899 lines
47 KiB
Plaintext
899 lines
47 KiB
Plaintext
|
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/41712/Gau-1688.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
|
||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1689.
|
||
|
|
||
|
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) 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 Wed Mar 27 11:19:04 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 11:19:05 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(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 11:19:05 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: 10 primitive shells out of 50 were deleted.
|
||
|
AO basis set (Overlap normalization):
|
||
|
Atom Mg1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.4739000000D+05 0.3467662484D-03
|
||
|
0.7108000000D+04 0.2686481941D-02
|
||
|
0.1618000000D+04 0.1386681444D-01
|
||
|
0.4584000000D+03 0.5529708347D-01
|
||
|
0.1493000000D+03 0.1700642679D+00
|
||
|
0.5359000000D+02 0.3656786428D+00
|
||
|
0.2070000000D+02 0.4085680851D+00
|
||
|
0.8384000000D+01 0.1353775884D+00
|
||
|
0.8787000000D+00 -0.4414031002D-02
|
||
|
Atom Mg1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1618000000D+04 -0.7145943024D-04
|
||
|
0.4584000000D+03 -0.3182948146D-03
|
||
|
0.1493000000D+03 -0.4831866309D-02
|
||
|
0.5359000000D+02 -0.2242972788D-01
|
||
|
0.2070000000D+02 -0.9547925500D-01
|
||
|
0.8384000000D+01 -0.7960240423D-04
|
||
|
0.2542000000D+01 0.5557678059D+00
|
||
|
0.8787000000D+00 0.5317480682D+00
|
||
|
Atom Mg1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1618000000D+04 0.4294659368D-05
|
||
|
0.4584000000D+03 -0.1746899398D-04
|
||
|
0.5359000000D+02 -0.7553248838D-03
|
||
|
0.2070000000D+02 -0.3542605781D-03
|
||
|
0.8384000000D+01 -0.2005988054D-02
|
||
|
0.2542000000D+01 -0.1539999523D-01
|
||
|
0.8787000000D+00 -0.2464807316D+00
|
||
|
0.1077000000D+00 0.1099124417D+01
|
||
|
Atom Mg1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.3999000000D-01 0.1000000000D+01
|
||
|
Atom Mg1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1799000000D+03 0.5390009359D-02
|
||
|
0.4214000000D+02 0.3930100083D-01
|
||
|
0.1313000000D+02 0.1577015549D+00
|
||
|
0.4628000000D+01 0.3590862890D+00
|
||
|
0.1670000000D+01 0.4581225267D+00
|
||
|
0.5857000000D+00 0.2159579201D+00
|
||
|
Atom Mg1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.4214000000D+02 0.3016265325D-03
|
||
|
0.1313000000D+02 -0.1595528814D-02
|
||
|
0.4628000000D+01 0.1222971338D-02
|
||
|
0.1670000000D+01 -0.2696652489D-01
|
||
|
0.5857000000D+00 0.4379777154D-01
|
||
|
0.1311000000D+00 0.9818649817D+00
|
||
|
Atom Mg1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.4112000000D-01 0.1000000000D+01
|
||
|
Atom Mg1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
|
||
|
0.1870000000D+00 0.1000000000D+01
|
||
|
There are 7 symmetry adapted cartesian basis functions of AG symmetry.
|
||
|
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||
|
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
|
||
|
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
|
||
|
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
|
||
|
There are 3 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 6 symmetry adapted basis functions of AG symmetry.
|
||
|
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||
|
There are 1 symmetry adapted basis functions of B2G symmetry.
|
||
|
There are 1 symmetry adapted basis functions of B3G symmetry.
|
||
|
There are 0 symmetry adapted basis functions of AU symmetry.
|
||
|
There are 3 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.
|
||
|
18 basis functions, 71 primitive gaussians, 19 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 11:19:05 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= 18 RedAO= T EigKep= 4.09D-01 NBF= 6 1 1 1 0 3 3 3
|
||
|
NBsUse= 18 1.00D-06 EigRej= -1.00D+00 NBFU= 6 1 1 1 0 3 3 3
|
||
|
Leave Link 302 at Wed Mar 27 11:19:05 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 11:19:05 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 4.00D-02 ExpMax= 4.74D+04 ExpMxC= 1.62D+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= -199.329413360966
|
||
|
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)
|
||
|
The electronic state of the initial guess is 1-A1G.
|
||
|
Leave Link 401 at Wed Mar 27 11:19:06 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(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=876837.
|
||
|
IVT= 20557 IEndB= 20557 NGot= 33554432 MDV= 33527168
|
||
|
LenX= 33527168 LenY= 33526286
|
||
|
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -199.602530134605
|
||
|
DIIS: error= 2.38D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -199.602530134605 IErMin= 1 ErrMin= 2.38D-02
|
||
|
ErrMax= 2.38D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-03 BMatP= 8.11D-03
|
||
|
IDIUse=3 WtCom= 7.62D-01 WtEn= 2.38D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.308 Goal= None Shift= 0.000
|
||
|
GapD= 0.308 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=4.20D-03 MaxDP=2.18D-02 OVMax= 9.41D-03
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -199.605308250525 Delta-E= -0.002778115920 Rises=F Damp=T
|
||
|
DIIS: error= 1.19D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -199.605308250525 IErMin= 2 ErrMin= 1.19D-02
|
||
|
ErrMax= 1.19D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-03 BMatP= 8.11D-03
|
||
|
IDIUse=3 WtCom= 8.81D-01 WtEn= 1.19D-01
|
||
|
Coeff-Com: -0.108D+01 0.208D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.950D+00 0.195D+01
|
||
|
Gap= 0.298 Goal= None Shift= 0.000
|
||
|
RMSDP=2.63D-03 MaxDP=2.38D-02 DE=-2.78D-03 OVMax= 5.82D-04
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -199.608291141106 Delta-E= -0.002982890581 Rises=F Damp=F
|
||
|
DIIS: error= 4.32D-04 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -199.608291141106 IErMin= 3 ErrMin= 4.32D-04
|
||
|
ErrMax= 4.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.19D-03
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.32D-03
|
||
|
Coeff-Com: 0.375D+00-0.739D+00 0.136D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.373D+00-0.735D+00 0.136D+01
|
||
|
Gap= 0.298 Goal= None Shift= 0.000
|
||
|
RMSDP=4.45D-04 MaxDP=5.62D-03 DE=-2.98D-03 OVMax= 1.25D-04
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -199.608296932231 Delta-E= -0.000005791124 Rises=F Damp=F
|
||
|
DIIS: error= 2.81D-05 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -199.608296932231 IErMin= 4 ErrMin= 2.81D-05
|
||
|
ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-09 BMatP= 1.25D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.250D-01 0.496D-01-0.151D+00 0.113D+01
|
||
|
Coeff: -0.250D-01 0.496D-01-0.151D+00 0.113D+01
|
||
|
Gap= 0.298 Goal= None Shift= 0.000
|
||
|
RMSDP=3.30D-05 MaxDP=4.14D-04 DE=-5.79D-06 OVMax= 6.53D-08
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -199.608296959347 Delta-E= -0.000000027116 Rises=F Damp=F
|
||
|
DIIS: error= 6.43D-07 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -199.608296959347 IErMin= 5 ErrMin= 6.43D-07
|
||
|
ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-12 BMatP= 4.56D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.136D-02-0.273D-02 0.866D-02-0.819D-01 0.107D+01
|
||
|
Coeff: 0.136D-02-0.273D-02 0.866D-02-0.819D-01 0.107D+01
|
||
|
Gap= 0.298 Goal= None Shift= 0.000
|
||
|
RMSDP=5.84D-07 MaxDP=7.43D-06 DE=-2.71D-08 OVMax= 1.70D-07
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -199.608296959356 Delta-E= -0.000000000009 Rises=F Damp=F
|
||
|
DIIS: error= 5.96D-09 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -199.608296959356 IErMin= 6 ErrMin= 5.96D-09
|
||
|
ErrMax= 5.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-16 BMatP= 2.84D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.207D-03 0.413D-03-0.127D-02 0.120D-01-0.164D+00 0.115D+01
|
||
|
Coeff: -0.207D-03 0.413D-03-0.127D-02 0.120D-01-0.164D+00 0.115D+01
|
||
|
Gap= 0.298 Goal= None Shift= 0.000
|
||
|
RMSDP=4.30D-09 MaxDP=5.09D-08 DE=-9.44D-12 OVMax= 5.11D-09
|
||
|
|
||
|
SCF Done: E(ROHF) = -199.608296959 A.U. after 6 cycles
|
||
|
NFock= 6 Conv=0.43D-08 -V/T= 2.0001
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 1.995971876924D+02 PE=-4.790206976573D+02 EE= 7.981521300559D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Wed Mar 27 11:19:06 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(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= 4.00D-02 ExpMax= 4.74D+04 ExpMxC= 1.62D+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 1.46D-04
|
||
|
Largest core mixing into a valence orbital is 9.59D-05
|
||
|
Largest valence mixing into a core orbital is 1.46D-04
|
||
|
Largest core mixing into a valence orbital is 9.59D-05
|
||
|
Range of M.O.s used for correlation: 6 18
|
||
|
NBasis= 18 NAE= 6 NBE= 6 NFC= 5 NFV= 0
|
||
|
NROrb= 13 NOA= 1 NOB= 1 NVA= 12 NVB= 12
|
||
|
Singles contribution to E2= -0.1229817016D-16
|
||
|
Leave Link 801 at Wed Mar 27 11:19:06 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 1 LenV= 33375013
|
||
|
LASXX= 126 LTotXX= 126 LenRXX= 126
|
||
|
LTotAB= 187 MaxLAS= 2470 LenRXY= 2470
|
||
|
NonZer= 2782 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 723492
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 1.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 1 LenV= 33375013
|
||
|
LASXX= 126 LTotXX= 126 LenRXX= 126
|
||
|
LTotAB= 156 MaxLAS= 2470 LenRXY= 2470
|
||
|
NonZer= 2782 LenScr= 720896 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 723492
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 1.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
alpha-beta T2 = 0.2633949434D-01 E2= -0.2136968006D-01
|
||
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
||
|
ANorm= 0.1013084150D+01
|
||
|
E2 = -0.2136968006D-01 EUMP2 = -0.19962966663942D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.19960829696D+03 E(PMP2)= -0.19962966664D+03
|
||
|
Leave Link 804 at Wed Mar 27 11:19:07 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 5 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=838500.
|
||
|
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= 171 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
MP4(R+Q)= 0.76709011D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 4.7830658D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0208212586
|
||
|
E3= -0.71080345D-02 EROMP3= -0.19963677467D+03
|
||
|
E4(SDQ)= -0.26173257D-02 ROMP4(SDQ)= -0.19963939200D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.20806813E-01 E(Corr)= -199.62910377
|
||
|
NORM(A)= 0.10123715D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 6.9510028D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0211547541
|
||
|
DE(Corr)= -0.27735416E-01 E(CORR)= -199.63603238 Delta=-6.93D-03
|
||
|
NORM(A)= 0.10128217D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 6.7753202D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0538659468
|
||
|
DE(Corr)= -0.27866467E-01 E(CORR)= -199.63616343 Delta=-1.31D-04
|
||
|
NORM(A)= 0.11159454D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.3537460D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.0339783975
|
||
|
DE(Corr)= -0.40861235E-01 E(CORR)= -199.64915819 Delta=-1.30D-02
|
||
|
NORM(A)= 0.10399934D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 5.8959633D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.0295790018
|
||
|
DE(Corr)= -0.33280812E-01 E(CORR)= -199.64157777 Delta= 7.58D-03
|
||
|
NORM(A)= 0.10288416D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.9603097D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0330294820
|
||
|
DE(Corr)= -0.31505807E-01 E(CORR)= -199.63980277 Delta= 1.78D-03
|
||
|
NORM(A)= 0.10376483D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 9.5076679D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0328986713
|
||
|
DE(Corr)= -0.32939594E-01 E(CORR)= -199.64123655 Delta=-1.43D-03
|
||
|
NORM(A)= 0.10372877D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.4818866D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.0328796656
|
||
|
DE(Corr)= -0.32886247E-01 E(CORR)= -199.64118321 Delta= 5.33D-05
|
||
|
NORM(A)= 0.10372322D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 2.1133735D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.0328763969
|
||
|
DE(Corr)= -0.32877841E-01 E(CORR)= -199.64117480 Delta= 8.41D-06
|
||
|
NORM(A)= 0.10372228D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 4.3670462D-07 conv= 1.00D-05.
|
||
|
RLE energy= -0.0328764805
|
||
|
DE(Corr)= -0.32876435E-01 E(CORR)= -199.64117339 Delta= 1.41D-06
|
||
|
NORM(A)= 0.10372230D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 2
|
||
|
NAB= 1 NAA= 0 NBB= 0.
|
||
|
Norm of the A-vectors is 1.4173811D-07 conv= 1.00D-05.
|
||
|
RLE energy= -0.0328764588
|
||
|
DE(Corr)= -0.32876468E-01 E(CORR)= -199.64117343 Delta=-3.30D-08
|
||
|
NORM(A)= 0.10372230D+01
|
||
|
CI/CC converged in 11 iterations to DelEn=-3.30D-08 Conv= 1.00D-07 ErrA1= 1.42D-07 Conv= 1.00D-05
|
||
|
Dominant configurations:
|
||
|
***********************
|
||
|
Spin Case I J A B Value
|
||
|
ABAB 6 6 9 9 -0.115367D+00
|
||
|
ABAB 6 6 8 8 -0.115367D+00
|
||
|
ABAB 6 6 7 7 -0.115367D+00
|
||
|
Largest amplitude= 1.15D-01
|
||
|
Time for triples= 0.00 seconds.
|
||
|
T4(CCSD)= 0.00000000D+00
|
||
|
T5(CCSD)= 0.00000000D+00
|
||
|
CCSD(T)= -0.19964117343D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 11:19:11 2019, MaxMem= 33554432 cpu: 2.1
|
||
|
(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)
|
||
|
The electronic state is 1-A1G.
|
||
|
Alpha occ. eigenvalues -- -49.03170 -3.76720 -2.28154 -2.28154 -2.28154
|
||
|
Alpha occ. eigenvalues -- -0.25300
|
||
|
Alpha virt. eigenvalues -- 0.04483 0.04483 0.04483 0.18601 0.28311
|
||
|
Alpha virt. eigenvalues -- 0.28311 0.28311 0.46019 0.46019 0.46019
|
||
|
Alpha virt. eigenvalues -- 0.46019 0.46019
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
||
|
Eigenvalues -- -49.03170 -3.76720 -2.28154 -2.28154 -2.28154
|
||
|
1 1 Mg 1S 0.99787 -0.25115 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00883 1.02698 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00003 0.01985 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00001 -0.00828 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.99844 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.99844
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.99844 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00679 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00679
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00679 0.00000
|
||
|
11 7PX 0.00000 0.00000 -0.00013 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.00013 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1G)--O (T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
||
|
Eigenvalues -- -0.25300 0.04483 0.04483 0.04483 0.18601
|
||
|
1 1 Mg 1S 0.04835 0.00000 0.00000 0.00000 -0.05591
|
||
|
2 2S -0.22584 0.00000 0.00000 0.00000 -0.02604
|
||
|
3 3S 0.55166 0.00000 0.00000 0.00000 -1.84896
|
||
|
4 4S 0.50900 0.00000 0.00000 0.00000 1.86803
|
||
|
5 5PX 0.00000 0.00000 -0.09783 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 -0.09783 0.00000
|
||
|
7 5PZ 0.00000 -0.09783 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.14153 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.14153 0.00000
|
||
|
10 6PZ 0.00000 0.14153 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.90457 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.90457 0.00000
|
||
|
13 7PZ 0.00000 0.90457 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(T1U)--V (T1U)--V (T1U)--V (EG)--V (T2G)--V
|
||
|
Eigenvalues -- 0.28311 0.28311 0.28311 0.46019 0.46019
|
||
|
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 5PX 0.00000 0.00000 -0.25103 0.00000 0.00000
|
||
|
6 5PY 0.00000 -0.25103 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.25103 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 1.37482 0.00000 0.00000
|
||
|
9 6PY 0.00000 1.37482 0.00000 0.00000 0.00000
|
||
|
10 6PZ 1.37482 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 -1.00033 0.00000 0.00000
|
||
|
12 7PY 0.00000 -1.00033 0.00000 0.00000 0.00000
|
||
|
13 7PZ -1.00033 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.93631 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.35117 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000
|
||
|
16 17 18
|
||
|
(T2G)--V (T2G)--V (EG)--V
|
||
|
Eigenvalues -- 0.46019 0.46019 0.46019
|
||
|
1 1 Mg 1S 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.35117
|
||
|
15 8D+1 1.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 1.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.93631
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Mg 1S 1.06117
|
||
|
2 2S -0.26004 1.10576
|
||
|
3 3S 0.02171 -0.10420 0.30472
|
||
|
4 4S 0.02668 -0.12346 0.28063 0.25915
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99688
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00678
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.99688
|
||
|
7 5PZ 0.00000 0.99688
|
||
|
8 6PX 0.00000 0.00000 0.00005
|
||
|
9 6PY 0.00678 0.00000 0.00000 0.00005
|
||
|
10 6PZ 0.00000 0.00678 0.00000 0.00000 0.00005
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY -0.00013 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 -0.00013 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Mg 1S 1.06117
|
||
|
2 2S -0.26004 1.10576
|
||
|
3 3S 0.02171 -0.10420 0.30472
|
||
|
4 4S 0.02668 -0.12346 0.28063 0.25915
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99688
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00678
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.99688
|
||
|
7 5PZ 0.00000 0.99688
|
||
|
8 6PX 0.00000 0.00000 0.00005
|
||
|
9 6PY 0.00678 0.00000 0.00000 0.00005
|
||
|
10 6PZ 0.00000 0.00678 0.00000 0.00000 0.00005
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY -0.00013 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 -0.00013 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Mg 1S 2.12234
|
||
|
2 2S -0.12305 2.21152
|
||
|
3 3S -0.00048 -0.03772 0.60944
|
||
|
4 4S 0.00118 -0.05038 0.47964 0.51830
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 1.99375
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00310
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 1.99375
|
||
|
7 5PZ 0.00000 1.99375
|
||
|
8 6PX 0.00000 0.00000 0.00009
|
||
|
9 6PY 0.00310 0.00000 0.00000 0.00009
|
||
|
10 6PZ 0.00000 0.00310 0.00000 0.00000 0.00009
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Mg 1S 1.99999 1.00000 1.00000 0.00000
|
||
|
2 2S 2.00038 1.00019 1.00019 0.00000
|
||
|
3 3S 1.05088 0.52544 0.52544 0.00000
|
||
|
4 4S 0.94875 0.47438 0.47438 0.00000
|
||
|
5 5PX 1.99683 0.99842 0.99842 0.00000
|
||
|
6 5PY 1.99683 0.99842 0.99842 0.00000
|
||
|
7 5PZ 1.99683 0.99842 0.99842 0.00000
|
||
|
8 6PX 0.00319 0.00159 0.00159 0.00000
|
||
|
9 6PY 0.00319 0.00159 0.00159 0.00000
|
||
|
10 6PZ 0.00319 0.00159 0.00159 0.00000
|
||
|
11 7PX -0.00002 -0.00001 -0.00001 0.00000
|
||
|
12 7PY -0.00002 -0.00001 -0.00001 0.00000
|
||
|
13 7PZ -0.00002 -0.00001 -0.00001 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
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>= 29.5397
|
||
|
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= -13.2440 YY= -13.2440 ZZ= -13.2440
|
||
|
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= -41.0984 YYYY= -41.0984 ZZZZ= -41.0984 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -13.6995 XXZZ= -13.6995 YYZZ= -13.6995
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 0.000000000000D+00 E-N=-4.790206976546D+02 KE= 1.995971876924D+02
|
||
|
Symmetry AG KE= 1.531056240364D+02
|
||
|
Symmetry B1G KE= 9.688571805374D-63
|
||
|
Symmetry B2G KE= 9.118060934584D-63
|
||
|
Symmetry B3G KE= 1.130909373118D-62
|
||
|
Symmetry AU KE= 0.000000000000D+00
|
||
|
Symmetry B1U KE= 1.549718788533D+01
|
||
|
Symmetry B2U KE= 1.549718788533D+01
|
||
|
Symmetry B3U KE= 1.549718788533D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -49.031699 67.271211
|
||
|
2 (A1G)--O -3.767204 8.744374
|
||
|
3 (T1U)--O -2.281545 7.748594
|
||
|
4 (T1U)--O -2.281545 7.748594
|
||
|
5 (T1U)--O -2.281545 7.748594
|
||
|
6 (A1G)--O -0.253004 0.537227
|
||
|
7 (T1U)--V 0.044827 0.187717
|
||
|
8 (T1U)--V 0.044827 0.187717
|
||
|
9 (T1U)--V 0.044827 0.187717
|
||
|
10 (A1G)--V 0.186015 0.544896
|
||
|
11 (T1U)--V 0.283110 0.900165
|
||
|
12 (T1U)--V 0.283110 0.900165
|
||
|
13 (T1U)--V 0.283110 0.900165
|
||
|
14 (EG)--V 0.460186 0.654500
|
||
|
15 (T2G)--V 0.460186 0.654500
|
||
|
16 (T2G)--V 0.460186 0.654500
|
||
|
17 (T2G)--V 0.460186 0.654500
|
||
|
18 (EG)--V 0.460186 0.654500
|
||
|
Total kinetic energy from orbitals= 1.995971876924D+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 11:19:11 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Mg1\LOOS\27-Mar-2019\0\\
|
||
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Mg\\Version=ES64L-G09Re
|
||
|
vD.01\State=1-A1G\HF=-199.608297\MP2=-199.6296666\MP3=-199.6367747\PUH
|
||
|
F=-199.608297\PMP2-0=-199.6296666\MP4SDQ=-199.639392\CCSD=-199.6411734
|
||
|
\CCSD(T)=-199.6411734\RMSD=4.298e-09\PG=OH [O(Mg1)]\\@
|
||
|
|
||
|
|
||
|
ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........
|
||
|
YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT...........
|
||
|
TOM LEHRER - (THE 3 IS SILENT)
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 4.3 seconds.
|
||
|
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 11:19:11 2019.
|