72399 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000
15 2 F 1S 0.00000 0.00000 0.02331
16 2S 0.00000 0.00000 0.47230
17 3S 0.00000 0.00000 -0.99057
18 4PX -0.06279 0.00000 0.00000
19 4PY 0.00000 -0.06279 0.00000
20 4PZ 0.00000 0.00000 0.05484
21 5PX 0.14596 0.00000 0.00000
22 5PY 0.00000 0.14596 0.00000
23 5PZ 0.00000 0.00000 -0.70595
24 6D 0 0.00000 0.00000 -0.79450
25 6D+1 0.72399 0.00000 0.00000
26 6D-1 0.00000 0.72399 0.00000
27 6D+2 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04936
2 2S -0.10678 0.26663
3 3S -0.13741 0.29611 0.33236
4 4PX 0.00000 0.00000 0.00000 0.48829
5 4PY 0.00000 0.00000 0.00000 0.00000 0.48829
6 4PZ -0.01653 0.03975 0.06755 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.32097 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32097
9 5PZ -0.00787 0.02314 0.04023 0.00000 0.00000
10 6D 0 -0.00079 0.00037 -0.00122 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.00585 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00585
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S -0.00248 0.00607 0.01361 0.00000 0.00000
16 2S 0.00607 -0.01606 -0.02940 0.00000 0.00000
17 3S 0.01361 -0.02940 -0.04287 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 -0.04441 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.04441
20 4PZ -0.00541 0.00704 -0.01361 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.03828 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.03828
23 5PZ 0.00259 -0.00749 -0.02223 0.00000 0.00000
24 6D 0 -0.00158 0.00333 0.00218 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00545 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00545
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.20818
7 5PX 0.00000 0.21116
8 5PY 0.00000 0.00000 0.21116
9 5PZ 0.13358 0.00000 0.00000 0.08626
10 6D 0 -0.01304 0.00000 0.00000 -0.00826 0.00088
11 6D+1 0.00000 -0.00373 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00373 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00541 0.00000 0.00000 -0.00259 -0.00158
16 2S -0.00704 0.00000 0.00000 0.00749 0.00333
17 3S 0.01361 0.00000 0.00000 0.02223 0.00218
18 4PX 0.00000 -0.03828 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.03828 0.00000 0.00000
20 4PZ -0.20043 0.00000 0.00000 -0.13099 0.01255
21 5PX 0.00000 -0.03112 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.03112 0.00000 0.00000
23 5PZ -0.13099 0.00000 0.00000 -0.08540 0.00809
24 6D 0 -0.01255 0.00000 0.00000 -0.00809 0.00085
25 6D+1 0.00000 0.00347 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00347 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00014
12 6D-1 0.00000 0.00014
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04936
16 2S 0.00000 0.00000 0.00000 0.00000 -0.10678
17 3S 0.00000 0.00000 0.00000 0.00000 -0.13741
18 4PX -0.00545 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.00545 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.01653
21 5PX -0.00347 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.00347 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00787
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00079
25 6D+1 -0.00014 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00014 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.26663
17 3S 0.29611 0.33236
18 4PX 0.00000 0.00000 0.48829
19 4PY 0.00000 0.00000 0.00000 0.48829
20 4PZ -0.03975 -0.06755 0.00000 0.00000 0.20818
21 5PX 0.00000 0.00000 0.32097 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.32097 0.00000
23 5PZ -0.02314 -0.04023 0.00000 0.00000 0.13358
24 6D 0 0.00037 -0.00122 0.00000 0.00000 0.01304
25 6D+1 0.00000 0.00000 0.00585 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00585 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.21116
22 5PY 0.00000 0.21116
23 5PZ 0.00000 0.00000 0.08626
24 6D 0 0.00000 0.00000 0.00826 0.00088
25 6D+1 0.00373 0.00000 0.00000 0.00000 0.00014
26 6D-1 0.00000 0.00373 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00014
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04936
2 2S -0.10678 0.26663
3 3S -0.13741 0.29611 0.33236
4 4PX 0.00000 0.00000 0.00000 0.48829
5 4PY 0.00000 0.00000 0.00000 0.00000 0.48829
6 4PZ -0.01653 0.03975 0.06755 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.32097 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32097
9 5PZ -0.00787 0.02314 0.04023 0.00000 0.00000
10 6D 0 -0.00079 0.00037 -0.00122 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.00585 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00585
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S -0.00248 0.00607 0.01361 0.00000 0.00000
16 2S 0.00607 -0.01606 -0.02940 0.00000 0.00000
17 3S 0.01361 -0.02940 -0.04287 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 -0.04441 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.04441
20 4PZ -0.00541 0.00704 -0.01361 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.03828 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.03828
23 5PZ 0.00259 -0.00749 -0.02223 0.00000 0.00000
24 6D 0 -0.00158 0.00333 0.00218 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00545 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00545
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.20818
7 5PX 0.00000 0.21116
8 5PY 0.00000 0.00000 0.21116
9 5PZ 0.13358 0.00000 0.00000 0.08626
10 6D 0 -0.01304 0.00000 0.00000 -0.00826 0.00088
11 6D+1 0.00000 -0.00373 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00373 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00541 0.00000 0.00000 -0.00259 -0.00158
16 2S -0.00704 0.00000 0.00000 0.00749 0.00333
17 3S 0.01361 0.00000 0.00000 0.02223 0.00218
18 4PX 0.00000 -0.03828 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.03828 0.00000 0.00000
20 4PZ -0.20043 0.00000 0.00000 -0.13099 0.01255
21 5PX 0.00000 -0.03112 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.03112 0.00000 0.00000
23 5PZ -0.13099 0.00000 0.00000 -0.08540 0.00809
24 6D 0 -0.01255 0.00000 0.00000 -0.00809 0.00085
25 6D+1 0.00000 0.00347 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00347 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00014
12 6D-1 0.00000 0.00014
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00000 0.00000 0.00000 0.00000 1.04936
16 2S 0.00000 0.00000 0.00000 0.00000 -0.10678
17 3S 0.00000 0.00000 0.00000 0.00000 -0.13741
18 4PX -0.00545 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 -0.00545 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.01653
21 5PX -0.00347 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 -0.00347 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00787
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00079
25 6D+1 -0.00014 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00014 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.26663
17 3S 0.29611 0.33236
18 4PX 0.00000 0.00000 0.48829
19 4PY 0.00000 0.00000 0.00000 0.48829
20 4PZ -0.03975 -0.06755 0.00000 0.00000 0.20818
21 5PX 0.00000 0.00000 0.32097 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.32097 0.00000
23 5PZ -0.02314 -0.04023 0.00000 0.00000 0.13358
24 6D 0 0.00037 -0.00122 0.00000 0.00000 0.01304
25 6D+1 0.00000 0.00000 0.00585 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00585 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.21116
22 5PY 0.00000 0.21116
23 5PZ 0.00000 0.00000 0.08626
24 6D 0 0.00000 0.00000 0.00826 0.00088
25 6D+1 0.00373 0.00000 0.00000 0.00000 0.00014
26 6D-1 0.00000 0.00373 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00014
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 F 1S 2.09871
2 2S -0.04941 0.53326
3 3S -0.05085 0.46756 0.66472
4 4PX 0.00000 0.00000 0.00000 0.97659
5 4PY 0.00000 0.00000 0.00000 0.00000 0.97659
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31478 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31478
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00000 0.00000 0.00038 0.00000 0.00000
16 2S 0.00000 -0.00041 -0.00602 0.00000 0.00000
17 3S 0.00038 -0.00602 -0.02244 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 -0.00048 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.00048
20 4PZ -0.00001 0.00035 -0.00286 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.00543 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.00543
23 5PZ 0.00026 -0.00422 -0.02050 0.00000 0.00000
24 6D 0 0.00000 0.00024 0.00034 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00015 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00015
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.41636
7 5PX 0.00000 0.42232
8 5PY 0.00000 0.00000 0.42232
9 5PZ 0.13100 0.00000 0.00000 0.17253
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00177
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 F 1S -0.00001 0.00000 0.00000 0.00026 0.00000
16 2S 0.00035 0.00000 0.00000 -0.00422 0.00024
17 3S -0.00286 0.00000 0.00000 -0.02050 0.00034
18 4PX 0.00000 -0.00543 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.00543 0.00000 0.00000
20 4PZ 0.01853 0.00000 0.00000 0.05307 0.00166
21 5PX 0.00000 -0.01886 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.01886 0.00000 0.00000
23 5PZ 0.05307 0.00000 0.00000 0.07183 0.00149
24 6D 0 0.00166 0.00000 0.00000 0.00149 0.00017
25 6D+1 0.00000 0.00057 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00057 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00029
12 6D-1 0.00000 0.00029
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.09871
16 2S 0.00000 0.00000 0.00000 0.00000 -0.04941
17 3S 0.00000 0.00000 0.00000 0.00000 -0.05085
18 4PX 0.00015 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00015 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00057 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00057 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.53326
17 3S 0.46756 0.66472
18 4PX 0.00000 0.00000 0.97659
19 4PY 0.00000 0.00000 0.00000 0.97659
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.41636
21 5PX 0.00000 0.00000 0.31478 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.31478 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.13100
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.42232
22 5PY 0.00000 0.42232
23 5PZ 0.00000 0.00000 0.17253
24 6D 0 0.00000 0.00000 0.00000 0.00177
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00029
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00029
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 1.99909 0.99954 0.99954 0.00000
2 2S 0.94136 0.47068 0.47068 0.00000
3 3S 1.03033 0.51516 0.51516 0.00000
4 4PX 1.28560 0.64280 0.64280 0.00000
5 4PY 1.28560 0.64280 0.64280 0.00000
6 4PZ 0.61811 0.30906 0.30906 0.00000
7 5PX 0.71338 0.35669 0.35669 0.00000
8 5PY 0.71338 0.35669 0.35669 0.00000
9 5PZ 0.40544 0.20272 0.20272 0.00000
10 6D 0 0.00567 0.00284 0.00284 0.00000
11 6D+1 0.00102 0.00051 0.00051 0.00000
12 6D-1 0.00102 0.00051 0.00051 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 F 1S 1.99909 0.99954 0.99954 0.00000
16 2S 0.94136 0.47068 0.47068 0.00000
17 3S 1.03033 0.51516 0.51516 0.00000
18 4PX 1.28560 0.64280 0.64280 0.00000
19 4PY 1.28560 0.64280 0.64280 0.00000
20 4PZ 0.61811 0.30906 0.30906 0.00000
21 5PX 0.71338 0.35669 0.35669 0.00000
22 5PY 0.71338 0.35669 0.35669 0.00000
23 5PZ 0.40544 0.20272 0.20272 0.00000
24 6D 0 0.00567 0.00284 0.00284 0.00000
25 6D+1 0.00102 0.00051 0.00051 0.00000
26 6D-1 0.00102 0.00051 0.00051 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 F 8.941432 0.058568
2 F 0.058568 8.941432
Atomic-Atomic Spin Densities.
1 2
1 F 0.000000 0.000000
2 F 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 F 0.000000 0.000000
2 F 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 F 0.000000 0.000000
2 F 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 51.3896
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.3475 YY= -9.3475 ZZ= -8.7892
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1861 YY= -0.1861 ZZ= 0.3722
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -4.9290 YYYY= -4.9290 ZZZZ= -27.9153 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.6430 XXZZ= -6.1274 YYZZ= -6.1274
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.088304452486D+01 E-N=-5.380889578920D+02 KE= 1.986024945361D+02
Symmetry AG KE= 8.814814746713D+01
Symmetry B1G KE= 2.370562085780D-35
Symmetry B2G KE= 7.364857832530D+00
Symmetry B3G KE= 7.364857832530D+00
Symmetry AU KE= 4.536761601291D-35
Symmetry B1U KE= 8.335794405753D+01
Symmetry B2U KE= 6.183343673183D+00
Symmetry B3U KE= 6.183343673183D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -26.430318 37.256054
2 (SGU)--O -26.430060 37.257764
3 (SGG)--O -1.780662 3.686053
4 (SGU)--O -1.493170 4.421208
5 (PIU)--O -0.811928 3.091672
6 (PIU)--O -0.811928 3.091672
7 (SGG)--O -0.753402 3.131967
8 (PIG)--O -0.657970 3.682429
9 (PIG)--O -0.657970 3.682429
10 (SGU)--V 0.115687 4.151279
11 (PIU)--V 1.312964 4.511268
12 (PIU)--V 1.312964 4.511268
13 (SGU)--V 1.345851 4.461820
14 (PIG)--V 1.496585 4.280540
15 (PIG)--V 1.496585 4.280540
16 (SGG)--V 1.571554 4.774177
17 (SGG)--V 1.830208 5.722312
18 (SGU)--V 2.327185 5.068747
19 (SGG)--V 3.468569 5.454530
20 (PIU)--V 3.643576 5.500007
21 (PIU)--V 3.643576 5.500007
22 (DLTG)--V 3.870157 5.707276
23 (DLTG)--V 3.870157 5.707276
24 (DLTU)--V 3.931570 5.772957
25 (DLTU)--V 3.931570 5.772957
26 (PIG)--V 4.193826 6.097452
27 (PIG)--V 4.193826 6.097452
28 (SGU)--V 5.060059 7.084221
Total kinetic energy from orbitals= 1.986024945361D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 F(19) 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 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
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.
Leave Link 601 at Mon Mar 25 23:55:09 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F2\LOOS\25-Mar-2019\0\\#
p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\F,1,1.38792514\\Versio
n=ES64L-G09RevD.01\State=1-SGG\HF=-198.687595\MP2=-199.078884\MP3=-199
.0810819\PUHF=-198.687595\PMP2-0=-199.078884\MP4SDQ=-199.0877456\CCSD=
-199.0875878\CCSD(T)=-199.096053\RMSD=6.121e-09\PG=D*H [C*(F1.F1)]\\@
SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE:
TO DO IS TO BE -- SOCRATES
TO BE IS TO DO -- SARTRE
OO BE DO BE DO -- SINATRA
Job cpu time: 0 days 0 hours 0 minutes 13.2 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:55:09 2019.
Reference in New Issue View Git Blame Copy Permalink