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srDFT_G2/G09/Small_core/Atoms/vtz/Mg.out
Emmanuel Giner 1ceb42d8bf moved the Large_core data in an other folder
2019-03-27 13:39:18 +01:00

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Entering Gaussian System, Link 0=g09
Input=Mg.inp
Output=Mg.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41746/Gau-2408.inp" -scrdir="/mnt/beegfs/tmpdir/41746/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2409.
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
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 12:50:56 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Mg
NAtoms= 1 NQM= 1 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
IAtWgt= 24
AtmWgt= 23.9850450
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 12.0000000
Leave Link 101 at Wed Mar 27 12:50:56 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 12 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Mg
Framework group OH[O(Mg)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 12 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 12:50:56 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 14 primitive shells out of 62 were deleted.
AO basis set (Overlap normalization):
Atom Mg1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1649000000D+06 0.7284663978D-04
0.2471000000D+05 0.5655130773D-03
0.5628000000D+04 0.2956746840D-02
0.1596000000D+04 0.1227125841D-01
0.5210000000D+03 0.4264479769D-01
0.1880000000D+03 0.1227472434D+00
0.7301000000D+02 0.2741814630D+00
0.2990000000D+02 0.4005758598D+00
0.1254000000D+02 0.2635158449D+00
0.4306000000D+01 0.3470335685D-01
0.7417000000D+00 0.5027751519D-02
Atom Mg1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1596000000D+04 -0.3592771708D-04
0.5210000000D+03 -0.2438981411D-03
0.1880000000D+03 -0.2467083263D-02
0.7301000000D+02 -0.1286847819D-01
0.2990000000D+02 -0.5657331513D-01
0.1254000000D+02 -0.8419644668D-01
0.4306000000D+01 0.1950408446D+00
0.1826000000D+01 0.5662146720D+00
0.7417000000D+00 0.3618685040D+00
Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.5210000000D+03 0.5330378663D-05
0.7301000000D+02 0.2440216066D-03
0.2990000000D+02 0.8853848983D-03
0.1254000000D+02 0.3091029187D-02
0.4306000000D+01 -0.1141639583D-01
0.1826000000D+01 -0.7041727597D-01
0.7417000000D+00 -0.2870483765D+00
0.7612000000D-01 0.1091535994D+01
Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1457000000D+00 0.1000000000D+01
Atom Mg1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.3310000000D-01 0.1000000000D+01
Atom Mg1 Shell 6 P 7 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.3169000000D+03 0.2074665815D-02
0.7486000000D+02 0.1628176910D-01
0.2372000000D+02 0.7384205981D-01
0.8669000000D+01 0.2142052614D+00
0.3363000000D+01 0.3819521783D+00
0.1310000000D+01 0.3978743716D+00
0.4911000000D+00 0.1525000654D+00
Atom Mg1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.2372000000D+02 -0.1083719177D-02
0.8669000000D+01 -0.6019129471D-02
0.3363000000D+01 -0.2024619303D-01
0.1310000000D+01 -0.4432394861D-01
0.4911000000D+00 -0.8205727008D-01
0.2364000000D+00 0.1088480591D+01
Atom Mg1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.8733000000D-01 0.1000000000D+01
Atom Mg1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.3237000000D-01 0.1000000000D+01
Atom Mg1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.1260000000D+00 0.1000000000D+01
Atom Mg1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.2940000000D+00 0.1000000000D+01
Atom Mg1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000
0.2520000000D+00 0.1000000000D+01
There are 11 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 7 symmetry adapted cartesian basis functions of B1U symmetry.
There are 7 symmetry adapted cartesian basis functions of B2U symmetry.
There are 7 symmetry adapted cartesian basis functions of B3U symmetry.
There are 9 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 2 symmetry adapted basis functions of B2G symmetry.
There are 2 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 6 symmetry adapted basis functions of B1U symmetry.
There are 6 symmetry adapted basis functions of B2U symmetry.
There are 6 symmetry adapted basis functions of B3U symmetry.
34 basis functions, 97 primitive gaussians, 39 cartesian basis functions
6 alpha electrons 6 beta electrons
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 12:50:57 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.
NBasis= 34 RedAO= T EigKep= 7.01D-02 NBF= 9 2 2 2 1 6 6 6
NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6
Leave Link 302 at Wed Mar 27 12:50:57 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 12:50:57 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.24D-02 ExpMax= 1.65D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -199.340723743836
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (A2U)
(T1U) (T1U) (T1U) (A1G)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Wed Mar 27 12:50:57 2019, MaxMem= 33554432 cpu: 0.3
(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=2179093.
IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488
LenX= 33477488 LenY= 33475526
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= 595 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -199.598772546479
DIIS: error= 6.13D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -199.598772546479 IErMin= 1 ErrMin= 6.13D-02
ErrMax= 6.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-02 BMatP= 3.50D-02
IDIUse=3 WtCom= 3.87D-01 WtEn= 6.13D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.305 Goal= None Shift= 0.000
GapD= 0.305 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.97D-03 MaxDP=8.24D-02 OVMax= 2.22D-02
Cycle 2 Pass 1 IDiag 1:
E= -199.606006402245 Delta-E= -0.007233855766 Rises=F Damp=T
DIIS: error= 2.94D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -199.606006402245 IErMin= 2 ErrMin= 2.94D-02
ErrMax= 2.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-03 BMatP= 3.50D-02
IDIUse=3 WtCom= 7.06D-01 WtEn= 2.94D-01
Coeff-Com: -0.943D+00 0.194D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.666D+00 0.167D+01
Gap= 0.290 Goal= None Shift= 0.000
RMSDP=2.98D-03 MaxDP=4.08D-02 DE=-7.23D-03 OVMax= 6.64D-03
Cycle 3 Pass 1 IDiag 1:
E= -199.613325189316 Delta-E= -0.007318787071 Rises=F Damp=F
DIIS: error= 9.09D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -199.613325189316 IErMin= 3 ErrMin= 9.09D-04
ErrMax= 9.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-06 BMatP= 8.32D-03
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.09D-03
Coeff-Com: 0.281D+00-0.583D+00 0.130D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.279D+00-0.578D+00 0.130D+01
Gap= 0.290 Goal= None Shift= 0.000
RMSDP=3.04D-04 MaxDP=4.62D-03 DE=-7.32D-03 OVMax= 3.78D-03
Cycle 4 Pass 1 IDiag 1:
E= -199.613347024048 Delta-E= -0.000021834732 Rises=F Damp=F
DIIS: error= 9.57D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -199.613347024048 IErMin= 4 ErrMin= 9.57D-05
ErrMax= 9.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-08 BMatP= 7.83D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.494D-01 0.102D+00-0.258D+00 0.121D+01
Coeff: -0.494D-01 0.102D+00-0.258D+00 0.121D+01
Gap= 0.290 Goal= None Shift= 0.000
RMSDP=4.13D-05 MaxDP=7.55D-04 DE=-2.18D-05 OVMax= 6.74D-04
Cycle 5 Pass 1 IDiag 1:
E= -199.613347397874 Delta-E= -0.000000373827 Rises=F Damp=F
DIIS: error= 1.31D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -199.613347397874 IErMin= 5 ErrMin= 1.31D-05
ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 8.66D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.447D-02-0.923D-02 0.259D-01-0.224D+00 0.120D+01
Coeff: 0.447D-02-0.923D-02 0.259D-01-0.224D+00 0.120D+01
Gap= 0.290 Goal= None Shift= 0.000
RMSDP=7.98D-06 MaxDP=1.66D-04 DE=-3.74D-07 OVMax= 1.10D-04
Cycle 6 Pass 1 IDiag 1:
E= -199.613347405644 Delta-E= -0.000000007770 Rises=F Damp=F
DIIS: error= 1.03D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -199.613347405644 IErMin= 6 ErrMin= 1.03D-06
ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.45D-12 BMatP= 1.24D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.653D-03 0.134D-02-0.372D-02 0.371D-01-0.256D+00 0.122D+01
Coeff: -0.653D-03 0.134D-02-0.372D-02 0.371D-01-0.256D+00 0.122D+01
Gap= 0.290 Goal= None Shift= 0.000
RMSDP=7.40D-07 MaxDP=1.67D-05 DE=-7.77D-09 OVMax= 8.45D-06
Cycle 7 Pass 1 IDiag 1:
E= -199.613347405687 Delta-E= -0.000000000043 Rises=F Damp=F
DIIS: error= 1.75D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -199.613347405687 IErMin= 7 ErrMin= 1.75D-08
ErrMax= 1.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-15 BMatP= 8.45D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.336D-04-0.684D-04 0.174D-03-0.171D-02 0.106D-01-0.471D-01
Coeff-Com: 0.104D+01
Coeff: 0.336D-04-0.684D-04 0.174D-03-0.171D-02 0.106D-01-0.471D-01
Coeff: 0.104D+01
Gap= 0.290 Goal= None Shift= 0.000
RMSDP=6.33D-09 MaxDP=9.44D-08 DE=-4.26D-11 OVMax= 1.01D-07
SCF Done: E(ROHF) = -199.613347406 A.U. after 7 cycles
NFock= 7 Conv=0.63D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.996109435746D+02 PE=-4.790401260785D+02 EE= 7.981583509824D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 12:50:58 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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= 3.24D-02 ExpMax= 1.65D+05 ExpMxC= 1.60D+03 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 2.03D-05
Largest core mixing into a valence orbital is 1.29D-05
Largest valence mixing into a core orbital is 2.03D-05
Largest core mixing into a valence orbital is 1.29D-05
Range of M.O.s used for correlation: 2 34
NBasis= 34 NAE= 6 NBE= 6 NFC= 1 NFV= 0
NROrb= 33 NOA= 5 NOB= 5 NVA= 28 NVB= 28
Singles contribution to E2= -0.6997175416D-17
Leave Link 801 at Wed Mar 27 12:50:59 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 33294467
LASXX= 10145 LTotXX= 10145 LenRXX= 10145
LTotAB= 11809 MaxLAS= 128700 LenRXY= 128700
NonZer= 143055 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 859741
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 5 LenV= 33294467
LASXX= 10145 LTotXX= 10145 LenRXX= 128700
LTotAB= 8436 MaxLAS= 128700 LenRXY= 8436
NonZer= 143055 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 858032
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 5.
(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 = 0.5603422446D-03 E2= -0.2838422310D-02
alpha-beta T2 = 0.2984855633D-01 E2= -0.3612068605D-01
beta-beta T2 = 0.5603422446D-03 E2= -0.2838422310D-02
ANorm= 0.1015366555D+01
E2 = -0.4179753067D-01 EUMP2 = -0.19965514493635D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.19961334741D+03 E(PMP2)= -0.19965514494D+03
Leave Link 804 at Wed Mar 27 12:51:01 2019, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2123824.
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= 595 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= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.68750599D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 7.9030405D-03 conv= 1.00D-05.
RLE energy= -0.0409590855
E3= -0.60194515D-02 EROMP3= -0.19966116439D+03
E4(SDQ)= -0.25229544D-02 ROMP4(SDQ)= -0.19966368734D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.40941922E-01 E(Corr)= -199.65428933
NORM(A)= 0.10143322D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 8.5553133D-02 conv= 1.00D-05.
RLE energy= -0.0415224852
DE(Corr)= -0.46735614E-01 E(CORR)= -199.66008302 Delta=-5.79D-03
NORM(A)= 0.10151251D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 8.0131499D-02 conv= 1.00D-05.
RLE energy= -0.0478908945
DE(Corr)= -0.47010641E-01 E(CORR)= -199.66035805 Delta=-2.75D-04
NORM(A)= 0.10262695D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.3088612D-02 conv= 1.00D-05.
RLE energy= -0.0480511200
DE(Corr)= -0.49881413E-01 E(CORR)= -199.66322882 Delta=-2.87D-03
NORM(A)= 0.10272425D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.9842338D-02 conv= 1.00D-05.
RLE energy= -0.0521145188
DE(Corr)= -0.50090344E-01 E(CORR)= -199.66343775 Delta=-2.09D-04
NORM(A)= 0.10375671D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.0576727D-03 conv= 1.00D-05.
RLE energy= -0.0518225414
DE(Corr)= -0.51960638E-01 E(CORR)= -199.66530804 Delta=-1.87D-03
NORM(A)= 0.10367429D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.4304976D-04 conv= 1.00D-05.
RLE energy= -0.0518317900
DE(Corr)= -0.51829954E-01 E(CORR)= -199.66517736 Delta= 1.31D-04
NORM(A)= 0.10367675D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.8031939D-05 conv= 1.00D-05.
RLE energy= -0.0518359042
DE(Corr)= -0.51833981E-01 E(CORR)= -199.66518139 Delta=-4.03D-06
NORM(A)= 0.10367802D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.4869270D-06 conv= 1.00D-05.
RLE energy= -0.0518358928
DE(Corr)= -0.51835902E-01 E(CORR)= -199.66518331 Delta=-1.92D-06
NORM(A)= 0.10367804D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.6419191D-06 conv= 1.00D-05.
RLE energy= -0.0518358954
DE(Corr)= -0.51835907E-01 E(CORR)= -199.66518331 Delta=-4.79D-09
NORM(A)= 0.10367805D+01
CI/CC converged in 10 iterations to DelEn=-4.79D-09 Conv= 1.00D-07 ErrA1= 1.64D-06 Conv= 1.00D-05
Largest amplitude= 9.05D-02
Time for triples= 39.94 seconds.
T4(CCSD)= -0.90610284D-03
T5(CCSD)= 0.28717439D-04
CCSD(T)= -0.19966606070D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 12:52:49 2019, MaxMem= 33554432 cpu: 44.4
(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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
(T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (?A)
(A2U) (?A) (?A) (?A) (?A) (?A) (EG) (T2G) (T2G)
(EG) (T2G) (A1G)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -49.03178 -3.76770 -2.28208 -2.28208 -2.28208
Alpha occ. eigenvalues -- -0.25305
Alpha virt. eigenvalues -- 0.03666 0.03666 0.03666 0.13875 0.18354
Alpha virt. eigenvalues -- 0.18354 0.18354 0.32214 0.32214 0.32214
Alpha virt. eigenvalues -- 0.32214 0.32214 0.71461 0.71461 0.71461
Alpha virt. eigenvalues -- 0.96744 0.96744 0.96744 0.96744 0.96744
Alpha virt. eigenvalues -- 0.96744 0.96744 0.97020 0.97020 0.97020
Alpha virt. eigenvalues -- 0.97020 0.97020 1.04825
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -49.03178 -3.76770 -2.28208 -2.28208 -2.28208
1 1 Mg 1S 1.00201 -0.25322 0.00000 0.00000 0.00000
2 2S -0.00772 1.02293 0.00000 0.00000 0.00000
3 3S 0.00065 -0.01092 0.00000 0.00000 0.00000
4 4S -0.00084 0.02116 0.00000 0.00000 0.00000
5 5S -0.00020 0.00277 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 1.00031 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 1.00031
8 6PZ 0.00000 0.00000 1.00031 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.00402 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00402
11 7PZ 0.00000 0.00000 -0.00402 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00630 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00630
14 8PZ 0.00000 0.00000 0.00630 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.00157 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.00157
17 9PZ 0.00000 0.00000 -0.00157 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V
Eigenvalues -- -0.25305 0.03666 0.03666 0.03666 0.13875
1 1 Mg 1S 0.04884 0.00000 0.00000 0.00000 -0.04651
2 2S -0.20452 0.00000 0.00000 0.00000 -0.10096
3 3S 0.50130 0.00000 0.00000 0.00000 -1.41480
4 4S 0.25987 0.00000 0.00000 0.00000 -0.49052
5 5S 0.32592 0.00000 0.00000 0.00000 1.97100
6 6PX 0.00000 0.00000 0.00000 -0.09052 0.00000
7 6PY 0.00000 0.00000 -0.09052 0.00000 0.00000
8 6PZ 0.00000 -0.09052 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.12034 0.00000
10 7PY 0.00000 0.00000 0.12034 0.00000 0.00000
11 7PZ 0.00000 0.12034 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.01577 0.00000
13 8PY 0.00000 0.00000 0.01577 0.00000 0.00000
14 8PZ 0.00000 0.01577 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.94201 0.00000
16 9PY 0.00000 0.00000 0.94201 0.00000 0.00000
17 9PZ 0.00000 0.94201 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
Eigenvalues -- 0.18354 0.18354 0.18354 0.32214 0.32214
1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX -0.15653 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.15653 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.15653 0.00000 0.00000
9 7PX -0.10729 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.10729 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.10729 0.00000 0.00000
12 8PX 1.62609 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 1.62609 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 1.62609 0.00000 0.00000
15 9PX -1.25480 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -1.25480 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -1.25480 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 1.09075 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.10403
21 10D+2 0.00000 0.00000 0.00000 0.17073 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.14617 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.14794
26 11D+2 0.00000 0.00000 0.00000 -0.02288 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(T2G)--V (T2G)--V (EG)--V (T1U)--V (T1U)--V
Eigenvalues -- 0.32214 0.32214 0.32214 0.71461 0.71461
1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.29799 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.29799
9 7PX 0.00000 0.00000 0.00000 -1.84677 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -1.84677
12 8PX 0.00000 0.00000 0.00000 1.90759 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 1.90759
15 9PX 0.00000 0.00000 0.00000 -0.70698 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.70698
18 10D 0 0.00000 0.00000 -0.17073 0.00000 0.00000
19 10D+1 1.10403 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 1.09075 0.00000 0.00000
22 10D-2 0.00000 1.10403 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.02288 0.00000 0.00000
24 11D+1 -0.14794 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.14617 0.00000 0.00000
27 11D-2 0.00000 -0.14794 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(T1U)--V V (A2U)--V V V
Eigenvalues -- 0.71461 0.96744 0.96744 0.96744 0.96744
1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.29799 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -1.84677 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 1.90759 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY -0.70698 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.15049 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.92214 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.99513
31 12F+2 0.00000 0.98861 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 1.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.38685 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.09855
26 27 28 29 30
V V V (EG)--V (T2G)--V
Eigenvalues -- 0.96744 0.96744 0.96744 0.97020 0.97020
1 1 Mg 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.98339 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.98507
21 10D+2 0.00000 0.00000 0.00000 0.05747 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 1.46969 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 1.47220
26 11D+2 0.00000 0.00000 0.00000 -0.08589 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.98861 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 -0.38685 0.00000 0.00000
30 12F-1 0.00000 0.09855 0.00000 0.00000 0.00000
31 12F+2 0.15049 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.92214 0.00000 0.00000
34 12F-3 0.00000 0.99513 0.00000 0.00000 0.00000
31 32 33 34
(T2G)--V (EG)--V (T2G)--V (A1G)--V
Eigenvalues -- 0.97020 0.97020 0.97020 1.04825
1 1 Mg 1S 0.00000 0.00000 0.00000 -0.03301
2 2S 0.00000 0.00000 0.00000 1.91401
3 3S 0.00000 0.00000 0.00000 4.43302
4 4S 0.00000 0.00000 0.00000 -3.28931
5 5S 0.00000 0.00000 0.00000 -1.96657
6 6PX 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 -0.05747 0.00000 0.00000
19 10D+1 -0.98507 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.98339 0.00000 0.00000
22 10D-2 0.00000 0.00000 -0.98507 0.00000
23 11D 0 0.00000 0.08589 0.00000 0.00000
24 11D+1 1.47220 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 1.46969 0.00000 0.00000
27 11D-2 0.00000 0.00000 1.47220 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Mg 1S 1.07053
2 2S -0.27675 1.08828
3 3S 0.02790 -0.11370 0.25142
4 4S 0.00650 -0.03150 0.13004 0.06798
5 5S 0.01502 -0.06382 0.16335 0.08475 0.10623
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.00063
7 6PY 0.00000 1.00063
8 6PZ 0.00000 0.00000 1.00063
9 7PX -0.00402 0.00000 0.00000 0.00002
10 7PY 0.00000 -0.00402 0.00000 0.00000 0.00002
11 7PZ 0.00000 0.00000 -0.00402 0.00000 0.00000
12 8PX 0.00630 0.00000 0.00000 -0.00003 0.00000
13 8PY 0.00000 0.00630 0.00000 0.00000 -0.00003
14 8PZ 0.00000 0.00000 0.00630 0.00000 0.00000
15 9PX -0.00157 0.00000 0.00000 0.00001 0.00000
16 9PY 0.00000 -0.00157 0.00000 0.00000 0.00001
17 9PZ 0.00000 0.00000 -0.00157 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00002
12 8PX 0.00000 0.00004
13 8PY 0.00000 0.00000 0.00004
14 8PZ -0.00003 0.00000 0.00000 0.00004
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000
17 9PZ 0.00001 0.00000 0.00000 -0.00001 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00000
17 9PZ 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Mg 1S 1.07053
2 2S -0.27675 1.08828
3 3S 0.02790 -0.11370 0.25142
4 4S 0.00650 -0.03150 0.13004 0.06798
5 5S 0.01502 -0.06382 0.16335 0.08475 0.10623
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.00063
7 6PY 0.00000 1.00063
8 6PZ 0.00000 0.00000 1.00063
9 7PX -0.00402 0.00000 0.00000 0.00002
10 7PY 0.00000 -0.00402 0.00000 0.00000 0.00002
11 7PZ 0.00000 0.00000 -0.00402 0.00000 0.00000
12 8PX 0.00630 0.00000 0.00000 -0.00003 0.00000
13 8PY 0.00000 0.00630 0.00000 0.00000 -0.00003
14 8PZ 0.00000 0.00000 0.00630 0.00000 0.00000
15 9PX -0.00157 0.00000 0.00000 0.00001 0.00000
16 9PY 0.00000 -0.00157 0.00000 0.00000 0.00001
17 9PZ 0.00000 0.00000 -0.00157 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00002
12 8PX 0.00000 0.00004
13 8PY 0.00000 0.00000 0.00004
14 8PZ -0.00003 0.00000 0.00000 0.00004
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000
17 9PZ 0.00001 0.00000 0.00000 -0.00001 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00000
17 9PZ 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Mg 1S 2.14106
2 2S -0.14024 2.17656
3 3S -0.00239 -0.00082 0.50284
4 4S 0.00086 -0.02992 0.20759 0.13596
5 5S 0.00067 -0.02303 0.28677 0.11605 0.21246
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 2.00126
7 6PY 0.00000 2.00126
8 6PZ 0.00000 0.00000 2.00126
9 7PX -0.00244 0.00000 0.00000 0.00003
10 7PY 0.00000 -0.00244 0.00000 0.00000 0.00003
11 7PZ 0.00000 0.00000 -0.00244 0.00000 0.00000
12 8PX 0.00197 0.00000 0.00000 -0.00004 0.00000
13 8PY 0.00000 0.00197 0.00000 0.00000 -0.00004
14 8PZ 0.00000 0.00000 0.00197 0.00000 0.00000
15 9PX -0.00017 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.00017 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.00017 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00003
12 8PX 0.00000 0.00008
13 8PY 0.00000 0.00000 0.00008
14 8PZ -0.00004 0.00000 0.00000 0.00008
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.00001 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00000
17 9PZ 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34
31 12F+2 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Mg 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.98256 0.99128 0.99128 0.00000
3 3S 0.99400 0.49700 0.49700 0.00000
4 4S 0.43054 0.21527 0.21527 0.00000
5 5S 0.59292 0.29646 0.29646 0.00000
6 6PX 2.00062 1.00031 1.00031 0.00000
7 6PY 2.00062 1.00031 1.00031 0.00000
8 6PZ 2.00062 1.00031 1.00031 0.00000
9 7PX -0.00244 -0.00122 -0.00122 0.00000
10 7PY -0.00244 -0.00122 -0.00122 0.00000
11 7PZ -0.00244 -0.00122 -0.00122 0.00000
12 8PX 0.00200 0.00100 0.00100 0.00000
13 8PY 0.00200 0.00100 0.00100 0.00000
14 8PZ 0.00200 0.00100 0.00100 0.00000
15 9PX -0.00017 -0.00009 -0.00009 0.00000
16 9PY -0.00017 -0.00009 -0.00009 0.00000
17 9PZ -0.00017 -0.00009 -0.00009 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 Mg 12.000000
Atomic-Atomic Spin Densities.
1
1 Mg 0.000000
Mulliken charges and spin densities:
1 2
1 Mg 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 Mg 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 29.6022
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= -13.2720 YY= -13.2720 ZZ= -13.2720
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
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= -41.6945 YYYY= -41.6945 ZZZZ= -41.6945 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -13.8982 XXZZ= -13.8982 YYZZ= -13.8982
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-4.790401253337D+02 KE= 1.996109435746D+02
Symmetry AG KE= 1.531071979779D+02
Symmetry B1G KE= 1.186416319546D-60
Symmetry B2G KE= 1.250649612197D-60
Symmetry B3G KE= 1.052658009238D-60
Symmetry AU KE= 2.103764779431D-61
Symmetry B1U KE= 1.550124853223D+01
Symmetry B2U KE= 1.550124853223D+01
Symmetry B3U KE= 1.550124853223D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -49.031780 67.274258
2 (A1G)--O -3.767703 8.743495
3 (T1U)--O -2.282076 7.750624
4 (T1U)--O -2.282076 7.750624
5 (T1U)--O -2.282076 7.750624
6 (A1G)--O -0.253047 0.535846
7 (T1U)--V 0.036659 0.158411
8 (T1U)--V 0.036659 0.158411
9 (T1U)--V 0.036659 0.158411
10 (A1G)--V 0.138747 0.378270
11 (T1U)--V 0.183536 0.441627
12 (T1U)--V 0.183536 0.441627
13 (T1U)--V 0.183536 0.441627
14 (EG)--V 0.322135 0.411398
15 (T2G)--V 0.322135 0.411398
16 (T2G)--V 0.322135 0.411398
17 (T2G)--V 0.322135 0.411398
18 (EG)--V 0.322135 0.411398
19 (T1U)--V 0.714614 1.801201
20 (T1U)--V 0.714614 1.801201
21 (T1U)--V 0.714614 1.801201
22 V 0.967435 1.134000
23 (A2U)--V 0.967435 1.134000
24 V 0.967435 1.134000
25 V 0.967435 1.134000
26 V 0.967435 1.134000
27 V 0.967435 1.134000
28 V 0.967435 1.134000
29 (EG)--V 0.970200 1.338313
30 (T2G)--V 0.970200 1.338313
31 (T2G)--V 0.970200 1.338313
32 (EG)--V 0.970200 1.338313
33 (T2G)--V 0.970200 1.338313
34 (A1G)--V 1.048253 3.802137
Total kinetic energy from orbitals= 1.996109435746D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Mg(25) 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
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 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 Mg(25) 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 Wed Mar 27 12:52:50 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\Mg1\LOOS\27-Mar-2019\0\
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,
1\Mg\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-199.6133474\MP2=-199.65
51449\MP3=-199.6611644\PUHF=-199.6133474\PMP2-0=-199.6551449\MP4SDQ=-1
99.6636873\CCSD=-199.6651833\CCSD(T)=-199.6660607\RMSD=6.329e-09\PG=OH
[O(Mg1)]\\@
SEE YOU NOW,
YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH.
AND THUS DO WE OF WISDOM AND OF REACH...
BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1
Job cpu time: 0 days 0 hours 0 minutes 49.2 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 12:52:50 2019.
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