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Mixed core

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This commit is contained in:
Pierre-Francois Loos 2019-04-01 12:09:35 +02:00
parent de88456a86
commit 376a7d1e9b
665 changed files with 1130534 additions and 0 deletions
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2
G09/Mixed_core/Atoms/vdz/Be.g09_zmat Normal file
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0,1
Be

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G09/Mixed_core/Atoms/vdz/Be.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
Be

783
G09/Mixed_core/Atoms/vdz/Be.out Normal file
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Entering Gaussian System, Link 0=g09
Input=Be.inp
Output=Be.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2289.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2290.
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-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=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 12:42:44 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Be
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= 9
AtmWgt= 9.0121825
NucSpn= 3
AtZEff= 0.0000000
NQMom= 5.2880000
NMagM= -1.1779000
AtZNuc= 4.0000000
Leave Link 101 at Wed Mar 27 12:42:44 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 4 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Be
Framework group OH[O(Be)]
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 4 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 12:42:44 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: 2 primitive shells out of 22 were deleted.
AO basis set (Overlap normalization):
Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.2940000000D+04 0.6808458737D-03
0.4412000000D+03 0.5242960077D-02
0.1005000000D+03 0.2663953212D-01
0.2843000000D+02 0.1001463950D+00
0.9169000000D+01 0.2701437812D+00
0.3196000000D+01 0.4529540905D+00
0.1159000000D+01 0.2973339273D+00
Atom Be1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.2940000000D+04 0.5041655189D-05
0.1005000000D+03 0.1593778144D-03
0.2843000000D+02 -0.1778962862D-02
0.9169000000D+01 -0.7234511580D-02
0.3196000000D+01 -0.7688272080D-01
0.1159000000D+01 -0.1622588292D+00
0.1811000000D+00 0.1094969306D+01
Atom Be1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.5890000000D-01 0.1000000000D+01
Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
0.3619000000D+01 0.4556067900D-01
0.7110000000D+00 0.2650676513D+00
0.1951000000D+00 0.8035964108D+00
Atom Be1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.6018000000D-01 0.1000000000D+01
Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.2380000000D+00 0.1000000000D+01
There are 6 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 2 symmetry adapted cartesian basis functions of B1U symmetry.
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 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 2 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
2 alpha electrons 2 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 12:42:44 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= 14 RedAO= T EigKep= 5.16D-01 NBF= 5 1 1 1 0 2 2 2
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
Leave Link 302 at Wed Mar 27 12:42:45 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 12:42:45 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -14.5112542818597
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G)
Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (EG)
(EG) (T2G) (T2G) (T2G)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Wed Mar 27 12:42:45 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=855092.
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
LenX= 33530566 LenY= 33529684
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -14.5707900481156
DIIS: error= 2.70D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -14.5707900481156 IErMin= 1 ErrMin= 2.70D-02
ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 3.06D-03
IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.379 Goal= None Shift= 0.000
GapD= 0.379 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.97D-03 MaxDP=2.68D-02 OVMax= 1.35D-02
Cycle 2 Pass 1 IDiag 1:
E= -14.5715239008049 Delta-E= -0.000733852689 Rises=F Damp=T
DIIS: error= 1.44D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -14.5715239008049 IErMin= 2 ErrMin= 1.44D-02
ErrMax= 1.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.68D-04 BMatP= 3.06D-03
IDIUse=3 WtCom= 8.56D-01 WtEn= 1.44D-01
Coeff-Com: -0.114D+01 0.214D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.974D+00 0.197D+01
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=2.54D-03 MaxDP=1.90D-02 DE=-7.34D-04 OVMax= 2.92D-03
Cycle 3 Pass 1 IDiag 1:
E= -14.5723367895134 Delta-E= -0.000812888708 Rises=F Damp=F
DIIS: error= 1.92D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -14.5723367895134 IErMin= 3 ErrMin= 1.92D-04
ErrMax= 1.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-07 BMatP= 8.68D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03
Coeff-Com: 0.458D+00-0.874D+00 0.142D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.457D+00-0.873D+00 0.142D+01
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=1.76D-04 MaxDP=1.79D-03 DE=-8.13D-04 OVMax= 9.38D-04
Cycle 4 Pass 1 IDiag 1:
E= -14.5723376309520 Delta-E= -0.000000841439 Rises=F Damp=F
DIIS: error= 8.78D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -14.5723376309520 IErMin= 4 ErrMin= 8.78D-07
ErrMax= 8.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-12 BMatP= 2.49D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.164D-02 0.320D-02-0.499D-02 0.100D+01
Coeff: -0.164D-02 0.320D-02-0.499D-02 0.100D+01
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=1.76D-07 MaxDP=1.38D-06 DE=-8.41D-07 OVMax= 7.21D-07
Cycle 5 Pass 1 IDiag 1:
E= -14.5723376309538 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.02D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -14.5723376309538 IErMin= 5 ErrMin= 3.02D-09
ErrMax= 3.02D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-17 BMatP= 3.19D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-4.99D-25
Inversion failed. Reducing to 4 matrices.
Coeff-Com: -0.805D-09 0.171D-05 0.378D-02 0.996D+00
Coeff: -0.805D-09 0.171D-05 0.378D-02 0.996D+00
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=4.16D-10 MaxDP=2.58D-09 DE=-1.79D-12 OVMax= 1.33D-09
SCF Done: E(ROHF) = -14.5723376310 A.U. after 5 cycles
NFock= 5 Conv=0.42D-09 -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= 1.457235358115D+01 PE=-3.363429942929D+01 EE= 4.489608217189D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 12:42:45 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
Range of M.O.s used for correlation: 1 14
NBasis= 14 NAE= 2 NBE= 2 NFC= 0 NFV= 0
NROrb= 14 NOA= 2 NOB= 2 NVA= 12 NVB= 12
Singles contribution to E2= -0.6148569575D-26
Leave Link 801 at Wed Mar 27 12:42:46 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 2 LenV= 33387330
LASXX= 313 LTotXX= 313 LenRXX= 313
LTotAB= 471 MaxLAS= 3360 LenRXY= 3360
NonZer= 3948 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 724569
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 2.
(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= 2 LenV= 33387330
LASXX= 313 LTotXX= 313 LenRXX= 313
LTotAB= 330 MaxLAS= 3360 LenRXY= 3360
NonZer= 3948 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 724569
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.3928551107D-05 E2= -0.2140983089D-04
alpha-beta T2 = 0.2733158452D-01 E2= -0.2629311936D-01
beta-beta T2 = 0.3928551107D-05 E2= -0.2140983089D-04
ANorm= 0.1013577546D+01
E2 = -0.2633593902D-01 EUMP2 = -0.14598673569976D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.14572337631D+02 E(PMP2)= -0.14598673570D+02
Leave Link 804 at Wed Mar 27 12:42:46 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711.
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= 105 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= 10
NAB= 4 NAA= 1 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
MP4(R+Q)= 0.10796209D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 5.2028843D-03 conv= 1.00D-05.
RLE energy= -0.0256403646
E3= -0.10081765D-01 EROMP3= -0.14608755335D+02
E4(SDQ)= -0.45261370D-02 ROMP4(SDQ)= -0.14613281472D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.25621495E-01 E(Corr)= -14.597959126
NORM(A)= 0.10128014D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 8.1311107D-02 conv= 1.00D-05.
RLE energy= -0.0261081487
DE(Corr)= -0.35431825E-01 E(CORR)= -14.607769456 Delta=-9.81D-03
NORM(A)= 0.10133421D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 7.9513623D-02 conv= 1.00D-05.
RLE energy= 0.0123736899
DE(Corr)= -0.35648368E-01 E(CORR)= -14.607985999 Delta=-2.17D-04
NORM(A)= 0.10227129D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 2.1574619D-01 conv= 1.00D-05.
RLE energy= -0.0324375763
DE(Corr)= -0.13898152E-01 E(CORR)= -14.586235783 Delta= 2.18D-02
NORM(A)= 0.10227600D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 5.3649100D-02 conv= 1.00D-05.
RLE energy= -0.0425718079
DE(Corr)= -0.38918532E-01 E(CORR)= -14.611256163 Delta=-2.50D-02
NORM(A)= 0.10438803D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.0593414D-02 conv= 1.00D-05.
RLE energy= -0.0451282396
DE(Corr)= -0.43889597E-01 E(CORR)= -14.616227228 Delta=-4.97D-03
NORM(A)= 0.10502011D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 4.6953665D-04 conv= 1.00D-05.
RLE energy= -0.0450275021
DE(Corr)= -0.45079991E-01 E(CORR)= -14.617417622 Delta=-1.19D-03
NORM(A)= 0.10499201D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 2.2853652D-05 conv= 1.00D-05.
RLE energy= -0.0450367904
DE(Corr)= -0.45029366E-01 E(CORR)= -14.617366997 Delta= 5.06D-05
NORM(A)= 0.10499457D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 2.6049462D-05 conv= 1.00D-05.
RLE energy= -0.0450300201
DE(Corr)= -0.45034093E-01 E(CORR)= -14.617371724 Delta=-4.73D-06
NORM(A)= 0.10499267D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 6.4891500D-06 conv= 1.00D-05.
RLE energy= -0.0450313924
DE(Corr)= -0.45030702E-01 E(CORR)= -14.617368333 Delta= 3.39D-06
NORM(A)= 0.10499305D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.0992876D-07 conv= 1.00D-05.
RLE energy= -0.0450313827
DE(Corr)= -0.45031388E-01 E(CORR)= -14.617369019 Delta=-6.85D-07
NORM(A)= 0.10499305D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.9817693D-08 conv= 1.00D-05.
RLE energy= -0.0450313835
DE(Corr)= -0.45031383E-01 E(CORR)= -14.617369014 Delta= 4.45D-09
NORM(A)= 0.10499305D+01
CI/CC converged in 12 iterations to DelEn= 4.45D-09 Conv= 1.00D-07 ErrA1= 1.98D-08 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 2 2 3 3 -0.149302D+00
ABAB 2 2 4 4 -0.149302D+00
ABAB 2 2 5 5 -0.149302D+00
Largest amplitude= 1.49D-01
Time for triples= 0.36 seconds.
T4(CCSD)= -0.40030273D-04
T5(CCSD)= 0.19528946D-05
CCSD(T)= -0.14617407091D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 12:42:50 2019, MaxMem= 33554432 cpu: 2.3
(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)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
(T2G) (T2G) (T2G) (EG)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -4.73233 -0.30904
Alpha virt. eigenvalues -- 0.05826 0.05826 0.05826 0.29882 0.35018
Alpha virt. eigenvalues -- 0.35018 0.35018 0.65077 0.65077 0.65077
Alpha virt. eigenvalues -- 0.65077 0.65077
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
Eigenvalues -- -4.73233 -0.30904 0.05826 0.05826 0.05826
1 1 Be 1S 0.99867 -0.18425 0.00000 0.00000 0.00000
2 2S 0.01150 0.48473 0.00000 0.00000 0.00000
3 3S -0.00376 0.58012 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.29959
5 4PY 0.00000 0.00000 0.00000 0.29959 0.00000
6 4PZ 0.00000 0.00000 0.29959 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.79332
8 5PY 0.00000 0.00000 0.00000 0.79332 0.00000
9 5PZ 0.00000 0.00000 0.79332 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
Eigenvalues -- 0.29882 0.35018 0.35018 0.35018 0.65077
1 1 Be 1S -0.01066 0.00000 0.00000 0.00000 0.00000
2 2S 1.67035 0.00000 0.00000 0.00000 0.00000
3 3S -1.63956 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 1.20285 0.00000
5 4PY 0.00000 0.00000 1.20285 0.00000 0.00000
6 4PZ 0.00000 1.20285 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 -0.95249 0.00000
8 5PY 0.00000 0.00000 -0.95249 0.00000 0.00000
9 5PZ 0.00000 -0.95249 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.90825
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.41843
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
(T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 0.65077 0.65077 0.65077 0.65077
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.41843
11 6D+1 0.00000 1.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 1.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.90825
14 6D-2 1.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Be 1S 1.03129
2 2S -0.07783 0.23510
3 3S -0.11063 0.28116 0.33655
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Be 1S 1.03129
2 2S -0.07783 0.23510
3 3S -0.11063 0.28116 0.33655
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Be 1S 2.06259
2 2S -0.02593 0.47020
3 3S -0.03676 0.45975 0.67310
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Be 1S 1.99990 0.99995 0.99995 0.00000
2 2S 0.90402 0.45201 0.45201 0.00000
3 3S 1.09609 0.54804 0.54804 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 Be 4.000000
Atomic-Atomic Spin Densities.
1
1 Be 0.000000
Mulliken charges and spin densities:
1 2
1 Be 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 Be 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 17.2270
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= -7.7236 YY= -7.7236 ZZ= -7.7236
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= -19.7173 YYYY= -19.7173 ZZZZ= -19.7173 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -6.5724 XXZZ= -6.5724 YYZZ= -6.5724
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-3.363429943206D+01 KE= 1.457235358115D+01
Symmetry AG KE= 1.457235358115D+01
Symmetry B1G KE= 4.179930685881D-62
Symmetry B2G KE= 3.506663407802D-62
Symmetry B3G KE= 3.974930246432D-62
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 0.000000000000D+00
Symmetry B2U KE= 0.000000000000D+00
Symmetry B3U KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -4.732326 6.785457
2 (A1G)--O -0.309039 0.500720
3 (T1U)--V 0.058259 0.223515
4 (T1U)--V 0.058259 0.223515
5 (T1U)--V 0.058259 0.223515
6 (A1G)--V 0.298823 0.632947
7 (T1U)--V 0.350180 0.833194
8 (T1U)--V 0.350180 0.833194
9 (T1U)--V 0.350180 0.833194
10 (EG)--V 0.650773 0.833000
11 (T2G)--V 0.650773 0.833000
12 (T2G)--V 0.650773 0.833000
13 (T2G)--V 0.650773 0.833000
14 (EG)--V 0.650773 0.833000
Total kinetic energy from orbitals= 1.457235358115D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Be(9) 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 Be(9) 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 12:42:51 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-pVDZ\Be1\LOOS\27-Mar-2019\0\
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0,
1\Be\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-14.5723376\MP2=-14.5986
736\MP3=-14.6087553\PUHF=-14.5723376\PMP2-0=-14.5986736\MP4SDQ=-14.613
2815\CCSD=-14.617369\CCSD(T)=-14.6174071\RMSD=4.164e-10\PG=OH [O(Be1)]
\\@
ON THE SURVIVAL OF THE FITTEST -
"STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY,
SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN
AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT
MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING
FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES
MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE."
-- ALAN KAY, SCI.AM. SEPTEMBER 1984
Job cpu time: 0 days 0 hours 0 minutes 4.3 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 12:42:51 2019.

2
G09/Mixed_core/Atoms/vdz/C.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,3
C

8
G09/Mixed_core/Atoms/vdz/C.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,3
C

853
G09/Mixed_core/Atoms/vdz/C.out Normal file
View File

@ -0,0 +1,853 @@
Entering Gaussian System, Link 0=g09
Input=C.inp
Output=C.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1677.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1678.
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 11:18:23 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
C
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= 12
AtmWgt= 12.0000000
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 6.0000000
Leave Link 101 at Wed Mar 27 11:18:24 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 6 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry C(3)
Framework group OH[O(C)]
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 6 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 11:18:24 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: 2 primitive shells out of 22 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.5500000000D+00 0.1000000000D+01
There are 6 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 2 symmetry adapted cartesian basis functions of B1U symmetry.
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 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 2 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
4 alpha electrons 2 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 11:18:24 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= 14 RedAO= T EigKep= 5.63D-01 NBF= 5 1 1 1 0 2 2 2
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
Leave Link 302 at Wed Mar 27 11:18:24 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 11:18:24 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.52D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -37.5235082275541
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G)
(T2G) (T2G)
Leave Link 401 at Wed Mar 27 11:18:25 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=855092.
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
LenX= 33530566 LenY= 33529684
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -37.6788169347414
DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -37.6788169347414 IErMin= 1 ErrMin= 4.77D-02
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02
IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.152 Goal= None Shift= 0.000
GapD= 0.152 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.51D-03 MaxDP=4.65D-02 OVMax= 1.34D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6805000852791 Delta-E= -0.001683150538 Rises=F Damp=T
DIIS: error= 2.35D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -37.6805000852791 IErMin= 2 ErrMin= 2.35D-02
ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 1.12D-02
IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01
Coeff-Com: -0.768D+00 0.177D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.587D+00 0.159D+01
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=1.21D-03 MaxDP=7.72D-03 DE=-1.68D-03 OVMax= 3.51D-03
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6821944452183 Delta-E= -0.001694359939 Rises=F Damp=F
DIIS: error= 4.83D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -37.6821944452183 IErMin= 3 ErrMin= 4.83D-03
ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.49D-03
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02
Coeff-Com: -0.358D+00 0.686D+00 0.672D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.341D+00 0.653D+00 0.688D+00
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=8.59D-04 MaxDP=9.00D-03 DE=-1.69D-03 OVMax= 9.41D-04
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6823847967889 Delta-E= -0.000190351571 Rises=F Damp=F
DIIS: error= 1.81D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03
ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.97D-04
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02
Coeff-Com: -0.581D+00 0.110D+01 0.144D+01-0.959D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.571D+00 0.108D+01 0.142D+01-0.924D+00
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=3.53D-04 MaxDP=3.74D-03 DE=-1.90D-04 OVMax= 2.77D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6823294033798 Delta-E= 0.000055393409 Rises=F Damp=F
DIIS: error= 2.99D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03
ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-05 BMatP= 2.62D-05
IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=9.52D-04 MaxDP=9.96D-03 DE= 5.54D-05 OVMax= 1.18D-03
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6824177958124 Delta-E= -0.000088392433 Rises=F Damp=F
DIIS: error= 9.31D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -37.6824177958124 IErMin= 6 ErrMin= 9.31D-05
ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-08 BMatP= 2.62D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01
Coeff: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=2.68D-05 MaxDP=2.81D-04 DE=-8.84D-05 OVMax= 3.23D-05
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6824178810880 Delta-E= -0.000000085276 Rises=F Damp=F
DIIS: error= 6.18D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -37.6824178810880 IErMin= 7 ErrMin= 6.18D-06
ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 6.94D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01
Coeff-Com: 0.106D+01
Coeff: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01
Coeff: 0.106D+01
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=1.72D-06 MaxDP=1.81D-05 DE=-8.53D-08 OVMax= 2.03D-06
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6824178814615 Delta-E= -0.000000000373 Rises=F Damp=F
DIIS: error= 5.97D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -37.6824178814615 IErMin= 8 ErrMin= 5.97D-07
ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 3.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02
Coeff-Com: -0.104D+00 0.110D+01
Coeff: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02
Coeff: -0.104D+00 0.110D+01
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=1.86D-07 MaxDP=1.95D-06 DE=-3.73D-10 OVMax= 2.23D-07
Cycle 9 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6824178814650 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 6.05D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -37.6824178814650 IErMin= 9 ErrMin= 6.05D-09
ErrMax= 6.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-16 BMatP= 2.86D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 9 BigCof= 0.00 CofMax= 10.00 Det=-2.40D-28
Inversion failed. Reducing to 8 matrices.
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-7.77D-23
Inversion failed. Reducing to 7 matrices.
Large coefficients: NSaved= 7 BigCof= 0.00 CofMax= 10.00 Det=-8.27D-23
Inversion failed. Reducing to 6 matrices.
Coeff-Com: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00
Coeff: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=1.87D-09 MaxDP=1.96D-08 DE=-3.52D-12 OVMax= 2.25D-09
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -37.6824178815 A.U. after 9 cycles
NFock= 9 Conv=0.19D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 3.768242066609D+01 PE=-8.812950701280D+01 EE= 1.276466846525D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Wed Mar 27 11:18:25 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 1.52D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.09D-04
Largest core mixing into a valence orbital is 4.33D-05
Largest valence mixing into a core orbital is 1.90D-04
Largest core mixing into a valence orbital is 1.24D-04
Range of M.O.s used for correlation: 2 14
NBasis= 14 NAE= 4 NBE= 2 NFC= 1 NFV= 0
NROrb= 13 NOA= 3 NOB= 1 NVA= 10 NVB= 12
Singles contribution to E2= -0.2826397644D-02
Leave Link 801 at Wed Mar 27 11:18:25 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 3 LenV= 33387606
LASXX= 326 LTotXX= 326 LenRXX= 326
LTotAB= 470 MaxLAS= 4680 LenRXY= 4680
NonZer= 5499 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725902
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 3.
(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= 33387606
LASXX= 126 LTotXX= 126 LenRXX= 1560
LTotAB= 113 MaxLAS= 1560 LenRXY= 113
NonZer= 1833 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 722569
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 = 0.3493668254D-02 E2= -0.9475761797D-02
alpha-beta T2 = 0.1805713764D-01 E2= -0.4322584956D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1011447164D+01
E2 = -0.5552800900D-01 EUMP2 = -0.37737945890469D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.37682417881D+02 E(PMP2)= -0.37737945890D+02
Leave Link 804 at Wed Mar 27 11:18:25 2019, MaxMem= 33554432 cpu: 0.2
(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=828711.
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= 105 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= 10
NAB= 3 NAA= 3 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
MP4(R+Q)= 0.16634287D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 6.8661680D-03 conv= 1.00D-05.
RLE energy= -0.0545111992
E3= -0.15596143D-01 EROMP3= -0.37753542033D+02
E4(SDQ)= -0.41388599D-02 ROMP4(SDQ)= -0.37757680893D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.54490572E-01 E(Corr)= -37.736908454
NORM(A)= 0.10109880D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 9.9544661D-02 conv= 1.00D-05.
RLE energy= -0.0554843881
DE(Corr)= -0.69778896E-01 E(CORR)= -37.752196778 Delta=-1.53D-02
NORM(A)= 0.10114096D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 9.5302171D-02 conv= 1.00D-05.
RLE energy= -0.0637102690
DE(Corr)= -0.70063583E-01 E(CORR)= -37.752481465 Delta=-2.85D-04
NORM(A)= 0.10156851D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 5.9080002D-02 conv= 1.00D-05.
RLE energy= -0.0709432685
DE(Corr)= -0.72742507E-01 E(CORR)= -37.755160388 Delta=-2.68D-03
NORM(A)= 0.10203034D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 2.6955864D-02 conv= 1.00D-05.
RLE energy= -0.0794143663
DE(Corr)= -0.75069426E-01 E(CORR)= -37.757487307 Delta=-2.33D-03
NORM(A)= 0.10265991D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 1.1151265D-02 conv= 1.00D-05.
RLE energy= -0.0768732804
DE(Corr)= -0.77718158E-01 E(CORR)= -37.760136040 Delta=-2.65D-03
NORM(A)= 0.10245704D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 3.7513555D-04 conv= 1.00D-05.
RLE energy= -0.0769392020
DE(Corr)= -0.76916520E-01 E(CORR)= -37.759334401 Delta= 8.02D-04
NORM(A)= 0.10246399D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 3.8187944D-05 conv= 1.00D-05.
RLE energy= -0.0769468914
DE(Corr)= -0.76944329E-01 E(CORR)= -37.759362210 Delta=-2.78D-05
NORM(A)= 0.10246467D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 4.7066666D-06 conv= 1.00D-05.
RLE energy= -0.0769471184
DE(Corr)= -0.76946970E-01 E(CORR)= -37.759364851 Delta=-2.64D-06
NORM(A)= 0.10246472D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 8.7125509D-07 conv= 1.00D-05.
RLE energy= -0.0769471960
DE(Corr)= -0.76947159E-01 E(CORR)= -37.759365040 Delta=-1.89D-07
NORM(A)= 0.10246473D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 1.4748395D-07 conv= 1.00D-05.
RLE energy= -0.0769471734
DE(Corr)= -0.76947186E-01 E(CORR)= -37.759365067 Delta=-2.69D-08
NORM(A)= 0.10246473D+01
CI/CC converged in 11 iterations to DelEn=-2.69D-08 Conv= 1.00D-07 ErrA1= 1.47D-07 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 2 2 5 3 -0.123397D+00
Largest amplitude= 1.23D-01
Time for triples= 0.29 seconds.
T4(CCSD)= -0.95057434D-03
T5(CCSD)= -0.86857622D-05
CCSD(T)= -0.37760324327D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 11:18:30 2019, MaxMem= 33554432 cpu: 2.0
(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) (?A) (?A)
Virtual (?A) (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G)
(EG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022
Alpha virt. eigenvalues -- 0.03718 0.63520 0.63520 0.71549 0.72115
Alpha virt. eigenvalues -- 1.33549 1.33549 1.36099 1.36099 1.36985
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O V
Eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022 0.03718
1 1 C 1S 0.99782 -0.21529 0.00000 0.00000 0.00000
2 2S 0.01345 0.49527 0.00000 0.00000 0.00000
3 3S -0.00363 0.58049 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.46364
5 4PY 0.00000 0.00000 0.00000 0.66883 0.00000
6 4PZ 0.00000 0.00000 0.66883 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.67348
8 5PY 0.00000 0.00000 0.00000 0.46883 0.00000
9 5PZ 0.00000 0.00000 0.46883 0.00000 0.00000
10 6D 0 0.00022 0.00126 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 -0.00038 -0.00218 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V (A1G)--V (EG)--V
Eigenvalues -- 0.63520 0.63520 0.71549 0.72115 1.33549
1 1 C 1S 0.00000 0.00000 0.00000 -0.05505 0.00000
2 2S 0.00000 0.00000 0.00000 1.60278 0.00000
3 3S 0.00000 0.00000 0.00000 -1.56450 0.00000
4 4PX 0.00000 0.00000 1.08500 0.00000 0.00000
5 4PY 0.00000 -0.97203 0.00000 0.00000 0.00000
6 4PZ -0.97203 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 -0.96882 0.00000 0.00000
8 5PY 0.00000 1.08277 0.00000 0.00000 0.00000
9 5PZ 1.08277 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00266 0.86603
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 -0.00461 0.50000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
(T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 1.33549 1.36099 1.36099 1.36985
1 1 C 1S 0.00000 0.00000 0.00000 -0.00040
2 2S 0.00000 0.00000 0.00000 0.00978
3 3S 0.00000 0.00000 0.00000 -0.00687
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.49999
11 6D+1 0.00000 0.00000 1.00000 0.00000
12 6D-1 1.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.86601
14 6D-2 0.00000 1.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.04200
2 2S -0.09320 0.24547
3 3S -0.12860 0.28745 0.33698
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31357
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00005 0.00063 0.00073 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00009 -0.00108 -0.00126 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.44734
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.21980
9 5PZ 0.31357 0.00000 0.00000 0.21980
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.04200
2 2S -0.09320 0.24547
3 3S -0.12860 0.28745 0.33698
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00005 0.00063 0.00073 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00009 -0.00108 -0.00126 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.08400
2 2S -0.03843 0.49094
3 3S -0.04619 0.46016 0.67397
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16643
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.44734
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.21980
9 5PZ 0.16643 0.00000 0.00000 0.21980
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00001
14 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99938 0.99969 0.99969 0.00000
2 2S 0.91267 0.45634 0.45634 0.00000
3 3S 1.08794 0.54397 0.54397 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.61377 0.61377 0.00000 0.61377
6 4PZ 0.61377 0.61377 0.00000 0.61377
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.38623 0.38623 0.00000 0.38623
9 5PZ 0.38623 0.38623 0.00000 0.38623
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00001 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 C 6.000000
Atomic-Atomic Spin Densities.
1
1 C 2.000000
Mulliken charges and spin densities:
1 2
1 C 0.000000 2.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 13.5786
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= -4.7627 YY= -6.7505 ZZ= -6.7505
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3252 YY= -0.6626 ZZ= -0.6626
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -4.4388 YYYY= -8.1208 ZZZZ= -8.1208 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.0933 XXZZ= -2.0933 YYZZ= -2.7069
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-8.812950706863D+01 KE= 3.768242066609D+01
Symmetry AG KE= 3.518100849965D+01
Symmetry B1G KE= 1.411052312687D-37
Symmetry B2G KE= 1.411052312687D-37
Symmetry B3G KE=-7.389769023305D-54
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 1.250706083221D+00
Symmetry B2U KE= 1.250706083221D+00
Symmetry B3U KE= 4.689396708865D-33
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -11.346109 16.059047
2 (A1G)--O -0.819058 1.531457
3 O -0.430223 1.250706
4 O -0.430223 1.250706
5 V 0.037182 0.836963
6 V 0.635204 1.806554
7 V 0.635204 1.806554
8 V 0.715486 2.220298
9 (A1G)--V 0.721145 1.966023
10 (EG)--V 1.335493 1.925000
11 (T2G)--V 1.335493 1.925000
12 (T2G)--V 1.360995 1.925000
13 (T2G)--V 1.360995 1.925000
14 (EG)--V 1.369846 1.925013
Total kinetic energy from orbitals= 4.018383283254D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -1.283681 0.641840 0.641840
--------------------------------------------------------
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 -1.2837 -172.258 -61.466 -57.459 1.0000 0.0000 0.0000
1 C(13) Bbb 0.6418 86.129 30.733 28.729 0.0000 1.0000 0.0000
Bcc 0.6418 86.129 30.733 28.729 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 11:18:30 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\C1(3)\LOOS\27-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\C\\Version=ES64L-G09R
evD.01\HF=-37.6824179\MP2=-37.7379459\MP3=-37.753542\PUHF=-37.6824179\
PMP2-0=-37.7379459\MP4SDQ=-37.7576809\CCSD=-37.7593651\CCSD(T)=-37.760
3243\RMSD=1.869e-09\PG=OH [O(C1)]\\@
IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE
FROM A WHOLLY DISINTERESTED VIEWPOINT.
EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE
A DISTINCTIVE WAY OF VIEWING NATURE.
-- JOHN LOSEE
Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds.
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 11:18:31 2019.

2
G09/Mixed_core/Atoms/vdz/Cl.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,2
Cl

8
G09/Mixed_core/Atoms/vdz/Cl.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,2
Cl

898
G09/Mixed_core/Atoms/vdz/Cl.out Normal file
View File

@ -0,0 +1,898 @@
Entering Gaussian System, Link 0=g09
Input=Cl.inp
Output=Cl.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1679.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1680.
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 11:18:31 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Cl
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= 35
AtmWgt= 34.9688527
NucSpn= 3
AtZEff= 0.0000000
NQMom= -8.1650000
NMagM= 0.8218740
AtZNuc= 17.0000000
Leave Link 101 at Wed Mar 27 11:18:31 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 17 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Cl(2)
Framework group OH[O(Cl)]
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 17 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 11:18:31 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 Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1279000000D+06 0.2408031561D-03
0.1917000000D+05 0.1868281399D-02
0.4363000000D+04 0.9694154040D-02
0.1236000000D+04 0.3925828587D-01
0.4036000000D+03 0.1257356400D+00
0.1457000000D+03 0.2988351996D+00
0.5681000000D+02 0.4208754485D+00
0.2323000000D+02 0.2365405891D+00
0.6644000000D+01 0.2173229091D-01
Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.4363000000D+04 -0.5509651144D-04
0.1236000000D+04 -0.1827052095D-03
0.4036000000D+03 -0.3349963673D-02
0.1457000000D+03 -0.1551112657D-01
0.5681000000D+02 -0.8105480450D-01
0.2323000000D+02 -0.6242986825D-01
0.6644000000D+01 0.5017502668D+00
0.2575000000D+01 0.6035924775D+00
Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.4363000000D+04 -0.8775576945D-05
0.1236000000D+04 0.3255402581D-04
0.1457000000D+03 0.1779675118D-02
0.5681000000D+02 0.5055938978D-02
0.2323000000D+02 0.1351339040D-01
0.6644000000D+01 -0.1324943422D+00
0.2575000000D+01 -0.4360576759D+00
0.5371000000D+00 0.1237601371D+01
Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1938000000D+00 0.1000000000D+01
Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.4176000000D+03 0.5264464995D-02
0.9833000000D+02 0.3986808520D-01
0.3104000000D+02 0.1648068774D+00
0.1119000000D+02 0.3876806852D+00
0.4249000000D+01 0.4575650195D+00
0.1624000000D+01 0.1513597742D+00
Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.9833000000D+02 0.1400555738D-03
0.3104000000D+02 -0.3104349717D-02
0.1119000000D+02 -0.7983955198D-02
0.4249000000D+01 -0.4288879095D-01
0.1624000000D+01 0.1968140533D+00
0.5322000000D+00 0.8722929134D+00
Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.1620000000D+00 0.1000000000D+01
Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.6000000000D+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
9 alpha electrons 8 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 11:18:31 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= 4.02D-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 11:18:32 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 11:18:32 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -458.949615759758
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
(T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG)
(EG)
Leave Link 401 at Wed Mar 27 11:18:32 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:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -459.459919593871
DIIS: error= 6.50D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -459.459919593871 IErMin= 1 ErrMin= 6.50D-02
ErrMax= 6.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-02 BMatP= 3.54D-02
IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.915 Goal= None Shift= 0.000
GapD= 0.915 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.46D-03 MaxDP=4.63D-02 OVMax= 0.00D+00
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.467057548411 Delta-E= -0.007137954540 Rises=F Damp=F
DIIS: error= 3.16D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -459.467057548411 IErMin= 2 ErrMin= 3.16D-03
ErrMax= 3.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-04 BMatP= 3.54D-02
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.16D-02
Coeff-Com: 0.119D-01 0.988D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.115D-01 0.989D+00
Gap= 0.912 Goal= None Shift= 0.000
RMSDP=9.87D-04 MaxDP=8.07D-03 DE=-7.14D-03 OVMax= 0.00D+00
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.467173364501 Delta-E= -0.000115816090 Rises=F Damp=F
DIIS: error= 7.99D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -459.467173364501 IErMin= 3 ErrMin= 7.99D-04
ErrMax= 7.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-06 BMatP= 1.18D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.99D-03
Coeff-Com: -0.557D-02 0.169D+00 0.836D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.553D-02 0.168D+00 0.838D+00
Gap= 0.913 Goal= None Shift= 0.000
RMSDP=2.03D-04 MaxDP=2.95D-03 DE=-1.16D-04 OVMax= 0.00D+00
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.467180408063 Delta-E= -0.000007043562 Rises=F Damp=F
DIIS: error= 4.89D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -459.467180408063 IErMin= 4 ErrMin= 4.89D-05
ErrMax= 4.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-08 BMatP= 8.32D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.510D-03-0.245D-01-0.828D-01 0.111D+01
Coeff: 0.510D-03-0.245D-01-0.828D-01 0.111D+01
Gap= 0.913 Goal= None Shift= 0.000
RMSDP=1.54D-05 MaxDP=1.49D-04 DE=-7.04D-06 OVMax= 0.00D+00
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.467180438236 Delta-E= -0.000000030173 Rises=F Damp=F
DIIS: error= 2.75D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -459.467180438236 IErMin= 5 ErrMin= 2.75D-06
ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-11 BMatP= 2.24D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.107D-04 0.931D-03 0.128D-02-0.820D-01 0.108D+01
Coeff: -0.107D-04 0.931D-03 0.128D-02-0.820D-01 0.108D+01
Gap= 0.913 Goal= None Shift= 0.000
RMSDP=8.83D-07 MaxDP=1.31D-05 DE=-3.02D-08 OVMax= 0.00D+00
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.467180438319 Delta-E= -0.000000000083 Rises=F Damp=F
DIIS: error= 8.06D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -459.467180438319 IErMin= 6 ErrMin= 8.06D-08
ErrMax= 8.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-14 BMatP= 7.23D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.658D-06-0.616D-04-0.818D-04 0.635D-02-0.890D-01 0.108D+01
Coeff: 0.658D-06-0.616D-04-0.818D-04 0.635D-02-0.890D-01 0.108D+01
Gap= 0.913 Goal= None Shift= 0.000
RMSDP=9.69D-09 MaxDP=1.05D-07 DE=-8.32D-11 OVMax= 0.00D+00
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -459.467180438 A.U. after 6 cycles
NFock= 6 Conv=0.97D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 4.594684274311D+02 PE=-1.094374689818D+03 EE= 1.754390819487D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 11:18:32 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+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 2.73D-04
Largest core mixing into a valence orbital is 1.59D-04
Largest valence mixing into a core orbital is 3.02D-04
Largest core mixing into a valence orbital is 1.88D-04
Range of M.O.s used for correlation: 6 18
NBasis= 18 NAE= 9 NBE= 8 NFC= 5 NFV= 0
NROrb= 13 NOA= 4 NOB= 3 NVA= 9 NVB= 10
Singles contribution to E2= -0.2750198151D-02
Leave Link 801 at Wed Mar 27 11:18:33 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33375241
LASXX= 405 LTotXX= 405 LenRXX= 405
LTotAB= 598 MaxLAS= 9880 LenRXY= 9880
NonZer= 11128 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 731181
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(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= 3 LenV= 33375241
LASXX= 326 LTotXX= 326 LenRXX= 7410
LTotAB= 232 MaxLAS= 7410 LenRXY= 232
NonZer= 8346 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 728538
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.6566019181D-02 E2= -0.1877678173D-01
alpha-beta T2 = 0.2944754151D-01 E2= -0.8381240166D-01
beta-beta T2 = 0.3238077737D-02 E2= -0.9029462855D-02
ANorm= 0.1020112916D+01
E2 = -0.1143688444D+00 EUMP2 = -0.45958154928271D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.45946718044D+03 E(PMP2)= -0.45958154928D+03
Leave Link 804 at Wed Mar 27 11:18:33 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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.16703015D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.3393251D-02 conv= 1.00D-05.
RLE energy= -0.1126666349
E3= -0.14975513D-01 EROMP3= -0.45959652480D+03
E4(SDQ)= -0.10550089D-02 ROMP4(SDQ)= -0.45959757980D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.11263983 E(Corr)= -459.57982026
NORM(A)= 0.10195013D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.1821939D-01 conv= 1.00D-05.
RLE energy= -0.1145400870
DE(Corr)= -0.12739241 E(CORR)= -459.59457285 Delta=-1.48D-02
NORM(A)= 0.10201518D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.0625774D-01 conv= 1.00D-05.
RLE energy= -0.1238707101
DE(Corr)= -0.12768214 E(CORR)= -459.59486257 Delta=-2.90D-04
NORM(A)= 0.10237078D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.4141640D-02 conv= 1.00D-05.
RLE energy= -0.1290835494
DE(Corr)= -0.12932699 E(CORR)= -459.59650743 Delta=-1.64D-03
NORM(A)= 0.10259199D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 9.3011481D-03 conv= 1.00D-05.
RLE energy= -0.1312124485
DE(Corr)= -0.13022619 E(CORR)= -459.59740663 Delta=-8.99D-04
NORM(A)= 0.10268683D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.9998765D-03 conv= 1.00D-05.
RLE energy= -0.1304611023
DE(Corr)= -0.13059023 E(CORR)= -459.59777066 Delta=-3.64D-04
NORM(A)= 0.10265311D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.1481774D-05 conv= 1.00D-05.
RLE energy= -0.1304630656
DE(Corr)= -0.13046175 E(CORR)= -459.59764218 Delta= 1.28D-04
NORM(A)= 0.10265323D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.0318563D-05 conv= 1.00D-05.
RLE energy= -0.1304622719
DE(Corr)= -0.13046247 E(CORR)= -459.59764291 Delta=-7.23D-07
NORM(A)= 0.10265319D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.1250280D-06 conv= 1.00D-05.
RLE energy= -0.1304622722
DE(Corr)= -0.13046227 E(CORR)= -459.59764271 Delta= 1.98D-07
NORM(A)= 0.10265320D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.6595323D-07 conv= 1.00D-05.
RLE energy= -0.1304622781
DE(Corr)= -0.13046228 E(CORR)= -459.59764271 Delta=-4.16D-09
NORM(A)= 0.10265320D+01
CI/CC converged in 10 iterations to DelEn=-4.16D-09 Conv= 1.00D-07 ErrA1= 2.66D-07 Conv= 1.00D-05
Largest amplitude= 5.04D-02
Time for triples= 2.58 seconds.
T4(CCSD)= -0.11860024D-02
T5(CCSD)= -0.21431022D-04
CCSD(T)= -0.45959885015D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 11:18:45 2019, MaxMem= 33554432 cpu: 6.6
(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) (?A) (?A)
(?A)
Virtual (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -104.88552 -10.60828 -8.09384 -8.06832 -8.06832
Alpha occ. eigenvalues -- -1.12870 -0.56596 -0.50267 -0.50267
Alpha virt. eigenvalues -- 0.69004 0.73251 0.73251 0.78251 0.88953
Alpha virt. eigenvalues -- 0.90586 0.90586 0.95472 0.95472
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -104.88552 -10.60828 -8.09384 -8.06832 -8.06832
1 1 Cl 1S 1.00143 -0.27932 0.00000 0.00000 0.00000
2 2S -0.00501 1.03648 0.00000 0.00000 0.00000
3 3S 0.00075 0.03397 0.00000 0.00000 0.00000
4 4S -0.00039 -0.00934 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.99984 0.00000
6 5PY 0.00000 0.00000 0.99984 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99883
8 6PX 0.00000 0.00000 0.00000 0.00009 0.00000
9 6PY 0.00000 0.00000 0.00009 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00324
11 7PX 0.00000 0.00000 0.00000 0.00140 0.00000
12 7PY 0.00000 0.00000 0.00140 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00075
14 8D 0 0.00001 0.00014 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 O O O V
Eigenvalues -- -1.12870 -0.56596 -0.50267 -0.50267 0.69004
1 1 Cl 1S 0.08467 0.00000 0.00000 0.00000 0.00000
2 2S -0.30435 0.00000 0.00000 0.00000 0.00000
3 3S 0.51587 0.00000 0.00000 0.00000 0.00000
4 4S 0.56239 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -0.26927 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.26927 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.27799 0.29538
8 6PX 0.00000 0.65912 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.65912 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.68526 -1.18356
11 7PX 0.00000 0.48843 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.48843 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.46207 1.20573
14 8D 0 -0.00214 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
V V (T2G)--V (T2G)--V (T2G)--V
Eigenvalues -- 0.73251 0.73251 0.78251 0.88953 0.90586
1 1 Cl 1S 0.00000 0.00000 -0.11957 -0.00272 0.00000
2 2S 0.00000 0.00000 -0.23198 -0.00648 0.00000
3 3S 0.00000 0.00000 -1.83819 -0.04399 0.00000
4 4S 0.00000 0.00000 1.88817 0.04751 0.00000
5 5PX 0.00000 -0.29998 0.00000 0.00000 0.00000
6 5PY -0.29998 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 1.19832 0.00000 0.00000 0.00000
9 6PY 1.19832 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -1.19530 0.00000 0.00000 0.00000
12 7PY -1.19530 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 -0.02452 0.99970 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000
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
(T2G)--V (T2G)--V (T2G)--V
Eigenvalues -- 0.90586 0.95472 0.95472
1 1 Cl 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 0.00000
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 1.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 1.00000
18 8D-2 0.00000 1.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08806
2 2S -0.32030 1.16694
3 3S 0.03495 -0.12180 0.26727
4 4S 0.04983 -0.18084 0.28980 0.31637
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07219
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 -0.17739
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 -0.13012
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 -0.00021 0.00079 -0.00110 -0.00120 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 1.07219
7 5PZ 0.00000 1.07493
8 6PX 0.00000 0.00000 0.43444
9 6PY -0.17739 0.00000 0.00000 0.43444
10 6PZ 0.00000 -0.18726 0.00000 0.00000 0.46960
11 7PX 0.00000 0.00000 0.32194 0.00000 0.00000
12 7PY -0.13012 0.00000 0.00000 0.32194 0.00000
13 7PZ 0.00000 -0.12770 0.00000 0.00000 0.31664
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 0.23857
12 7PY 0.00000 0.23857
13 7PZ 0.00000 0.00000 0.21351
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 Cl 1S 1.08806
2 2S -0.32030 1.16694
3 3S 0.03495 -0.12180 0.26727
4 4S 0.04983 -0.18084 0.28980 0.31637
5 5PX 0.00000 0.00000 0.00000 0.00000 1.07219
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 -0.17739
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 -0.13012
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 -0.00021 0.00079 -0.00110 -0.00120 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 1.07219
7 5PZ 0.00000 0.99765
8 6PX 0.00000 0.00000 0.43444
9 6PY -0.17739 0.00000 0.00000 0.43444
10 6PZ 0.00000 0.00323 0.00000 0.00000 0.00001
11 7PX 0.00000 0.00000 0.32194 0.00000 0.00000
12 7PY -0.13012 0.00000 0.00000 0.32194 0.00000
13 7PZ 0.00000 0.00075 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 0.23857
12 7PY 0.00000 0.23857
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 Cl 1S 2.17611
2 2S -0.17697 2.33388
3 3S -0.00367 -0.04031 0.53455
4 4S 0.00462 -0.11125 0.48894 0.63273
5 5PX 0.00000 0.00000 0.00000 0.00000 2.14438
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 -0.12069
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 -0.02330
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 2.14438
7 5PZ 0.00000 2.07258
8 6PX 0.00000 0.00000 0.86888
9 6PY -0.12069 0.00000 0.00000 0.86888
10 6PZ 0.00000 -0.06261 0.00000 0.00000 0.46961
11 7PX 0.00000 0.00000 0.39880 0.00000 0.00000
12 7PY -0.02330 0.00000 0.00000 0.39880 0.00000
13 7PZ 0.00000 -0.01137 0.00000 0.00000 0.19612
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 0.47714
12 7PY 0.00000 0.47714
13 7PZ 0.00000 0.00000 0.21351
14 8D 0 0.00000 0.00000 0.00000 0.00001
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 Cl 1S 2.00009 1.00004 1.00004 0.00000
2 2S 2.00536 1.00268 1.00268 0.00000
3 3S 0.97950 0.48975 0.48975 0.00000
4 4S 1.01504 0.50752 0.50752 0.00000
5 5PX 2.00038 1.00019 1.00019 0.00000
6 5PY 2.00038 1.00019 1.00019 0.00000
7 5PZ 1.99861 0.99979 0.99882 0.00097
8 6PX 1.14698 0.57349 0.57349 0.00000
9 6PY 1.14698 0.57349 0.57349 0.00000
10 6PZ 0.60312 0.60201 0.00111 0.60090
11 7PX 0.85263 0.42632 0.42632 0.00000
12 7PY 0.85263 0.42632 0.42632 0.00000
13 7PZ 0.39827 0.39820 0.00007 0.39813
14 8D 0 0.00001 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 Cl 17.000000
Atomic-Atomic Spin Densities.
1
1 Cl 1.000000
Mulliken charges and spin densities:
1 2
1 Cl 0.000000 1.000000
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Cl 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 27.3211
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= -13.0028 YY= -13.0028 ZZ= -10.7422
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.7535 YY= -0.7535 ZZ= 1.5070
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= -14.2893 YYYY= -14.2893 ZZZZ= -10.2341 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.7631 XXZZ= -4.0872 YYZZ= -4.0872
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.094374690589D+03 KE= 4.594684274311D+02
Symmetry AG KE= 3.240771958350D+02
Symmetry B1G KE=-2.015391551810D-54
Symmetry B2G KE= 1.081393589955D-37
Symmetry B3G KE= 1.081393589955D-37
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 4.363885872778D+01
Symmetry B2U KE= 4.587618643418D+01
Symmetry B3U KE= 4.587618643418D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -104.885524 137.134701
2 (A1G)--O -10.608282 21.799720
3 (T1U)--O -8.093836 20.654222
4 (T1U)--O -8.068320 20.654222
5 (T1U)--O -8.068320 20.615868
6 (A1G)--O -1.128696 3.104176
7 O -0.565957 2.283871
8 O -0.502675 2.283871
9 O -0.502675 2.407122
10 V 0.690045 3.062836
11 V 0.732507 3.147733
12 V 0.732507 3.147733
13 (T2G)--V 0.782513 3.655089
14 (T2G)--V 0.889530 2.100594
15 (T2G)--V 0.905856 2.100000
16 (T2G)--V 0.905856 2.100000
17 (T2G)--V 0.954717 2.100000
18 (T2G)--V 0.954717 2.100000
Total kinetic energy from orbitals= 4.618755491607D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -2.799181 -2.799181 5.598362
--------------------------------------------------------
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 -2.7992 -146.503 -52.276 -48.868 1.0000 0.0000 0.0000
1 Cl(35) Bbb -2.7992 -146.503 -52.276 -48.868 0.0000 1.0000 0.0000
Bcc 5.5984 293.005 104.552 97.736 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 11:18:45 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\Cl1(2)\LOOS\27-Mar-2019\
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Cl\\Version=ES64L-G0
9RevD.01\HF=-459.4671804\MP2=-459.5815493\MP3=-459.5965248\PUHF=-459.4
671804\PMP2-0=-459.5815493\MP4SDQ=-459.5975798\CCSD=-459.5976427\CCSD(
T)=-459.5988501\RMSD=9.685e-09\PG=OH [O(Cl1)]\\@
IN THE WOODS WE RETURN TO REASON AND FAITH.
-- EMERSON
Job cpu time: 0 days 0 hours 0 minutes 8.7 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 11:18:45 2019.

2
G09/Mixed_core/Atoms/vdz/F.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,2
F

8
G09/Mixed_core/Atoms/vdz/F.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,2
F

790
G09/Mixed_core/Atoms/vdz/F.out Normal file
View File

@ -0,0 +1,790 @@
Entering Gaussian System, Link 0=g09
Input=F.inp
Output=F.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1681.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1682.
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 11:18:45 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
F
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= 19
AtmWgt= 18.9984033
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.6288670
AtZNuc= 9.0000000
Leave Link 101 at Wed Mar 27 11:18:46 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 9 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry F(2)
Framework group OH[O(F)]
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 9 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 11:18:46 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: 2 primitive shells out of 22 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1471000000D+05 0.7229535153D-03
0.2207000000D+04 0.5569055564D-02
0.5028000000D+03 0.2834429748D-01
0.1426000000D+03 0.1067956983D+00
0.4647000000D+02 0.2878097307D+00
0.1670000000D+02 0.4517054881D+00
0.6356000000D+01 0.2668829077D+00
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1471000000D+05 0.9329717475D-05
0.5028000000D+03 0.3153039638D-03
0.1426000000D+03 -0.3125687006D-02
0.4647000000D+02 -0.1184270573D-01
0.1670000000D+02 -0.1257376908D+00
0.6356000000D+01 -0.9650219096D-01
0.1316000000D+01 0.1094036315D+01
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.3897000000D+00 0.1000000000D+01
Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
0.2267000000D+02 0.6483402149D-01
0.4977000000D+01 0.3405353598D+00
0.1347000000D+01 0.7346464068D+00
Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.3471000000D+00 0.1000000000D+01
Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.1640000000D+01 0.1000000000D+01
There are 6 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 2 symmetry adapted cartesian basis functions of B1U symmetry.
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 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 2 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
5 alpha electrons 4 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 11:18:46 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= 14 RedAO= T EigKep= 5.91D-01 NBF= 5 1 1 1 0 2 2 2
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
Leave Link 302 at Wed Mar 27 11:18:46 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 11:18:46 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -99.2222381603939
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G)
Leave Link 401 at Wed Mar 27 11:18:47 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=855092.
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
LenX= 33530566 LenY= 33529684
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -99.3689482486251
DIIS: error= 6.67D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -99.3689482486251 IErMin= 1 ErrMin= 6.67D-02
ErrMax= 6.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02
IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.614 Goal= None Shift= 0.000
GapD= 1.614 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.14D-03 MaxDP=3.13D-02 OVMax= 1.03D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3716501951579 Delta-E= -0.002701946533 Rises=F Damp=F
DIIS: error= 5.60D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -99.3716501951579 IErMin= 2 ErrMin= 5.60D-03
ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 2.03D-02
IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02
Coeff-Com: 0.230D-01 0.977D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.217D-01 0.978D+00
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=9.34D-04 MaxDP=6.68D-03 DE=-2.70D-03 OVMax= 8.30D-04
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718318194682 Delta-E= -0.000181624310 Rises=F Damp=F
DIIS: error= 2.68D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -99.3718318194682 IErMin= 3 ErrMin= 2.68D-03
ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 2.91D-04
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02
Coeff-Com: -0.182D-01 0.268D+00 0.751D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.177D-01 0.260D+00 0.757D+00
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=2.98D-04 MaxDP=3.14D-03 DE=-1.82D-04 OVMax= 9.41D-04
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718614475826 Delta-E= -0.000029628114 Rises=F Damp=F
DIIS: error= 1.78D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -99.3718614475826 IErMin= 4 ErrMin= 1.78D-04
ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 6.12D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
Coeff-Com: 0.296D-02-0.791D-01-0.184D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.296D-02-0.789D-01-0.184D+00 0.126D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=5.02D-05 MaxDP=4.08D-04 DE=-2.96D-05 OVMax= 1.48D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718619401377 Delta-E= -0.000000492555 Rises=F Damp=F
DIIS: error= 1.61D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -99.3718619401377 IErMin= 5 ErrMin= 1.61D-06
ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 4.86D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01
Coeff: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=1.86D-07 MaxDP=2.43D-06 DE=-4.93D-07 OVMax= 3.96D-07
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718619401494 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 7.28D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -99.3718619401494 IErMin= 6 ErrMin= 7.28D-08
ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 2.17D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01
Coeff: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=1.16D-08 MaxDP=9.42D-08 DE=-1.17D-11 OVMax= 5.43D-08
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718619401495 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.95D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -99.3718619401495 IErMin= 7 ErrMin= 5.95D-09
ErrMax= 5.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-16 BMatP= 3.86D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01
Coeff-Com: 0.107D+01
Coeff: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01
Coeff: 0.107D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=7.91D-10 MaxDP=1.01D-08 DE=-5.68D-14 OVMax= 2.36D-09
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -99.3718619401 A.U. after 7 cycles
NFock= 7 Conv=0.79D-09 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 9.937398124718D+01 PE=-2.386479254175D+02 EE= 3.990208223014D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 11:18:47 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 4.28D-05
Largest core mixing into a valence orbital is 1.44D-05
Largest valence mixing into a core orbital is 5.94D-05
Largest core mixing into a valence orbital is 3.10D-05
Range of M.O.s used for correlation: 2 14
NBasis= 14 NAE= 5 NBE= 4 NFC= 1 NFV= 0
NROrb= 13 NOA= 4 NOB= 3 NVA= 9 NVB= 10
Singles contribution to E2= -0.2619986399D-02
Leave Link 801 at Wed Mar 27 11:18:47 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33387806
LASXX= 405 LTotXX= 405 LenRXX= 405
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
NonZer= 7332 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 727541
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(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= 3 LenV= 33387806
LASXX= 326 LTotXX= 326 LenRXX= 4680
LTotAB= 232 MaxLAS= 4680 LenRXY= 232
NonZer= 5499 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725808
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.4247195279D-02 E2= -0.2433253292D-01
alpha-beta T2 = 0.1834802549D-01 E2= -0.1055954125D+00
beta-beta T2 = 0.2032552052D-02 E2= -0.1154501786D-01
ANorm= 0.1012504905D+01
E2 = -0.1440929497D+00 EUMP2 = -0.99515954889864D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.99371861940D+02 E(PMP2)= -0.99515954890D+02
Leave Link 804 at Wed Mar 27 11:18:48 2019, MaxMem= 33554432 cpu: 0.2
(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=828711.
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= 105 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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.10436362D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 4.8302664D-03 conv= 1.00D-05.
RLE energy= -0.1432452175
E3= -0.95727190D-02 EROMP3= -0.99525527609D+02
E4(SDQ)= -0.91239944D-03 ROMP4(SDQ)= -0.99526440008D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.14323987 E(Corr)= -99.515101808
NORM(A)= 0.10123559D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.9326191D-02 conv= 1.00D-05.
RLE energy= -0.1438538589
DE(Corr)= -0.15269463 E(CORR)= -99.524556566 Delta=-9.45D-03
NORM(A)= 0.10124541D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.6102669D-02 conv= 1.00D-05.
RLE energy= -0.1504851482
DE(Corr)= -0.15279305 E(CORR)= -99.524654995 Delta=-9.84D-05
NORM(A)= 0.10136794D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.7330470D-02 conv= 1.00D-05.
RLE energy= -0.1543351045
DE(Corr)= -0.15396566 E(CORR)= -99.525827601 Delta=-1.17D-03
NORM(A)= 0.10145248D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.9693102D-03 conv= 1.00D-05.
RLE energy= -0.1543510678
DE(Corr)= -0.15469273 E(CORR)= -99.526554666 Delta=-7.27D-04
NORM(A)= 0.10145383D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.5834333D-03 conv= 1.00D-05.
RLE energy= -0.1547793891
DE(Corr)= -0.15470108 E(CORR)= -99.526563023 Delta=-8.36D-06
NORM(A)= 0.10146361D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.4370846D-05 conv= 1.00D-05.
RLE energy= -0.1547787778
DE(Corr)= -0.15477910 E(CORR)= -99.526641040 Delta=-7.80D-05
NORM(A)= 0.10146358D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.6442299D-06 conv= 1.00D-05.
RLE energy= -0.1547788777
DE(Corr)= -0.15477882 E(CORR)= -99.526640760 Delta= 2.80D-07
NORM(A)= 0.10146358D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.9588109D-07 conv= 1.00D-05.
RLE energy= -0.1547788786
DE(Corr)= -0.15477888 E(CORR)= -99.526640820 Delta=-6.05D-08
NORM(A)= 0.10146358D+01
CI/CC converged in 9 iterations to DelEn=-6.05D-08 Conv= 1.00D-07 ErrA1= 8.96D-07 Conv= 1.00D-05
Largest amplitude= 4.76D-02
Time for triples= 2.42 seconds.
T4(CCSD)= -0.94155097D-03
T5(CCSD)= 0.41431909D-04
CCSD(T)= -0.99527540939D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 11:18:58 2019, MaxMem= 33554432 cpu: 5.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (?A) (?A) (?A)
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507
Alpha virt. eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104
Alpha virt. eigenvalues -- 3.85587 3.85587 3.93026 3.93026
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O O
Eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507
1 1 F 1S 0.99719 -0.23457 0.00000 0.00000 0.00000
2 2S 0.01386 0.51441 0.00000 0.00000 0.00000
3 3S -0.00250 0.56881 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.68740 0.00000
5 4PY 0.00000 0.00000 0.68740 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.71167
7 5PX 0.00000 0.00000 0.00000 0.46362 0.00000
8 5PY 0.00000 0.00000 0.46362 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.43545
10 6D 0 -0.00031 -0.00122 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V (A1G)--V (EG)--V
Eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104
1 1 F 1S 0.00000 0.00000 0.00000 -0.08471 0.00036
2 2S 0.00000 0.00000 0.00000 1.56341 -0.00548
3 3S 0.00000 0.00000 0.00000 -1.52688 0.00666
4 4PX 0.00000 0.00000 -0.91872 0.00000 0.00000
5 4PY 0.00000 -0.91872 0.00000 0.00000 0.00000
6 4PZ -0.90004 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 1.04957 0.00000 0.00000
8 5PY 0.00000 1.04957 0.00000 0.00000 0.00000
9 5PZ 1.06157 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00391 0.99999
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
(T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 3.85587 3.85587 3.93026 3.93026
1 1 F 1S 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 1.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 1.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 1.00000
14 6D-2 0.00000 0.00000 1.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04941
2 2S -0.10684 0.26481
3 3S -0.13592 0.29257 0.32355
4 4PX 0.00000 0.00000 0.00000 0.47251
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00002 -0.00063 -0.00069 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.50647
7 5PX 0.00000 0.21495
8 5PY 0.00000 0.00000 0.21495
9 5PZ 0.30989 0.00000 0.00000 0.18961
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04941
2 2S -0.10684 0.26481
3 3S -0.13592 0.29257 0.32355
4 4PX 0.00000 0.00000 0.00000 0.47251
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00002 -0.00063 -0.00069 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.21495
8 5PY 0.00000 0.00000 0.21495
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 F 1S 2.09881
2 2S -0.04944 0.52961
3 3S -0.05030 0.46197 0.64710
4 4PX 0.00000 0.00000 0.00000 0.94503
5 4PY 0.00000 0.00000 0.00000 0.00000 0.94503
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31254 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31254
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.50647
7 5PX 0.00000 0.42989
8 5PY 0.00000 0.00000 0.42989
9 5PZ 0.15196 0.00000 0.00000 0.18961
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 1.99907 0.99954 0.99954 0.00000
2 2S 0.94215 0.47107 0.47107 0.00000
3 3S 1.05878 0.52939 0.52939 0.00000
4 4PX 1.25757 0.62878 0.62878 0.00000
5 4PY 1.25757 0.62878 0.62878 0.00000
6 4PZ 0.65843 0.65843 0.00000 0.65843
7 5PX 0.74243 0.37122 0.37122 0.00000
8 5PY 0.74243 0.37122 0.37122 0.00000
9 5PZ 0.34157 0.34157 0.00000 0.34157
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 F 9.000000
Atomic-Atomic Spin Densities.
1
1 F 1.000000
Mulliken charges and spin densities:
1 2
1 F 0.000000 1.000000
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 F 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 9.9430
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= -4.7433 YY= -4.7433 ZZ= -3.8871
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.2854 YY= -0.2854 ZZ= 0.5708
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= -2.5452 YYYY= -2.5452 ZZZZ= -1.8270 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.8484 XXZZ= -0.7287 YYZZ= -0.7287
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-2.386479254448D+02 KE= 9.937398124718D+01
Symmetry AG KE= 8.270514271257D+01
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 1.024234899483D-37
Symmetry B3G KE= 1.024234899483D-37
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 3.460250014456D+00
Symmetry B2U KE= 6.604294260079D+00
Symmetry B3U KE= 6.604294260079D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -26.399410 37.263577
2 (A1G)--O -1.654569 4.088995
3 O -0.818504 3.302147
4 O -0.715066 3.302147
5 O -0.715066 3.460250
6 V 1.318595 4.242589
7 V 1.386748 4.400692
8 V 1.386748 4.400692
9 (A1G)--V 1.719981 5.189987
10 (EG)--V 3.831038 5.739970
11 (T2G)--V 3.855866 5.740000
12 (T2G)--V 3.855866 5.740000
13 (T2G)--V 3.930262 5.740000
14 (EG)--V 3.930262 5.740000
Total kinetic energy from orbitals= 1.028342312616D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 F(19) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -2.984518 -2.984518 5.969035
--------------------------------------------------------
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 -2.9845 -1498.901 -534.845 -499.980 1.0000 0.0000 0.0000
1 F(19) Bbb -2.9845 -1498.901 -534.845 -499.980 0.0000 1.0000 0.0000
Bcc 5.9690 2997.802 1069.690 999.959 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 11:18:59 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\F1(2)\LOOS\27-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R
evD.01\HF=-99.3718619\MP2=-99.5159549\MP3=-99.5255276\PUHF=-99.3718619
\PMP2-0=-99.5159549\MP4SDQ=-99.52644\CCSD=-99.5266408\CCSD(T)=-99.5275
409\RMSD=7.912e-10\PG=OH [O(F1)]\\@
EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS.
Job cpu time: 0 days 0 hours 0 minutes 7.9 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 11:18:59 2019.

2
G09/Mixed_core/Atoms/vdz/H.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,2
H

8
G09/Mixed_core/Atoms/vdz/H.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,2
H

509
G09/Mixed_core/Atoms/vdz/H.out Normal file
View File

@ -0,0 +1,509 @@
Entering Gaussian System, Link 0=g09
Input=H.inp
Output=H.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1683.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1684.
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 11:18:59 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
H
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= 1
AtmWgt= 1.0078250
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.7928460
AtZNuc= 1.0000000
Leave Link 101 at Wed Mar 27 11:18:59 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 1 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry H(2)
Framework group OH[O(H)]
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 1 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 11:19:00 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.
AO basis set (Overlap normalization):
Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H1 Shell 3 P 1 bf 3 - 5 0.000000000000 0.000000000000 0.000000000000
0.7270000000D+00 0.1000000000D+01
There are 2 symmetry adapted cartesian basis functions of AG symmetry.
There are 0 symmetry adapted cartesian basis functions of B1G symmetry.
There are 0 symmetry adapted cartesian basis functions of B2G symmetry.
There are 0 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 1 symmetry adapted cartesian basis functions of B1U symmetry.
There are 1 symmetry adapted cartesian basis functions of B2U symmetry.
There are 1 symmetry adapted cartesian basis functions of B3U symmetry.
There are 2 symmetry adapted basis functions of AG symmetry.
There are 0 symmetry adapted basis functions of B1G symmetry.
There are 0 symmetry adapted basis functions of B2G symmetry.
There are 0 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 1 symmetry adapted basis functions of B1U symmetry.
There are 1 symmetry adapted basis functions of B2U symmetry.
There are 1 symmetry adapted basis functions of B3U symmetry.
5 basis functions, 7 primitive gaussians, 5 cartesian basis functions
1 alpha electrons 0 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 11:19:00 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= 5 RedAO= T EigKep= 8.91D-01 NBF= 2 0 0 0 0 1 1 1
NBsUse= 5 1.00D-06 EigRej= -1.00D+00 NBFU= 2 0 0 0 0 1 1 1
Leave Link 302 at Wed Mar 27 11:19:00 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 11:19:00 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 1.30D+01 ExpMxC= 1.30D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En=-0.460829601745501
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G)
Virtual (A1G) (T1U) (T1U) (T1U)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Wed Mar 27 11:19:00 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=821977.
IVT= 20304 IEndB= 20304 NGot= 33554432 MDV= 33533518
LenX= 33533518 LenY= 33532636
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= 15 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E=-0.496084114007981
DIIS: error= 2.33D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.496084114007981 IErMin= 1 ErrMin= 2.33D-02
ErrMax= 2.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-03 BMatP= 2.17D-03
IDIUse=3 WtCom= 7.67D-01 WtEn= 2.33D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.751 Goal= None Shift= 0.000
GapD= 0.751 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.69D-02 MaxDP=8.51D-02 OVMax= 0.00D+00
Cycle 2 Pass 1 IDiag 1:
E=-0.499245919337665 Delta-E= -0.003161805330 Rises=F Damp=F
DIIS: error= 2.35D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.499245919337665 IErMin= 2 ErrMin= 2.35D-03
ErrMax= 2.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 2.17D-03
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.35D-02
Coeff-Com: -0.112D+00 0.111D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.110D+00 0.111D+01
Gap= 0.740 Goal= None Shift= 0.000
RMSDP=1.94D-03 MaxDP=1.02D-02 DE=-3.16D-03 OVMax= 0.00D+00
Cycle 3 Pass 1 IDiag 1:
E=-0.499278387715619 Delta-E= -0.000032468378 Rises=F Damp=F
DIIS: error= 5.17D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.499278387715619 IErMin= 3 ErrMin= 5.17D-05
ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 2.21D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-6.78D-21
Inversion failed. Reducing to 2 matrices.
Coeff-Com: 0.215D-01 0.978D+00
Coeff: 0.215D-01 0.978D+00
Gap= 0.740 Goal= None Shift= 0.000
RMSDP=4.20D-05 MaxDP=2.22D-04 DE=-3.25D-05 OVMax= 0.00D+00
Cycle 4 Pass 1 IDiag 1:
E=-0.499278403419484 Delta-E= -0.000000015704 Rises=F Damp=F
DIIS: error= 1.29D-07 at cycle 4 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.499278403419484 IErMin= 3 ErrMin= 1.29D-07
ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-14 BMatP= 1.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-1.65D-24
Inversion failed. Reducing to 2 matrices.
Coeff-Com: 0.249D-02 0.998D+00
Coeff: 0.249D-02 0.998D+00
Gap= 0.740 Goal= None Shift= 0.000
RMSDP=1.04D-07 MaxDP=5.52D-07 DE=-1.57D-08 OVMax= 0.00D+00
Cycle 5 Pass 1 IDiag 1:
E=-0.499278403419582 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 7.09D-12 at cycle 5 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.499278403419582 IErMin= 3 ErrMin= 7.09D-12
ErrMax= 7.09D-12 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-22 BMatP= 6.67D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 3 BigCof= 0.00 CofMax= 10.00 Det=-1.26D-29
Inversion failed. Reducing to 2 matrices.
Coeff-Com: -0.549D-04 0.100D+01
Coeff: -0.549D-04 0.100D+01
Gap= 0.740 Goal= None Shift= 0.000
RMSDP=5.74D-12 MaxDP=3.03D-11 DE=-9.77D-14 OVMax= 0.00D+00
SCF Done: E(ROHF) = -0.499278403420 A.U. after 5 cycles
NFock= 5 Conv=0.57D-11 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 4.992896392672D-01 PE=-9.985680426867D-01 EE= 0.000000000000D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 11:19:01 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
Range of M.O.s used for correlation: 1 5
NBasis= 5 NAE= 1 NBE= 0 NFC= 0 NFV= 0
NROrb= 5 NOA= 1 NOB= 0 NVA= 4 NVB= 5
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.1123150196D-30
Leave Link 801 at Wed Mar 27 11:19:01 2019, MaxMem= 33554432 cpu: 0.1
(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= 33448119
LASXX= 7 LTotXX= 7 LenRXX= 7
LTotAB= 18 MaxLAS= 75 LenRXY= 75
NonZer= 90 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 720978
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.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000000000D+01
E2 = -0.1123150196D-30 EUMP2 = -0.49927840341958D+00
Leave Link 804 at Wed Mar 27 11:19:01 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=801997.
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= 15 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
Illegal file or unit passed to FileIO.
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139981390957792
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
Number 0 0 0 5 7 15
Base 4327883 4325376 5177344 4194304 4128768 4194308
End 4390912 4327614 6160384 4194308 4128774 4194311
End1 4390912 4327614 6160384 4194308 4128774 4194311
Wr Pntr 4327883 4325376 5177344 4194304 4128768 4194311
Rd Pntr 4327890 4325376 5177344 4194308 4128774 4194311
Length 63029 2238 983040 4 6 3
Number 16 25 30 110 201 203
Base 4128774 3997696 4915200 4063232 4194304 4128768
End 4128786 3997700 4915204 4063236 4194311 4128843
End1 4128786 4063232 4980736 4128768 4259840 4194304
Wr Pntr 4128774 3997696 4915204 4063232 4194304 4128768
Rd Pntr 4128786 3997700 4915204 4063232 4194304 4128768
Length 12 4 4 4 7 75
Number 501 502 503 507 508 514
Base 458752 720896 983040 1048576 2621440 2818048
End 459752 725008 983044 1048598 2621470 2818063
End1 524288 786432 1048576 1114112 2686976 2883584
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
Length 1000 4112 4 22 30 15
Number 515 516 517 518 520 521
Base 2752512 2686976 3014656 2949120 2424832 1638400
End 2752572 2687021 3014661 2949165 2424842 1638435
End1 2818048 2752512 3080192 3014656 2490368 1703936
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Length 60 45 5 45 10 35
Number 522 523 524 526 528 530
Base 3145728 3080192 3342336 3407872 3473408 3538944
End 3145738 3080202 3342361 3407897 3473423 3538959
End1 3211264 3145728 3407872 3473408 3538944 3604480
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
Rd Pntr 3145738 3080192 3342336 3407872 3473408 3538944
Length 10 10 25 25 15 15
Number 532 534 536 538 540 545
Base 3735552 3211264 3801088 3866624 3932160 4456448
End 3735567 3211279 3801103 3866639 3932185 4456476
End1 3801088 3276800 3866624 3932160 3997696 4521984
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
Rd Pntr 3735552 3211264 3801103 3866639 3932160 4456448
Length 15 15 15 15 25 28
Number 547 548 549 551 552 559
Base 4587520 4653056 4718592 1376256 1245184 1900544
End 4587530 4653106 4718617 1376294 1245203 1900546
End1 4653056 4718592 4784128 1441792 1310720 1966080
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
Rd Pntr 4587530 4653056 4718592 1376256 1245184 1900544
Length 10 50 25 38 19 2
Number 561 562 563 564 565 569
Base 1441792 1179648 3604480 3670016 2162688 4390912
End 1441793 1185754 3604485 3670021 2162832 4390914
End1 1507328 1245184 3670016 3735552 2228224 4456448
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
Length 1 6106 5 5 144 2
Number 571 577 579 580 581 582
Base 4327868 2097152 1310720 1769472 1835008 2031616
End 4327883 2097204 1310728 1769552 1835160 2031631
End1 4327883 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4327868 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4327868 2097152 1310720 1769472 1835008 2031616
Length 15 52 8 80 152 15
Number 583 584 598 600 603 605
Base 1966080 2228224 786432 5111808 2490368 2555904
End 1966082 2228230 786434 5112878 2490369 2555905
End1 2031616 2293760 851968 5177344 2555904 2621440
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
Length 2 6 2 1070 1 1
Number 606 607 619 634 670 674
Base 3276800 4521984 2293760 4327614 1703936 1114112
End 3276810 4521994 2293957 4327868 1704022 1114153
End1 3342336 4587520 2359296 4327868 1769472 1179648
Wr Pntr 3276800 4521984 2293760 4327614 1703936 1114112
Rd Pntr 3276800 4521984 2293760 4327868 1703936 1114112
Length 10 10 197 254 86 41
Number 685 694 695 698 752 760
Base 2883584 4784128 2359296 1572864 4849664 4259840
End 2883609 4784138 2359355 1572870 4849665 4259890
End1 2949120 4849664 2424832 1638400 4915200 4325376
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
Rd Pntr 2883584 4784128 2359296 1572864 4849665 4259840
Length 25 10 59 6 1 50
Number 761 989 991 992 993 994
Base 1507328 524288 655360 589824 393216 65536
End 1507329 544288 661922 589833 393416 65566
End1 1572864 589824 720896 655360 458752 131072
Wr Pntr 1507328 524288 655360 589824 393216 65536
Rd Pntr 1507328 524288 655360 589824 393216 65536
Length 1 20000 6562 9 200 30
Number 995 996 997 998 999 1001
Base 327680 196608 262144 131072 851968 4980736
End 327700 196808 262236 131272 954472 4980807
End1 393216 262144 327680 196608 983040 5046272
Wr Pntr 327680 196608 262144 131272 851968 4980736
Rd Pntr 327680 196608 262144 131272 851968 4980736
Length 20 200 92 200 102504 71
Number 2999
Base 5046272
End 5046276
End1 5111808
Wr Pntr 5046276
Rd Pntr 5046276
Length 4
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 131072 FType=2 FMxFil=10000
Number 0 508 522 536 538 634
Base 66060 65536 65766 66030 66045 65776
End 131072 65566 65776 66045 66060 66030
End1 131072 65566 65776 66045 66060 66030
Wr Pntr 66060 65536 65766 66030 66045 65776
Rd Pntr 66060 65536 65766 66030 66045 65776
Length 65012 30 10 15 15 254
Number 998
Base 65566
End 65766
End1 65766
Wr Pntr 65566
Rd Pntr 65566
Length 200
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
defal = T LstWrd = 131072 FType=2 FMxFil=10000
Number 0
Base 65536
End 131072
End1 131072
Wr Pntr 65536
Rd Pntr 65536
Length 65536
Error termination in NtrErr:
NtrErr Called from FileIO.

2
G09/Mixed_core/Atoms/vdz/Li.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,2
Li

8
G09/Mixed_core/Atoms/vdz/Li.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,2
Li

765
G09/Mixed_core/Atoms/vdz/Li.out Normal file
View File

@ -0,0 +1,765 @@
Entering Gaussian System, Link 0=g09
Input=Li.inp
Output=Li.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2300.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2301.
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-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=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 12:43:35 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Li
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= 7
AtmWgt= 7.0160045
NucSpn= 3
AtZEff= 0.0000000
NQMom= -4.0100000
NMagM= 3.2564240
AtZNuc= 3.0000000
Leave Link 101 at Wed Mar 27 12:43:36 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 3 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Li(2)
Framework group OH[O(Li)]
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 3 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 12:43:36 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: 3 primitive shells out of 22 were deleted.
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1469000000D+04 0.7665304626D-03
0.2205000000D+03 0.5896079782D-02
0.5026000000D+02 0.2969223791D-01
0.1424000000D+02 0.1092653906D+00
0.4581000000D+01 0.2830626900D+00
0.1580000000D+01 0.4538602439D+00
0.5640000000D+00 0.2765436939D+00
Atom Li1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.5026000000D+02 -0.7695385461D-04
0.1424000000D+02 -0.1087444359D-02
0.4581000000D+01 -0.8649382003D-02
0.1580000000D+01 -0.4703338032D-01
0.5640000000D+00 -0.1754143293D+00
0.7345000000D-01 0.1083711467D+01
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.2805000000D-01 0.1000000000D+01
Atom Li1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
0.1534000000D+01 0.3800398103D-01
0.2749000000D+00 0.2320321186D+00
0.7362000000D-01 0.8346314085D+00
Atom Li1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.2403000000D-01 0.1000000000D+01
Atom Li1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.1239000000D+00 0.1000000000D+01
There are 6 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 2 symmetry adapted cartesian basis functions of B1U symmetry.
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 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 2 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 32 primitive gaussians, 15 cartesian basis functions
2 alpha electrons 1 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 12:43:36 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= 14 RedAO= T EigKep= 3.91D-01 NBF= 5 1 1 1 0 2 2 2
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
Leave Link 302 at Wed Mar 27 12:43:36 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 12:43:36 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -7.38581788230174
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G)
Virtual (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G) (T2G)
(T2G) (T2G) (EG) (EG)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Wed Mar 27 12:43:37 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=854722.
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
LenX= 33530566 LenY= 33529684
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -7.43131607714881
DIIS: error= 1.31D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -7.43131607714881 IErMin= 1 ErrMin= 1.31D-02
ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-04 BMatP= 7.04D-04
IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.104 Goal= None Shift= 0.000
GapD= 0.104 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.13D-03 MaxDP=3.83D-02 OVMax= 1.85D-02
Cycle 2 Pass 1 IDiag 1:
E= -7.43182223232223 Delta-E= -0.000506155173 Rises=F Damp=T
DIIS: error= 6.78D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -7.43182223232223 IErMin= 2 ErrMin= 6.78D-03
ErrMax= 6.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 7.04D-04
IDIUse=3 WtCom= 9.32D-01 WtEn= 6.78D-02
Coeff-Com: -0.109D+01 0.209D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.102D+01 0.202D+01
Gap= 0.086 Goal= None Shift= 0.000
RMSDP=1.56D-03 MaxDP=1.43D-02 DE=-5.06D-04 OVMax= 1.15D-02
Cycle 3 Pass 1 IDiag 1:
E= -7.43238882496196 Delta-E= -0.000566592640 Rises=F Damp=F
DIIS: error= 1.01D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -7.43238882496196 IErMin= 3 ErrMin= 1.01D-03
ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-06 BMatP= 1.97D-04
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02
Coeff-Com: -0.532D+00 0.972D+00 0.560D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.526D+00 0.962D+00 0.564D+00
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=8.74D-04 MaxDP=1.21D-02 DE=-5.67D-04 OVMax= 5.95D-03
Cycle 4 Pass 1 IDiag 1:
E= -7.43241143305922 Delta-E= -0.000022608097 Rises=F Damp=F
DIIS: error= 5.51D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -7.43241143305922 IErMin= 4 ErrMin= 5.51D-04
ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-06 BMatP= 5.82D-06
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.51D-03
Coeff-Com: 0.479D+00-0.845D+00-0.260D+01 0.397D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.477D+00-0.840D+00-0.259D+01 0.395D+01
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=1.82D-03 MaxDP=2.50D-02 DE=-2.26D-05 OVMax= 1.25D-02
Cycle 5 Pass 1 IDiag 1:
E= -7.43241332945381 Delta-E= -0.000001896395 Rises=F Damp=F
DIIS: error= 4.87D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.43241332945381 IErMin= 5 ErrMin= 4.87D-04
ErrMax= 4.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.56D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.87D-03
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-5.44D-21
Inversion failed. Reducing to 4 matrices.
Coeff-Com: 0.826D-02-0.565D+00 0.130D+01 0.260D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.822D-02-0.562D+00 0.129D+01 0.263D+00
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=8.58D-04 MaxDP=1.19D-02 DE=-1.90D-06 OVMax= 5.87D-03
Cycle 6 Pass 1 IDiag 1:
E= -7.43241987930719 Delta-E= -0.000006549853 Rises=F Damp=F
DIIS: error= 3.66D-06 at cycle 6 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.43241987930719 IErMin= 5 ErrMin= 3.66D-06
ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 1.20D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-3.60D-22
Inversion failed. Reducing to 4 matrices.
Coeff-Com: -0.656D-03-0.535D-03 0.551D-02 0.996D+00
Coeff: -0.656D-03-0.535D-03 0.551D-02 0.996D+00
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=6.44D-06 MaxDP=8.86D-05 DE=-6.55D-06 OVMax= 4.41D-05
Cycle 7 Pass 1 IDiag 1:
E= -7.43241987967612 Delta-E= -0.000000000369 Rises=F Damp=F
DIIS: error= 5.51D-09 at cycle 7 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.43241987967612 IErMin= 5 ErrMin= 5.51D-09
ErrMax= 5.51D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-16 BMatP= 6.93D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 5 BigCof= 0.00 CofMax= 10.00 Det=-1.06D-28
Inversion failed. Reducing to 4 matrices.
Coeff-Com: -0.316D-03 0.423D-03 0.103D+00 0.897D+00
Coeff: -0.316D-03 0.423D-03 0.103D+00 0.897D+00
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=6.47D-09 MaxDP=7.76D-08 DE=-3.69D-10 OVMax= 3.85D-08
SCF Done: E(ROHF) = -7.43241987968 A.U. after 7 cycles
NFock= 7 Conv=0.65D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 7.432403460395D+00 PE=-1.714589452708D+01 EE= 2.281071187012D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 12:43:37 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
Range of M.O.s used for correlation: 1 14
NBasis= 14 NAE= 2 NBE= 1 NFC= 0 NFV= 0
NROrb= 14 NOA= 2 NOB= 1 NVA= 12 NVB= 13
Singles contribution to E2= -0.5893667013D-06
Leave Link 801 at Wed Mar 27 12:43:37 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 2 LenV= 33387577
LASXX= 313 LTotXX= 313 LenRXX= 313
LTotAB= 471 MaxLAS= 3360 LenRXY= 3360
NonZer= 3948 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 724569
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 2.
(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= 33387577
LASXX= 166 LTotXX= 166 LenRXX= 166
LTotAB= 174 MaxLAS= 1680 LenRXY= 1680
NonZer= 1974 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 722742
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 = 0.2783693378D-05 E2= -0.7968608829D-05
alpha-beta T2 = 0.5228553728D-04 E2= -0.1849940992D-03
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000027646D+01
E2 = -0.1935520747D-03 EUMP2 = -0.74326134317508D+01
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.74324198797D+01 E(PMP2)= -0.74326134318D+01
Leave Link 804 at Wed Mar 27 12:43:38 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711.
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= 105 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= 6
NAB= 2 NAA= 1 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
MP4(R+Q)= 0.17104251D-04
Maximum subspace dimension= 5
Norm of the A-vectors is 6.2411305D-07 conv= 1.00D-05.
RLE energy= -0.0001935433
E3= -0.17094857D-04 EROMP3= -0.74326305266D+01
E4(SDQ)= -0.56116652D-05 ROMP4(SDQ)= -0.74326361383D+01
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.19354332E-03 E(Corr)= -7.4326134230
NORM(A)= 0.10000276D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.9261984D-03 conv= 1.00D-05.
RLE energy= -0.0001935461
DE(Corr)= -0.21063718E-03 E(CORR)= -7.4326305169 Delta=-1.71D-05
NORM(A)= 0.10000276D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.9259213D-03 conv= 1.00D-05.
RLE energy= -0.0001934711
DE(Corr)= -0.21063811E-03 E(CORR)= -7.4326305178 Delta=-9.28D-10
NORM(A)= 0.10000276D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.9319706D-03 conv= 1.00D-05.
RLE energy= -0.0001933307
DE(Corr)= -0.21061684E-03 E(CORR)= -7.4326304965 Delta= 2.13D-08
NORM(A)= 0.10000276D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.9433132D-03 conv= 1.00D-05.
RLE energy= -0.0001943788
DE(Corr)= -0.21057690E-03 E(CORR)= -7.4326304566 Delta= 3.99D-08
NORM(A)= 0.10000280D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.8587813D-03 conv= 1.00D-05.
RLE energy= -0.0002174139
DE(Corr)= -0.21087441E-03 E(CORR)= -7.4326307541 Delta=-2.98D-07
NORM(A)= 0.10000379D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.1834883D-07 conv= 1.00D-05.
RLE energy= -0.0002174135
DE(Corr)= -0.21741362E-03 E(CORR)= -7.4326372933 Delta=-6.54D-06
NORM(A)= 0.10000378D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 3.0446735D-08 conv= 1.00D-05.
RLE energy= -0.0002174135
DE(Corr)= -0.21741353E-03 E(CORR)= -7.4326372932 Delta= 9.13D-11
NORM(A)= 0.10000378D+01
CI/CC converged in 8 iterations to DelEn= 9.13D-11 Conv= 1.00D-07 ErrA1= 3.04D-08 Conv= 1.00D-05
Largest amplitude= 3.59D-03
Time for triples= 0.45 seconds.
T4(CCSD)= -0.23827127D-06
T5(CCSD)= -0.13620034D-08
CCSD(T)= -0.74326375328D+01
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 12:43:41 2019, MaxMem= 33554432 cpu: 1.7
(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)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
(T2G) (T2G) (T2G) (EG)
The electronic state is 2-A1G.
Alpha occ. eigenvalues -- -2.48467 -0.19631
Alpha virt. eigenvalues -- 0.02441 0.02441 0.02441 0.14324 0.15722
Alpha virt. eigenvalues -- 0.15722 0.15722 0.34905 0.34905 0.34905
Alpha virt. eigenvalues -- 0.34905 0.34905
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--V (T1U)--V (T1U)--V
Eigenvalues -- -2.48467 -0.19631 0.02441 0.02441 0.02441
1 1 Li 1S 0.99931 -0.15654 0.00000 0.00000 0.00000
2 2S 0.00900 0.53068 0.00000 0.00000 0.00000
3 3S -0.00318 0.51766 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.15856
5 4PY 0.00000 0.00000 0.00000 0.15856 0.00000
6 4PZ 0.00000 0.00000 0.15856 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.89298
8 5PY 0.00000 0.00000 0.00000 0.89298 0.00000
9 5PZ 0.00000 0.00000 0.89298 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
Eigenvalues -- 0.14324 0.15722 0.15722 0.15722 0.34905
1 1 Li 1S -0.05100 0.00000 0.00000 0.00000 0.00000
2 2S -1.89469 0.00000 0.00000 0.00000 0.00000
3 3S 1.90662 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 1.27333 0.00000
5 4PY 0.00000 0.00000 1.27333 0.00000 0.00000
6 4PZ 0.00000 1.27333 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 -0.92146 0.00000
8 5PY 0.00000 0.00000 -0.92146 0.00000 0.00000
9 5PZ 0.00000 -0.92146 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.43357
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.90112
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
(T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 0.34905 0.34905 0.34905 0.34905
1 1 Li 1S 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.90112
11 6D+1 0.00000 1.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 1.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.43357
14 6D-2 1.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Li 1S 1.02312
2 2S -0.07408 0.28170
3 3S -0.08421 0.27468 0.26798
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 Li 1S 0.99862
2 2S 0.00899 0.00008
3 3S -0.00318 -0.00003 0.00001
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Li 1S 2.02174
2 2S -0.00849 0.28178
3 3S -0.01381 0.23653 0.26799
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 Li 1S 1.99945 1.00016 0.99929 0.00087
2 2S 0.50983 0.50860 0.00123 0.50737
3 3S 0.49072 0.49124 -0.00052 0.49175
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 Li 3.000000
Atomic-Atomic Spin Densities.
1
1 Li 1.000000
Mulliken charges and spin densities:
1 2
1 Li 0.000000 1.000000
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Li 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 18.5975
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= -8.3381 YY= -8.3381 ZZ= -8.3381
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= -42.1863 YYYY= -42.1863 ZZZZ= -42.1863 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -14.0621 XXZZ= -14.0621 YYZZ= -14.0621
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.714589452652D+01 KE= 7.432403460395D+00
Symmetry AG KE= 7.432403460395D+00
Symmetry B1G KE= 4.684078598179D-63
Symmetry B2G KE= 3.475470436205D-63
Symmetry B3G KE= 5.907072915345D-63
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 0.000000000000D+00
Symmetry B2U KE= 0.000000000000D+00
Symmetry B3U KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -2.484672 3.611753
2 (A1G)--O -0.196306 0.208897
3 (T1U)--V 0.024408 0.070557
4 (T1U)--V 0.024408 0.070557
5 (T1U)--V 0.024408 0.070557
6 (A1G)--V 0.143241 0.238260
7 (T1U)--V 0.157218 0.320659
8 (T1U)--V 0.157218 0.320659
9 (T1U)--V 0.157218 0.320659
10 (EG)--V 0.349050 0.433650
11 (T2G)--V 0.349050 0.433650
12 (T2G)--V 0.349050 0.433650
13 (T2G)--V 0.349050 0.433650
14 (EG)--V 0.349050 0.433650
Total kinetic energy from orbitals= 7.641300876279D+00
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Li(7) 0.15928 276.71770 98.73975 92.30309
--------------------------------------------------------
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 Li(7) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 12:43:42 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-pVDZ\Li1(2)\LOOS\27-Mar-2019
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\
\0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4324199\MP2=-7.432
6134\MP3=-7.4326305\PUHF=-7.4324199\PMP2-0=-7.4326134\MP4SDQ=-7.432636
1\CCSD=-7.4326373\CCSD(T)=-7.4326375\RMSD=6.470e-09\PG=OH [O(Li1)]\\@
Change starts when someone sees the next step.
-- William Drayton
Job cpu time: 0 days 0 hours 0 minutes 3.5 seconds.
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 12:43:42 2019.

2
G09/Mixed_core/Atoms/vdz/Mg.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,1
Mg

8
G09/Mixed_core/Atoms/vdz/Mg.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
Mg

898
G09/Mixed_core/Atoms/vdz/Mg.out Normal file
View File

@ -0,0 +1,898 @@
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/41745/Gau-2302.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2303.
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-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=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 12:43:42 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 12:43:42 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 12:43:42 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 12:43:42 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 12:43:43 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 12:43:43 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 12:43:43 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 12:43:43 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 1.41D-05
Largest core mixing into a valence orbital is 1.29D-05
Largest valence mixing into a core orbital is 1.41D-05
Largest core mixing into a valence orbital is 1.29D-05
Range of M.O.s used for correlation: 2 18
NBasis= 18 NAE= 6 NBE= 6 NFC= 1 NFV= 0
NROrb= 17 NOA= 5 NOB= 5 NVA= 12 NVB= 12
Singles contribution to E2= -0.2452417279D-16
Leave Link 801 at Wed Mar 27 12:43:44 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= 5 LenV= 33373813
LASXX= 1195 LTotXX= 1195 LenRXX= 1195
LTotAB= 1683 MaxLAS= 16150 LenRXY= 16150
NonZer= 18190 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 738241
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= 33373813
LASXX= 1195 LTotXX= 1195 LenRXX= 16150
LTotAB= 840 MaxLAS= 16150 LenRXY= 840
NonZer= 18190 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 737886
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 = 0.1377419505D-03 E2= -0.5655808155D-03
alpha-beta T2 = 0.2688387927D-01 E2= -0.2378014448D-01
beta-beta T2 = 0.1377419505D-03 E2= -0.5655808155D-03
ANorm= 0.1013488709D+01
E2 = -0.2491130611D-01 EUMP2 = -0.19963320826547D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.19960829696D+03 E(PMP2)= -0.19963320827D+03
Leave Link 804 at Wed Mar 27 12:43:44 2019, MaxMem= 33554432 cpu: 0.3
(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=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= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.76819855D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 5.8071344D-03 conv= 1.00D-05.
RLE energy= -0.0243057312
E3= -0.70613228D-02 EROMP3= -0.19964026959D+03
E4(SDQ)= -0.25962256D-02 ROMP4(SDQ)= -0.19964286581D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.24290643E-01 E(Corr)= -199.63258760
NORM(A)= 0.10127139D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 8.1638311D-02 conv= 1.00D-05.
RLE energy= -0.0247206868
DE(Corr)= -0.31159370E-01 E(CORR)= -199.63945633 Delta=-6.87D-03
NORM(A)= 0.10132749D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 7.8559336D-02 conv= 1.00D-05.
RLE energy= -0.0212559247
DE(Corr)= -0.31324384E-01 E(CORR)= -199.63962134 Delta=-1.65D-04
NORM(A)= 0.10090037D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.0075186D-01 conv= 1.00D-05.
RLE energy= -0.0319622808
DE(Corr)= -0.29821089E-01 E(CORR)= -199.63811805 Delta= 1.50D-03
NORM(A)= 0.10266332D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.9673198D-02 conv= 1.00D-05.
RLE energy= -0.0379866408
DE(Corr)= -0.34463632E-01 E(CORR)= -199.64276059 Delta=-4.64D-03
NORM(A)= 0.10419616D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.2393445D-02 conv= 1.00D-05.
RLE energy= -0.0361435787
DE(Corr)= -0.36939722E-01 E(CORR)= -199.64523668 Delta=-2.48D-03
NORM(A)= 0.10368392D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.4362752D-04 conv= 1.00D-05.
RLE energy= -0.0362265967
DE(Corr)= -0.36189789E-01 E(CORR)= -199.64448675 Delta= 7.50D-04
NORM(A)= 0.10370737D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.9921078D-05 conv= 1.00D-05.
RLE energy= -0.0362286450
DE(Corr)= -0.36225626E-01 E(CORR)= -199.64452259 Delta=-3.58D-05
NORM(A)= 0.10370797D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.5570332D-05 conv= 1.00D-05.
RLE energy= -0.0362253400
DE(Corr)= -0.36226687E-01 E(CORR)= -199.64452365 Delta=-1.06D-06
NORM(A)= 0.10370701D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.9182079D-06 conv= 1.00D-05.
RLE energy= -0.0362251557
DE(Corr)= -0.36225236E-01 E(CORR)= -199.64452219 Delta= 1.45D-06
NORM(A)= 0.10370695D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.3168244D-07 conv= 1.00D-05.
RLE energy= -0.0362251427
DE(Corr)= -0.36225151E-01 E(CORR)= -199.64452211 Delta= 8.51D-08
NORM(A)= 0.10370694D+01
CI/CC converged in 11 iterations to DelEn= 8.51D-08 Conv= 1.00D-07 ErrA1= 5.32D-07 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 6 6 9 9 -0.114439D+00
ABAB 6 6 8 8 -0.114439D+00
ABAB 6 6 7 7 -0.114439D+00
Largest amplitude= 1.14D-01
Time for triples= 5.52 seconds.
T4(CCSD)= -0.17356106D-03
T5(CCSD)= -0.21459438D-05
CCSD(T)= -0.19964469782D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 12:44:05 2019, MaxMem= 33554432 cpu: 13.0
(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 12:44:05 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-pVDZ\Mg1\LOOS\27-Mar-2019\0\
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0,
1\Mg\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-199.608297\MP2=-199.633
2083\MP3=-199.6402696\PUHF=-199.608297\PMP2-0=-199.6332083\MP4SDQ=-199
.6428658\CCSD=-199.6445221\CCSD(T)=-199.6446978\RMSD=4.298e-09\PG=OH [
O(Mg1)]\\@
Money is a good servant but a bad master.
-- French Proverb
Job cpu time: 0 days 0 hours 0 minutes 15.1 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 12:44:05 2019.

2
G09/Mixed_core/Atoms/vdz/N.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,4
N

8
G09/Mixed_core/Atoms/vdz/N.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,4
N

781
G09/Mixed_core/Atoms/vdz/N.out Normal file
View File

@ -0,0 +1,781 @@
Entering Gaussian System, Link 0=g09
Input=N.inp
Output=N.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1690.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1691.
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 11:19:11 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 4
N
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= 14
AtmWgt= 14.0030740
NucSpn= 2
AtZEff= 0.0000000
NQMom= 2.0440000
NMagM= 0.4037610
AtZNuc= 7.0000000
Leave Link 101 at Wed Mar 27 11:19:12 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 7 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry N(4)
Framework group OH[O(N)]
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 7 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 11:19:12 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: 2 primitive shells out of 22 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.9046000000D+04 0.7017087426D-03
0.1357000000D+04 0.5402998803D-02
0.3093000000D+03 0.2747295103D-01
0.8773000000D+02 0.1035145797D+00
0.2856000000D+02 0.2795865786D+00
0.1021000000D+02 0.4513172405D+00
0.3838000000D+01 0.2806268749D+00
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.9046000000D+04 0.7774467966D-05
0.3093000000D+03 0.3007420716D-03
0.8773000000D+02 -0.2800165487D-02
0.2856000000D+02 -0.9897085049D-02
0.1021000000D+02 -0.1143311135D+00
0.3838000000D+01 -0.1181623826D+00
0.7466000000D+00 0.1097868854D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.2248000000D+00 0.1000000000D+01
Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.2185000000D+00 0.1000000000D+01
Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.8170000000D+00 0.1000000000D+01
There are 6 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 2 symmetry adapted cartesian basis functions of B1U symmetry.
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 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 2 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
5 alpha electrons 2 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 11:19:12 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= 14 RedAO= T EigKep= 5.77D-01 NBF= 5 1 1 1 0 2 2 2
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
Leave Link 302 at Wed Mar 27 11:19:12 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 11:19:12 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -54.1284620221583
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G)
The electronic state of the initial guess is 4-A1G.
Leave Link 401 at Wed Mar 27 11:19:13 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=855092.
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
LenX= 33530566 LenY= 33529684
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -54.3795573333220
DIIS: error= 6.10D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -54.3795573333220 IErMin= 1 ErrMin= 6.10D-02
ErrMax= 6.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-02 BMatP= 2.41D-02
IDIUse=3 WtCom= 3.90D-01 WtEn= 6.10D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.054 Goal= None Shift= 0.000
GapD= 1.054 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=8.78D-03 MaxDP=6.65D-02 OVMax= 2.08D-02
Cycle 2 Pass 1 IDiag 1:
E= -54.3872860692760 Delta-E= -0.007728735954 Rises=F Damp=F
DIIS: error= 1.05D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -54.3872860692760 IErMin= 2 ErrMin= 1.05D-02
ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-03 BMatP= 2.41D-02
IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01
Coeff-Com: 0.174D+00 0.826D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.156D+00 0.844D+00
Gap= 1.048 Goal= None Shift= 0.000
RMSDP=2.83D-03 MaxDP=2.19D-02 DE=-7.73D-03 OVMax= 7.58D-03
Cycle 3 Pass 1 IDiag 1:
E= -54.3883821690246 Delta-E= -0.001096099749 Rises=F Damp=F
DIIS: error= 1.79D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -54.3883821690246 IErMin= 3 ErrMin= 1.79D-03
ErrMax= 1.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.85D-05 BMatP= 1.61D-03
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.79D-02
Coeff-Com: -0.105D-01 0.123D+00 0.888D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.104D-01 0.120D+00 0.890D+00
Gap= 1.050 Goal= None Shift= 0.000
RMSDP=4.09D-04 MaxDP=3.21D-03 DE=-1.10D-03 OVMax= 9.99D-04
Cycle 4 Pass 1 IDiag 1:
E= -54.3884142341993 Delta-E= -0.000032065175 Rises=F Damp=F
DIIS: error= 1.96D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -54.3884142341993 IErMin= 4 ErrMin= 1.96D-05
ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-09 BMatP= 4.85D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.289D-02-0.339D-01-0.237D+00 0.127D+01
Coeff: 0.289D-02-0.339D-01-0.237D+00 0.127D+01
Gap= 1.050 Goal= None Shift= 0.000
RMSDP=4.88D-06 MaxDP=4.80D-05 DE=-3.21D-05 OVMax= 2.69D-05
Cycle 5 Pass 1 IDiag 1:
E= -54.3884142370218 Delta-E= -0.000000002822 Rises=F Damp=F
DIIS: error= 1.19D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -54.3884142370218 IErMin= 5 ErrMin= 1.19D-07
ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-13 BMatP= 3.03D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01
Coeff: -0.433D-06 0.209D-04 0.181D-03-0.164D-03 0.100D+01
Gap= 1.050 Goal= None Shift= 0.000
RMSDP=2.10D-08 MaxDP=1.72D-07 DE=-2.82D-09 OVMax= 3.62D-08
Cycle 6 Pass 1 IDiag 1:
E= -54.3884142370219 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 8.85D-11 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -54.3884142370219 IErMin= 6 ErrMin= 8.85D-11
ErrMax= 8.85D-11 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-19 BMatP= 1.63D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 6 BigCof= 0.00 CofMax= 10.00 Det=-2.66D-28
Inversion failed. Reducing to 5 matrices.
Coeff-Com: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00
Coeff: 0.971D-09-0.785D-08-0.496D-05 0.106D-02 0.999D+00
Gap= 1.050 Goal= None Shift= 0.000
RMSDP=2.59D-11 MaxDP=1.92D-10 DE=-8.53D-14 OVMax= 8.11D-11
SCF Done: E(ROHF) = -54.3884142370 A.U. after 6 cycles
NFock= 6 Conv=0.26D-10 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
<L.S>= 0.000000000000E+00
KE= 5.438818335516D+01 PE=-1.283379681126D+02 EE= 1.956137052044D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 3.7500, after 3.7500
Leave Link 502 at Wed Mar 27 11:19:13 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>= 1.5000 <S**2>= 3.7500 S= 1.5000
ExpMin= 2.19D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 7.54D-05
Largest core mixing into a valence orbital is 2.02D-05
Largest valence mixing into a core orbital is 1.72D-04
Largest core mixing into a valence orbital is 1.17D-04
Range of M.O.s used for correlation: 2 14
NBasis= 14 NAE= 5 NBE= 2 NFC= 1 NFV= 0
NROrb= 13 NOA= 4 NOB= 1 NVA= 9 NVB= 12
Singles contribution to E2= -0.1724185031D-02
Leave Link 801 at Wed Mar 27 11:19:13 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33387602
LASXX= 405 LTotXX= 405 LenRXX= 405
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
NonZer= 7332 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 727541
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(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= 33387602
LASXX= 126 LTotXX= 126 LenRXX= 1560
LTotAB= 93 MaxLAS= 1560 LenRXY= 93
NonZer= 1833 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 722549
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 = 0.5767911165D-02 E2= -0.2149795047D-01
alpha-beta T2 = 0.1390207399D-01 E2= -0.4983215356D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1010220879D+01
E2 = -0.7305428906D-01 EUMP2 = -0.54461468526085D+02
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
E(PUHF)= -0.54388414237D+02 E(PMP2)= -0.54461468526D+02
Leave Link 804 at Wed Mar 27 11:19:14 2019, MaxMem= 33554432 cpu: 0.2
(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=828711.
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= 105 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= 14
NAB= 4 NAA= 6 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
MP4(R+Q)= 0.15259515D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 5.9487988D-03 conv= 1.00D-05.
RLE energy= -0.0720256648
E3= -0.14206278D-01 EROMP3= -0.54475674804D+02
E4(SDQ)= -0.20633624D-02 ROMP4(SDQ)= -0.54477738166D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.72009826E-01 E(Corr)= -54.460424063
NORM(A)= 0.10099150D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 8.1074335D-02 conv= 1.00D-05.
RLE energy= -0.0734765597
DE(Corr)= -0.86010600E-01 E(CORR)= -54.474424837 Delta=-1.40D-02
NORM(A)= 0.10103254D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 7.4400726D-02 conv= 1.00D-05.
RLE energy= 0.0400342716
DE(Corr)= -0.86285568E-01 E(CORR)= -54.474699805 Delta=-2.75D-04
NORM(A)= 0.10092941D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 5.8392449D-01 conv= 1.00D-05.
RLE energy= -0.0826959822
DE(Corr)= -0.60744566E-01 E(CORR)= -54.449158803 Delta= 2.55D-02
NORM(A)= 0.10131918D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 3.1396479D-02 conv= 1.00D-05.
RLE energy= -0.0985064582
DE(Corr)= -0.88112081E-01 E(CORR)= -54.476526318 Delta=-2.74D-02
NORM(A)= 0.10190402D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 4.2851531D-02 conv= 1.00D-05.
RLE energy= -0.0892516227
DE(Corr)= -0.91108991E-01 E(CORR)= -54.479523228 Delta=-3.00D-03
NORM(A)= 0.10154618D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 6.5378077D-04 conv= 1.00D-05.
RLE energy= -0.0893753035
DE(Corr)= -0.89359727E-01 E(CORR)= -54.477773964 Delta= 1.75D-03
NORM(A)= 0.10155089D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 6.1486308D-05 conv= 1.00D-05.
RLE energy= -0.0893960722
DE(Corr)= -0.89385372E-01 E(CORR)= -54.477799609 Delta=-2.56D-05
NORM(A)= 0.10155168D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 3.8870653D-05 conv= 1.00D-05.
RLE energy= -0.0893880713
DE(Corr)= -0.89389641E-01 E(CORR)= -54.477803878 Delta=-4.27D-06
NORM(A)= 0.10155138D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 6.4201782D-07 conv= 1.00D-05.
RLE energy= -0.0893879692
DE(Corr)= -0.89387989E-01 E(CORR)= -54.477802226 Delta= 1.65D-06
NORM(A)= 0.10155138D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 6.9301403D-08 conv= 1.00D-05.
RLE energy= -0.0893879678
DE(Corr)= -0.89387968E-01 E(CORR)= -54.477802205 Delta= 2.06D-08
NORM(A)= 0.10155138D+01
CI/CC converged in 11 iterations to DelEn= 2.06D-08 Conv= 1.00D-07 ErrA1= 6.93D-08 Conv= 1.00D-05
Largest amplitude= 3.96D-02
Time for triples= 0.65 seconds.
T4(CCSD)= -0.63249250D-03
T5(CCSD)= 0.17618923D-05
CCSD(T)= -0.54478432936D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 11:19:21 2019, MaxMem= 33554432 cpu: 3.7
(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)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G) (T2G)
(EG)
The electronic state is 4-A1G.
Alpha occ. eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237
Alpha virt. eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668
Alpha virt. eigenvalues -- 1.94668 1.94668 1.94668 1.94668
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -15.67055 -1.14872 -0.56237 -0.56237 -0.56237
1 1 N 1S 0.99764 -0.22253 0.00000 0.00000 0.00000
2 2S 0.01354 0.50008 0.00000 0.00000 0.00000
3 3S -0.00347 0.57881 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.67768 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.67768
6 4PZ 0.00000 0.00000 0.67768 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.46221 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.46221
9 5PZ 0.00000 0.00000 0.46221 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V
Eigenvalues -- 0.88043 0.88043 0.88043 0.98757 1.94668
1 1 N 1S 0.00000 0.00000 0.00000 -0.06783 0.00000
2 2S 0.00000 0.00000 0.00000 1.58436 0.00000
3 3S 0.00000 0.00000 0.00000 -1.54467 0.00000
4 4PX 0.00000 0.00000 -0.95687 0.00000 0.00000
5 4PY 0.00000 -0.95687 0.00000 0.00000 0.00000
6 4PZ -0.95687 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 1.07759 0.00000 0.00000
8 5PY 0.00000 1.07759 0.00000 0.00000 0.00000
9 5PZ 1.07759 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.99798
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.06348
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
(T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 1.94668 1.94668 1.94668 1.94668
1 1 N 1S 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.06348
11 6D+1 0.00000 1.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 1.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.99798
14 6D-2 1.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.04481
2 2S -0.09778 0.25026
3 3S -0.13227 0.28940 0.33504
4 4PX 0.00000 0.00000 0.00000 0.45925
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31323 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31323
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.45925
7 5PX 0.00000 0.21364
8 5PY 0.00000 0.00000 0.21364
9 5PZ 0.31323 0.00000 0.00000 0.21364
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.04481
2 2S -0.09778 0.25026
3 3S -0.13227 0.28940 0.33504
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.08963
2 2S -0.04232 0.50052
3 3S -0.04807 0.46029 0.67007
4 4PX 0.00000 0.00000 0.00000 0.45925
5 4PY 0.00000 0.00000 0.00000 0.00000 0.45925
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.16356 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.16356
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.45925
7 5PX 0.00000 0.21364
8 5PY 0.00000 0.00000 0.21364
9 5PZ 0.16356 0.00000 0.00000 0.21364
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.99923 0.99962 0.99962 0.00000
2 2S 0.91848 0.45924 0.45924 0.00000
3 3S 1.08228 0.54114 0.54114 0.00000
4 4PX 0.62280 0.62280 0.00000 0.62280
5 4PY 0.62280 0.62280 0.00000 0.62280
6 4PZ 0.62280 0.62280 0.00000 0.62280
7 5PX 0.37720 0.37720 0.00000 0.37720
8 5PY 0.37720 0.37720 0.00000 0.37720
9 5PZ 0.37720 0.37720 0.00000 0.37720
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 N 7.000000
Atomic-Atomic Spin Densities.
1
1 N 3.000000
Mulliken charges and spin densities:
1 2
1 N 0.000000 3.000000
Sum of Mulliken charges = 0.00000 3.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 3.000000
Electronic spatial extent (au): <R**2>= 11.8610
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= -5.3178 YY= -5.3178 ZZ= -5.3178
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= -4.3034 YYYY= -4.3034 ZZZZ= -4.3034 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.4345 XXZZ= -1.4345 YYZZ= -1.4345
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.283379681135D+02 KE= 5.438818335516D+01
Symmetry AG KE= 4.877155162659D+01
Symmetry B1G KE= 4.656406044131D-61
Symmetry B2G KE= 4.300068352712D-61
Symmetry B3G KE= 4.018371778675D-61
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 1.872210576190D+00
Symmetry B2U KE= 1.872210576190D+00
Symmetry B3U KE= 1.872210576190D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -15.670548 22.156698
2 (A1G)--O -1.148719 2.229078
3 (T1U)--O -0.562370 1.872211
4 (T1U)--O -0.562370 1.872211
5 (T1U)--O -0.562370 1.872211
6 (T1U)--V 0.880431 2.619158
7 (T1U)--V 0.880431 2.619158
8 (T1U)--V 0.880431 2.619158
9 (A1G)--V 0.987567 2.874541
10 (EG)--V 1.946683 2.859500
11 (T2G)--V 1.946683 2.859500
12 (T2G)--V 1.946683 2.859500
13 (T2G)--V 1.946683 2.859500
14 (EG)--V 1.946683 2.859500
Total kinetic energy from orbitals= 6.000481508373D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 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 0.0000 1.0000 0.0000
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Bcc 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 11:19:21 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\N1(4)\LOOS\27-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,4\N\\Version=ES64L-G09R
evD.01\State=4-A1G\HF=-54.3884142\MP2=-54.4614685\MP3=-54.4756748\PUHF
=-54.3884142\PMP2-0=-54.4614685\MP4SDQ=-54.4777382\CCSD=-54.4778022\CC
SD(T)=-54.4784329\RMSD=2.593e-11\PG=OH [O(N1)]\\@
NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A
SHORTER TIME THAN CHEMISTRY.
-- MARTIN HEINRICH KLOPROTH, 1791
(FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN)
Job cpu time: 0 days 0 hours 0 minutes 5.8 seconds.
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 11:19:21 2019.

2
G09/Mixed_core/Atoms/vdz/Na.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,2
Na

8
G09/Mixed_core/Atoms/vdz/Na.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,2
Na

912
G09/Mixed_core/Atoms/vdz/Na.out Normal file
View File

@ -0,0 +1,912 @@
Entering Gaussian System, Link 0=g09
Input=Na.inp
Output=Na.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41745/Gau-2308.inp" -scrdir="/mnt/beegfs/tmpdir/41745/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2309.
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-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=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 12:44:18 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Na
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= 23
AtmWgt= 22.9897697
NucSpn= 3
AtZEff= 0.0000000
NQMom= 10.4000000
NMagM= 2.2175200
AtZNuc= 11.0000000
Leave Link 101 at Wed Mar 27 12:44:18 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 11 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Na(2)
Framework group OH[O(Na)]
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 11 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 12:44:18 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 Na1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.3170000000D+05 0.4576968739D-03
0.4755000000D+04 0.3541553722D-02
0.1082000000D+04 0.1821428338D-01
0.3064000000D+03 0.7147404359D-01
0.9953000000D+02 0.2117356273D+00
0.3542000000D+02 0.4147602122D+00
0.1330000000D+02 0.3709987233D+00
0.4392000000D+01 0.6338688302D-01
0.5889000000D+00 0.6939680803D-02
Atom Na1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1082000000D+04 -0.4526150790D-04
0.3064000000D+03 -0.5966383369D-03
0.9953000000D+02 -0.5970014817D-02
0.3542000000D+02 -0.3483655995D-01
0.1330000000D+02 -0.9981709905D-01
0.4392000000D+01 0.9835167592D-01
0.1676000000D+01 0.5860734427D+00
0.5889000000D+00 0.4323455809D+00
Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1082000000D+04 0.1131296858D-04
0.3064000000D+03 -0.4558907345D-04
0.3542000000D+02 -0.1922093388D-02
0.1330000000D+02 -0.1365091354D-02
0.4392000000D+01 -0.4329042791D-02
0.1676000000D+01 0.1538630902D-01
0.5889000000D+00 -0.1890802127D+00
0.5640000000D-01 0.1064412228D+01
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.2307000000D-01 0.1000000000D+01
Atom Na1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.1381000000D+03 0.5803313987D-02
0.3224000000D+02 0.4162329754D-01
0.9985000000D+01 0.1630754189D+00
0.3484000000D+01 0.3598154996D+00
0.1231000000D+01 0.4506550210D+00
0.4177000000D+00 0.2276666773D+00
Atom Na1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.3224000000D+02 0.2244409400D-03
0.9985000000D+01 -0.1037541740D-02
0.3484000000D+01 0.1672012306D-02
0.1231000000D+01 -0.1614034108D-01
0.4177000000D+00 0.1370817258D-01
0.6513000000D-01 0.9966411495D+00
Atom Na1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.2053000000D-01 0.1000000000D+01
Atom Na1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.9730000000D-01 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 5 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 12:44:19 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= 3.46D-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 12:44:19 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 12:44:19 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+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= -161.623665963404
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 2-A1G.
Leave Link 401 at Wed Mar 27 12:44:19 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= -161.849538018426
DIIS: error= 1.20D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -161.849538018426 IErMin= 1 ErrMin= 1.20D-02
ErrMax= 1.20D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-03 BMatP= 2.76D-03
IDIUse=3 WtCom= 8.80D-01 WtEn= 1.20D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.092 Goal= None Shift= 0.000
GapD= 0.092 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=3.65D-03 MaxDP=2.22D-02 OVMax= 9.30D-03
Cycle 2 Pass 1 IDiag 1:
E= -161.850353679259 Delta-E= -0.000815660833 Rises=F Damp=T
DIIS: error= 8.98D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -161.850353679259 IErMin= 2 ErrMin= 8.98D-03
ErrMax= 8.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 2.76D-03
IDIUse=3 WtCom= 9.10D-01 WtEn= 8.98D-02
Coeff-Com: -0.319D+01 0.419D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.291D+01 0.391D+01
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=2.95D-03 MaxDP=1.68D-02 DE=-8.16D-04 OVMax= 5.32D-04
Cycle 3 Pass 1 IDiag 1:
E= -161.853019765186 Delta-E= -0.002666085927 Rises=F Damp=F
DIIS: error= 3.30D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -161.853019765186 IErMin= 3 ErrMin= 3.30D-04
ErrMax= 3.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-06 BMatP= 1.60D-03
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.30D-03
Coeff-Com: -0.171D+00 0.192D+00 0.979D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.171D+00 0.192D+00 0.979D+00
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=1.15D-04 MaxDP=1.33D-03 DE=-2.67D-03 OVMax= 2.46D-04
Cycle 4 Pass 1 IDiag 1:
E= -161.853026584319 Delta-E= -0.000006819133 Rises=F Damp=F
DIIS: error= 2.84D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -161.853026584319 IErMin= 4 ErrMin= 2.84D-05
ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-09 BMatP= 2.03D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.365D-01 0.505D-01-0.132D+00 0.112D+01
Coeff: -0.365D-01 0.505D-01-0.132D+00 0.112D+01
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=9.10D-06 MaxDP=1.25D-04 DE=-6.82D-06 OVMax= 1.79D-05
Cycle 5 Pass 1 IDiag 1:
E= -161.853026641325 Delta-E= -0.000000057005 Rises=F Damp=F
DIIS: error= 4.40D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -161.853026641325 IErMin= 5 ErrMin= 4.40D-06
ErrMax= 4.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 8.20D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01
Coeff: -0.365D-02 0.484D-02-0.920D-02-0.410D-01 0.105D+01
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=1.49D-06 MaxDP=1.69D-05 DE=-5.70D-08 OVMax= 2.26D-06
Cycle 6 Pass 1 IDiag 1:
E= -161.853026642250 Delta-E= -0.000000000925 Rises=F Damp=F
DIIS: error= 4.29D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -161.853026642250 IErMin= 6 ErrMin= 4.29D-07
ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-12 BMatP= 2.02D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01
Coeff: -0.138D-03 0.190D-03-0.231D-03 0.785D-02-0.155D+00 0.115D+01
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=1.85D-07 MaxDP=2.33D-06 DE=-9.25D-10 OVMax= 1.93D-07
Cycle 7 Pass 1 IDiag 1:
E= -161.853026642259 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 1.69D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -161.853026642259 IErMin= 7 ErrMin= 1.69D-08
ErrMax= 1.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-15 BMatP= 1.87D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01
Coeff-Com: 0.103D+01
Coeff: -0.275D-05 0.370D-05-0.181D-05-0.236D-04-0.821D-03-0.295D-01
Coeff: 0.103D+01
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=7.62D-09 MaxDP=9.66D-08 DE=-8.70D-12 OVMax= 7.85D-09
SCF Done: E(ROHF) = -161.853026642 A.U. after 7 cycles
NFock= 7 Conv=0.76D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.618442173908D+02 PE=-3.897121852073D+02 EE= 6.601494117425D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 12:44:20 2019, MaxMem= 33554432 cpu: 0.3
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+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 1.45D-05
Largest core mixing into a valence orbital is 1.38D-05
Largest valence mixing into a core orbital is 1.43D-05
Largest core mixing into a valence orbital is 1.37D-05
Range of M.O.s used for correlation: 2 18
NBasis= 18 NAE= 6 NBE= 5 NFC= 1 NFV= 0
NROrb= 17 NOA= 5 NOB= 4 NVA= 12 NVB= 13
Singles contribution to E2= -0.2429830295D-04
Leave Link 801 at Wed Mar 27 12:44:20 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= 5 LenV= 33373702
LASXX= 1195 LTotXX= 1195 LenRXX= 1195
LTotAB= 1683 MaxLAS= 16150 LenRXY= 16150
NonZer= 18190 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 738241
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= 4 LenV= 33373702
LASXX= 1015 LTotXX= 1015 LenRXX= 12920
LTotAB= 684 MaxLAS= 12920 LenRXY= 684
NonZer= 14552 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 734500
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
(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 = 0.7819316810D-04 E2= -0.2018526965D-03
alpha-beta T2 = 0.2564168088D-03 E2= -0.7809015746D-03
beta-beta T2 = 0.3748986968D-04 E2= -0.1368882548D-03
ANorm= 0.1000193392D+01
E2 = -0.1143940829D-02 EUMP2 = -0.16185417058309D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.16185302664D+03 E(PMP2)= -0.16185417058D+03
Leave Link 804 at Wed Mar 27 12:44:21 2019, MaxMem= 33554432 cpu: 0.4
(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=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= 56
NAB= 20 NAA= 10 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
MP4(R+Q)= -0.22993558D-04
Maximum subspace dimension= 5
Norm of the A-vectors is 2.2264678D-05 conv= 1.00D-05.
RLE energy= -0.0011439813
E3= 0.23078948D-04 EROMP3= -0.16185414750D+03
E4(SDQ)= -0.39309621D-04 ROMP4(SDQ)= -0.16185418681D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.11439813E-02 E(Corr)= -161.85417062
NORM(A)= 0.10001934D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.3498758D-02 conv= 1.00D-05.
RLE energy= -0.0011438685
DE(Corr)= -0.11204559E-02 E(CORR)= -161.85414710 Delta= 2.35D-05
NORM(A)= 0.10001934D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.3430566D-02 conv= 1.00D-05.
RLE energy= -0.0011452165
DE(Corr)= -0.11206445E-02 E(CORR)= -161.85414729 Delta=-1.89D-07
NORM(A)= 0.10001948D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.2611261D-02 conv= 1.00D-05.
RLE energy= -0.0011350448
DE(Corr)= -0.11232385E-02 E(CORR)= -161.85414988 Delta=-2.59D-06
NORM(A)= 0.10001861D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.9669977D-02 conv= 1.00D-05.
RLE energy= -0.0011619586
DE(Corr)= -0.11010833E-02 E(CORR)= -161.85412773 Delta= 2.22D-05
NORM(A)= 0.10002261D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 5.9506363D-04 conv= 1.00D-05.
RLE energy= -0.0011629329
DE(Corr)= -0.11610152E-02 E(CORR)= -161.85418766 Delta=-5.99D-05
NORM(A)= 0.10002283D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 5.7469569D-06 conv= 1.00D-05.
RLE energy= -0.0011629139
DE(Corr)= -0.11629049E-02 E(CORR)= -161.85418955 Delta=-1.89D-06
NORM(A)= 0.10002283D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.4270737D-06 conv= 1.00D-05.
RLE energy= -0.0011629118
DE(Corr)= -0.11629122E-02 E(CORR)= -161.85418955 Delta=-7.29D-09
NORM(A)= 0.10002283D+01
CI/CC converged in 8 iterations to DelEn=-7.29D-09 Conv= 1.00D-07 ErrA1= 1.43D-06 Conv= 1.00D-05
Largest amplitude= 3.62D-03
Time for triples= 3.46 seconds.
T4(CCSD)= -0.23682368D-04
T5(CCSD)= 0.61524624D-06
CCSD(T)= -0.16185421262D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 12:44:34 2019, MaxMem= 33554432 cpu: 7.6
(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 2-A1G.
Alpha occ. eigenvalues -- -40.47959 -2.80051 -1.51928 -1.51928 -1.51928
Alpha occ. eigenvalues -- -0.18207
Alpha virt. eigenvalues -- 0.02371 0.02371 0.02371 0.10557 0.14607
Alpha virt. eigenvalues -- 0.14607 0.14607 0.26573 0.26573 0.26573
Alpha virt. eigenvalues -- 0.26573 0.26573
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -40.47959 -2.80051 -1.51928 -1.51928 -1.51928
1 1 Na 1S 1.00258 -0.24523 0.00000 0.00000 0.00000
2 2S -0.01065 1.03098 0.00000 0.00000 0.00000
3 3S -0.00041 0.01225 0.00000 0.00000 0.00000
4 4S 0.00024 -0.00568 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99881
6 5PY 0.00000 0.00000 0.99881 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.99881 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00813
9 6PY 0.00000 0.00000 0.00813 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00813 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00197
12 7PY 0.00000 0.00000 -0.00197 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 -0.00197 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 -- -0.18207 0.02371 0.02371 0.02371 0.10557
1 1 Na 1S 0.03691 0.00000 0.00000 0.00000 -0.03455
2 2S -0.19122 0.00000 0.00000 0.00000 -0.00100
3 3S 0.61663 0.00000 0.00000 0.00000 -1.99628
4 4S 0.43078 0.00000 0.00000 0.00000 2.04434
5 5PX 0.00000 0.00000 0.00000 -0.05293 0.00000
6 5PY 0.00000 -0.05293 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.05293 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.03610 0.00000
9 6PY 0.00000 0.03610 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.03610 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.97658 0.00000
12 7PY 0.00000 0.97658 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.97658 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 -- 0.14607 0.14607 0.14607 0.26573 0.26573
1 1 Na 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 -0.17546 0.00000 0.00000
6 5PY -0.17546 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.17546 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 1.36992 0.00000 0.00000
9 6PY 1.36992 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 1.36992 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.93977 0.00000 0.00000
12 7PY -0.93977 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.93977 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.99837 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.05703 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18
(T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 0.26573 0.26573 0.26573
1 1 Na 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 -0.05703
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 1.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.99837
18 8D-2 0.00000 1.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Na 1S 1.06667
2 2S -0.27056 1.09960
3 3S 0.01934 -0.10528 0.38038
4 4S 0.01753 -0.08823 0.26556 0.18560
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99762
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 0.00812
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 -0.00197
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 0.99762
7 5PZ 0.00000 0.99762
8 6PX 0.00000 0.00000 0.00007
9 6PY 0.00812 0.00000 0.00000 0.00007
10 6PZ 0.00000 0.00812 0.00000 0.00000 0.00007
11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
12 7PY -0.00197 0.00000 0.00000 -0.00002 0.00000
13 7PZ 0.00000 -0.00197 0.00000 0.00000 -0.00002
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 Na 1S 1.06531
2 2S -0.26351 1.06304
3 3S -0.00342 0.01264 0.00015
4 4S 0.00163 -0.00586 -0.00007 0.00003
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99762
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 0.00812
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 -0.00197
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 0.99762
7 5PZ 0.00000 0.99762
8 6PX 0.00000 0.00000 0.00007
9 6PY 0.00812 0.00000 0.00000 0.00007
10 6PZ 0.00000 0.00812 0.00000 0.00000 0.00007
11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
12 7PY -0.00197 0.00000 0.00000 -0.00002 0.00000
13 7PZ 0.00000 -0.00197 0.00000 0.00000 -0.00002
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 Na 1S 2.13199
2 2S -0.13243 2.16264
3 3S 0.00005 -0.01545 0.38053
4 4S 0.00038 -0.01594 0.23300 0.18563
5 5PX 0.00000 0.00000 0.00000 0.00000 1.99523
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 0.00251
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 -0.00018
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 1.99523
7 5PZ 0.00000 1.99523
8 6PX 0.00000 0.00000 0.00013
9 6PY 0.00251 0.00000 0.00000 0.00013
10 6PZ 0.00000 0.00251 0.00000 0.00000 0.00013
11 7PX 0.00000 0.00000 -0.00002 0.00000 0.00000
12 7PY -0.00018 0.00000 0.00000 -0.00002 0.00000
13 7PZ 0.00000 -0.00018 0.00000 0.00000 -0.00002
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 0.00001
12 7PY 0.00000 0.00001
13 7PZ 0.00000 0.00000 0.00001
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 Na 1S 1.99999 1.00000 0.99999 0.00000
2 2S 1.99881 1.00000 0.99881 0.00119
3 3S 0.59813 0.59594 0.00219 0.59376
4 4S 0.40307 0.40406 -0.00099 0.40505
5 5PX 1.99757 0.99878 0.99878 0.00000
6 5PY 1.99757 0.99878 0.99878 0.00000
7 5PZ 1.99757 0.99878 0.99878 0.00000
8 6PX 0.00262 0.00131 0.00131 0.00000
9 6PY 0.00262 0.00131 0.00131 0.00000
10 6PZ 0.00262 0.00131 0.00131 0.00000
11 7PX -0.00019 -0.00009 -0.00009 0.00000
12 7PY -0.00019 -0.00009 -0.00009 0.00000
13 7PZ -0.00019 -0.00009 -0.00009 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 Na 11.000000
Atomic-Atomic Spin Densities.
1
1 Na 1.000000
Mulliken charges and spin densities:
1 2
1 Na 0.000000 1.000000
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Na 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 27.1375
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= -12.1670 YY= -12.1670 ZZ= -12.1670
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= -56.8648 YYYY= -56.8648 ZZZZ= -56.8648 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -18.9549 XXZZ= -18.9549 YYZZ= -18.9549
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-3.897121855354D+02 KE= 1.618442173908D+02
Symmetry AG KE= 1.265016527991D+02
Symmetry B1G KE= 2.336492334384D-61
Symmetry B2G KE= 2.531264198665D-61
Symmetry B3G KE= 2.527005677590D-61
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 1.178085486389D+01
Symmetry B2U KE= 1.178085486389D+01
Symmetry B3U KE= 1.178085486389D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -40.479593 56.271940
2 (A1G)--O -2.800515 6.843948
3 (T1U)--O -1.519281 5.890427
4 (T1U)--O -1.519281 5.890427
5 (T1U)--O -1.519281 5.890427
6 (A1G)--O -0.182072 0.269877
7 (T1U)--V 0.023711 0.068896
8 (T1U)--V 0.023711 0.068896
9 (T1U)--V 0.023711 0.068896
10 (A1G)--V 0.105569 0.230090
11 (T1U)--V 0.146065 0.394625
12 (T1U)--V 0.146065 0.394625
13 (T1U)--V 0.146065 0.394625
14 (EG)--V 0.265731 0.340550
15 (T2G)--V 0.265731 0.340550
16 (T2G)--V 0.265731 0.340550
17 (T2G)--V 0.265731 0.340550
18 (EG)--V 0.265731 0.340550
Total kinetic energy from orbitals= 1.621140940674D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Na(23) 0.51728 611.95372 218.36030 204.12579
--------------------------------------------------------
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 Na(23) 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 12:44:35 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Na1(2)\LOOS\27-Mar-2019
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\
\0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8530266\MP2=-161
.8541706\MP3=-161.8541475\PUHF=-161.8530266\PMP2-0=-161.8541706\MP4SDQ
=-161.8541868\CCSD=-161.8541896\CCSD(T)=-161.8542126\RMSD=7.616e-09\PG
=OH [O(Na1)]\\@
THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS,
AND HAVE NOT LOVE,
I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL.
AND THOUGH I HAVE THE GIFT OF PROPHECY,
AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE.
AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS,
AND HAVE NOT LOVE, I AM NOTHING.
AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR,
AND THOUGH I GIVE MY BODY TO BE BURNED,
AND HAVE NOT LOVE IT PROFITETH ME NOTHING.
LOVE SUFFERETH LONG, AND IS KIND,
LOVE ENVIETH NOT,
LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP,
DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN,
IS NOT EASILY PROVOKED, THINKETH NO EVIL,
REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH,
BEARETH ALL THINGS, BELIEVETH ALL THINGS,
HOPETH ALL THINGS, ENDURETH ALL THINGS.
LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL,
WHETHER THERE BE TONGUES, THEY SHALL CEASE,
WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY.
FOR WE KNOW IN PART, AND WE PROPHESY IN PART.
BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART
SHALL BE DONE AWAY.
WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD,
I THOUGHT AS A CHILD.
BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS.
FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE.
NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN.
AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE.
BUT THE GREATEST OF THESE IS LOVE.
I CORINTHIANS 13
Job cpu time: 0 days 0 hours 0 minutes 10.2 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 12:44:35 2019.

2
G09/Mixed_core/Atoms/vdz/O.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,3
O

8
G09/Mixed_core/Atoms/vdz/O.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,3
O

791
G09/Mixed_core/Atoms/vdz/O.out Normal file
View File

@ -0,0 +1,791 @@
Entering Gaussian System, Link 0=g09
Input=O.inp
Output=O.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1694.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1695.
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 11:19:24 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
O
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= 16
AtmWgt= 15.9949146
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 8.0000000
Leave Link 101 at Wed Mar 27 11:19:25 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 8 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry O(3)
Framework group OH[O(O)]
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 8 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 11:19:25 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: 2 primitive shells out of 22 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.1185000000D+01 0.1000000000D+01
There are 6 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 2 symmetry adapted cartesian basis functions of B1U symmetry.
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 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 2 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
5 alpha electrons 3 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 11:19:25 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= 14 RedAO= T EigKep= 5.84D-01 NBF= 5 1 1 1 0 2 2 2
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
Leave Link 302 at Wed Mar 27 11:19:25 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 11:19:25 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -74.5907787606431
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G)
Leave Link 401 at Wed Mar 27 11:19:26 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=855092.
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
LenX= 33530566 LenY= 33529684
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= 105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -74.7829191244388
DIIS: error= 6.44D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -74.7829191244388 IErMin= 1 ErrMin= 6.44D-02
ErrMax= 6.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02
IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.302 Goal= None Shift= 0.000
GapD= 1.302 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.89D-03 MaxDP=4.22D-02 OVMax= 1.26D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7869932800204 Delta-E= -0.004074155582 Rises=F Damp=F
DIIS: error= 9.24D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -74.7869932800204 IErMin= 2 ErrMin= 9.24D-03
ErrMax= 9.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-04 BMatP= 2.12D-02
IDIUse=3 WtCom= 9.08D-01 WtEn= 9.24D-02
Coeff-Com: 0.831D-01 0.917D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.755D-01 0.925D+00
Gap= 1.294 Goal= None Shift= 0.000
RMSDP=1.64D-03 MaxDP=1.29D-02 DE=-4.07D-03 OVMax= 3.14D-03
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7874562606370 Delta-E= -0.000462980617 Rises=F Damp=F
DIIS: error= 2.94D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -74.7874562606370 IErMin= 3 ErrMin= 2.94D-03
ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-05 BMatP= 6.78D-04
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02
Coeff-Com: -0.191D-01 0.219D+00 0.801D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.186D-01 0.212D+00 0.806D+00
Gap= 1.296 Goal= None Shift= 0.000
RMSDP=4.65D-04 MaxDP=4.33D-03 DE=-4.63D-04 OVMax= 1.27D-03
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7875110986707 Delta-E= -0.000054838034 Rises=F Damp=F
DIIS: error= 4.66D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -74.7875110986707 IErMin= 4 ErrMin= 4.66D-04
ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 9.40D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03
Coeff-Com: 0.463D-02-0.948D-01-0.317D+00 0.141D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.461D-02-0.943D-01-0.315D+00 0.141D+01
Gap= 1.295 Goal= None Shift= 0.000
RMSDP=1.14D-04 MaxDP=9.96D-04 DE=-5.48D-05 OVMax= 1.68D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7875130745805 Delta-E= -0.000001975910 Rises=F Damp=F
DIIS: error= 2.57D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -74.7875130745805 IErMin= 5 ErrMin= 2.57D-06
ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 1.30D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
Coeff: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
Gap= 1.295 Goal= None Shift= 0.000
RMSDP=5.15D-07 MaxDP=4.29D-06 DE=-1.98D-06 OVMax= 1.33D-06
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7875130746427 Delta-E= -0.000000000062 Rises=F Damp=F
DIIS: error= 1.85D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -74.7875130746427 IErMin= 6 ErrMin= 1.85D-07
ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 8.32D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
Coeff: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
Gap= 1.295 Goal= None Shift= 0.000
RMSDP=3.12D-08 MaxDP=3.01D-07 DE=-6.22D-11 OVMax= 1.71D-07
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7875130746428 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.39D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -74.7875130746428 IErMin= 7 ErrMin= 1.39D-08
ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-15 BMatP= 1.95D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01
Coeff-Com: 0.105D+01
Coeff: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01
Coeff: 0.105D+01
Gap= 1.295 Goal= None Shift= 0.000
RMSDP=2.57D-09 MaxDP=2.37D-08 DE=-8.53D-14 OVMax= 5.30D-09
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -74.7875130746 A.U. after 7 cycles
NFock= 7 Conv=0.26D-08 -V/T= 1.9999
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 7.479160320690D+01 PE=-1.780637474974D+02 EE= 2.848463121582D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Wed Mar 27 11:19:26 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 4.69D-05
Largest core mixing into a valence orbital is 1.27D-05
Largest valence mixing into a core orbital is 8.95D-05
Largest core mixing into a valence orbital is 5.53D-05
Range of M.O.s used for correlation: 2 14
NBasis= 14 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 13 NOA= 4 NOB= 2 NVA= 9 NVB= 11
Singles contribution to E2= -0.3350905517D-02
Leave Link 801 at Wed Mar 27 11:19:26 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33387710
LASXX= 405 LTotXX= 405 LenRXX= 405
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
NonZer= 7332 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 727541
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(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= 2 LenV= 33387710
LASXX= 233 LTotXX= 233 LenRXX= 3120
LTotAB= 165 MaxLAS= 3120 LenRXY= 165
NonZer= 3666 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 724181
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.4936090541D-02 E2= -0.2302590206D-01
alpha-beta T2 = 0.1653934462D-01 E2= -0.7698836350D-01
beta-beta T2 = 0.7087546152D-03 E2= -0.3227851291D-02
ANorm= 0.1011527158D+01
E2 = -0.1065930224D+00 EUMP2 = -0.74894106097005D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.74787513075D+02 E(PMP2)= -0.74894106097D+02
Leave Link 804 at Wed Mar 27 11:19:27 2019, MaxMem= 33554432 cpu: 0.2
(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=828711.
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= 105 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= 24
NAB= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.14467316D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 5.6921483D-03 conv= 1.00D-05.
RLE energy= -0.1055707621
E3= -0.13421150D-01 EROMP3= -0.74907527247D+02
E4(SDQ)= -0.13699581D-02 ROMP4(SDQ)= -0.74908897205D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.10555993 E(Corr)= -74.893073010
NORM(A)= 0.10112883D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.4944961D-02 conv= 1.00D-05.
RLE energy= -0.1064737714
DE(Corr)= -0.11881993 E(CORR)= -74.906333008 Delta=-1.33D-02
NORM(A)= 0.10114857D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.0956872D-02 conv= 1.00D-05.
RLE energy= -0.1148352287
DE(Corr)= -0.11896264 E(CORR)= -74.906475719 Delta=-1.43D-04
NORM(A)= 0.10135000D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.2272677D-02 conv= 1.00D-05.
RLE energy= -0.1219776253
DE(Corr)= -0.12041341 E(CORR)= -74.907926481 Delta=-1.45D-03
NORM(A)= 0.10154811D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.9941881D-03 conv= 1.00D-05.
RLE energy= -0.1220010065
DE(Corr)= -0.12166467 E(CORR)= -74.909177741 Delta=-1.25D-03
NORM(A)= 0.10154960D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.8301123D-03 conv= 1.00D-05.
RLE energy= -0.1216067080
DE(Corr)= -0.12167310 E(CORR)= -74.909186170 Delta=-8.43D-06
NORM(A)= 0.10153816D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.0664200D-05 conv= 1.00D-05.
RLE energy= -0.1216054968
DE(Corr)= -0.12160578 E(CORR)= -74.909118852 Delta= 6.73D-05
NORM(A)= 0.10153811D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.9745401D-06 conv= 1.00D-05.
RLE energy= -0.1216055297
DE(Corr)= -0.12160553 E(CORR)= -74.909118608 Delta= 2.44D-07
NORM(A)= 0.10153811D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.8888348D-07 conv= 1.00D-05.
RLE energy= -0.1216055466
DE(Corr)= -0.12160554 E(CORR)= -74.909118619 Delta=-1.02D-08
NORM(A)= 0.10153811D+01
CI/CC converged in 9 iterations to DelEn=-1.02D-08 Conv= 1.00D-07 ErrA1= 6.89D-07 Conv= 1.00D-05
Largest amplitude= 5.43D-02
Time for triples= 2.28 seconds.
T4(CCSD)= -0.78028988D-03
T5(CCSD)= 0.87887713D-05
CCSD(T)= -0.74909890120D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 11:19:37 2019, MaxMem= 33554432 cpu: 5.8
(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) (?A) (?A) (?A)
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745
Alpha virt. eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919
Alpha virt. eigenvalues -- 2.76919 2.83316 2.83316 2.85441
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O O
Eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745
1 1 O 1S 0.99738 -0.22961 0.00000 0.00000 0.00000
2 2S 0.01378 0.50848 0.00000 0.00000 0.00000
3 3S -0.00296 0.57285 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.70289
5 4PY 0.00000 0.00000 0.67009 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.70289 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.44145
8 5PY 0.00000 0.00000 0.47884 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.44145 0.00000
10 6D 0 -0.00016 -0.00074 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 -0.00029 -0.00129 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V (A1G)--V (EG)--V
Eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919
1 1 O 1S 0.00000 0.00000 0.00000 -0.07759 0.00000
2 2S 0.00000 0.00000 0.00000 1.57311 0.00000
3 3S 0.00000 0.00000 0.00000 -1.53537 0.00000
4 4PX 0.00000 -0.91736 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.94158 0.00000 0.00000
6 4PZ -0.91736 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 1.06805 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 1.05181 0.00000 0.00000
9 5PZ 1.06805 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00193 0.86603
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00334 -0.50000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
(T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 2.76919 2.83316 2.83316 2.85441
1 1 O 1S 0.00000 0.00000 0.00000 0.00029
2 2S 0.00000 0.00000 0.00000 -0.00530
3 3S 0.00000 0.00000 0.00000 0.00677
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.50000
11 6D+1 1.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 1.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.86602
14 6D-2 0.00000 0.00000 1.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04748
2 2S -0.10301 0.25874
3 3S -0.13448 0.29124 0.32816
4 4PX 0.00000 0.00000 0.00000 0.49405
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31029 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.49405
7 5PX 0.00000 0.19487
8 5PY 0.00000 0.00000 0.22929
9 5PZ 0.31029 0.00000 0.00000 0.19487
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04748
2 2S -0.10301 0.25874
3 3S -0.13448 0.29124 0.32816
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00001 -0.00038 -0.00043 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00001 -0.00066 -0.00074 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.22929
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.09496
2 2S -0.04639 0.51747
3 3S -0.04944 0.46145 0.65632
4 4PX 0.00000 0.00000 0.00000 0.49405
5 4PY 0.00000 0.00000 0.00000 0.00000 0.89805
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.15554 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32169
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.49405
7 5PX 0.00000 0.19487
8 5PY 0.00000 0.00000 0.45858
9 5PZ 0.15554 0.00000 0.00000 0.19487
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99913 0.99957 0.99957 0.00000
2 2S 0.93253 0.46627 0.46627 0.00000
3 3S 1.06833 0.53416 0.53416 0.00000
4 4PX 0.64959 0.64959 0.00000 0.64959
5 4PY 1.21973 0.60987 0.60987 0.00000
6 4PZ 0.64959 0.64959 0.00000 0.64959
7 5PX 0.35041 0.35041 0.00000 0.35041
8 5PY 0.78027 0.39013 0.39013 0.00000
9 5PZ 0.35041 0.35041 0.00000 0.35041
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 O 8.000000
Atomic-Atomic Spin Densities.
1
1 O 2.000000
Mulliken charges and spin densities:
1 2
1 O 0.000000 2.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 10.8967
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= -4.5041 YY= -5.6483 ZZ= -4.5041
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.3814 YY= -0.7628 ZZ= 0.3814
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= -2.7404 YYYY= -3.9814 ZZZZ= -2.7404 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.1203 XXZZ= -0.9135 YYZZ= -1.1203
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.780637476565D+02 KE= 7.479160320690D+01
Symmetry AG KE= 6.464131927986D+01
Symmetry B1G KE= 1.081951124988D-37
Symmetry B2G KE=-9.950995787064D-54
Symmetry B3G KE= 1.081951124988D-37
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 2.617188198384D+00
Symmetry B2U KE= 4.915907530271D+00
Symmetry B3U KE= 2.617188198384D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -20.701163 29.225175
2 (A1G)--O -1.397942 3.095484
3 O -0.690871 2.457954
4 O -0.690871 2.617188
5 O -0.597451 2.617188
6 V 1.067888 3.330893
7 V 1.067888 3.330893
8 V 1.130644 3.490127
9 (A1G)--V 1.328560 3.953355
10 (EG)--V 2.769190 4.147500
11 (T2G)--V 2.769190 4.147500
12 (T2G)--V 2.833163 4.147500
13 (T2G)--V 2.833163 4.147500
14 (EG)--V 2.854412 4.147474
Total kinetic energy from orbitals= 8.002597960367D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.956213 -3.912426 1.956213
--------------------------------------------------------
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 -3.9124 283.100 101.017 94.432 0.0000 1.0000 0.0000
1 O(17) Bbb 1.9562 -141.550 -50.509 -47.216 1.0000 0.0000 0.0000
Bcc 1.9562 -141.550 -50.509 -47.216 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 11:19:37 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O1(3)\LOOS\27-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R
evD.01\HF=-74.7875131\MP2=-74.8941061\MP3=-74.9075272\PUHF=-74.7875131
\PMP2-0=-74.8941061\MP4SDQ=-74.9088972\CCSD=-74.9091186\CCSD(T)=-74.90
98901\RMSD=2.567e-09\PG=OH [O(O1)]\\@
JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING,
YOU FIND OUT IT'S YOUR LEASH.
Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 11:19:38 2019.

2
G09/Mixed_core/Atoms/vdz/P.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,4
P

8
G09/Mixed_core/Atoms/vdz/P.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,4
P

893
G09/Mixed_core/Atoms/vdz/P.out Normal file
View File

@ -0,0 +1,893 @@
Entering Gaussian System, Link 0=g09
Input=P.inp
Output=P.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1696.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1697.
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 11:19:38 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 4
P
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= 31
AtmWgt= 30.9737634
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 1.1316000
AtZNuc= 15.0000000
Leave Link 101 at Wed Mar 27 11:19:38 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 15 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry P(4)
Framework group OH[O(P)]
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 15 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 11:19:38 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 P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.9484000000D+05 0.2552359878D-03
0.1422000000D+05 0.1979823882D-02
0.3236000000D+04 0.1026485203D-01
0.9171000000D+03 0.4143747364D-01
0.2995000000D+03 0.1318300687D+00
0.1081000000D+03 0.3082722231D+00
0.4218000000D+02 0.4198812898D+00
0.1728000000D+02 0.2224305272D+00
0.4858000000D+01 0.1841567602D-01
Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.3236000000D+04 -0.5968380732D-04
0.9171000000D+03 -0.1893137803D-03
0.2995000000D+03 -0.3531267320D-02
0.1081000000D+03 -0.1578691497D-01
0.4218000000D+02 -0.8178538072D-01
0.1728000000D+02 -0.5315517357D-01
0.4858000000D+01 0.5091508541D+00
0.1818000000D+01 0.5935962500D+00
Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.3236000000D+04 -0.4939578343D-05
0.9171000000D+03 0.1847442598D-04
0.1081000000D+03 0.1007488212D-02
0.4218000000D+02 0.3104108700D-02
0.1728000000D+02 0.7609426376D-02
0.4858000000D+01 -0.9223370252D-01
0.1818000000D+01 -0.3856048195D+00
0.3372000000D+00 0.1196823700D+01
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1232000000D+00 0.1000000000D+01
Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.3705000000D+03 0.3971948121D-02
0.8733000000D+02 0.3040942277D-01
0.2759000000D+02 0.1303107929D+00
0.1000000000D+02 0.3294093415D+00
0.3825000000D+01 0.4602762565D+00
0.1494000000D+01 0.2528480381D+00
Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.8733000000D+02 0.4203417805D-03
0.2759000000D+02 -0.2170318972D-02
0.1000000000D+02 0.4277732466D-04
0.3825000000D+01 -0.4223986262D-01
0.1494000000D+01 0.9232244981D-01
0.3921000000D+00 0.9549145721D+00
Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.1186000000D+00 0.1000000000D+01
Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.3730000000D+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
9 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 11:19:38 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= 3.99D-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 11:19:39 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 11:19:39 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -340.208137006352
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
(T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
(T2G)
The electronic state of the initial guess is 4-A1G.
Leave Link 401 at Wed Mar 27 11:19:39 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= -340.701547148691
DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -340.701547148691 IErMin= 1 ErrMin= 4.77D-02
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02
IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.606 Goal= None Shift= 0.000
GapD= 0.606 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.01D-03 MaxDP=3.17D-02 OVMax= 0.00D+00
Cycle 2 Pass 1 IDiag 1:
E= -340.708877670215 Delta-E= -0.007330521525 Rises=F Damp=F
DIIS: error= 3.34D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -340.708877670215 IErMin= 2 ErrMin= 3.34D-03
ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-04 BMatP= 2.12D-02
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02
Coeff-Com: 0.215D-01 0.978D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.208D-01 0.979D+00
Gap= 0.609 Goal= None Shift= 0.000
RMSDP=1.28D-03 MaxDP=1.24D-02 DE=-7.33D-03 OVMax= 0.00D+00
Cycle 3 Pass 1 IDiag 1:
E= -340.709007886145 Delta-E= -0.000130215929 Rises=F Damp=F
DIIS: error= 5.27D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -340.709007886145 IErMin= 3 ErrMin= 5.27D-04
ErrMax= 5.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 1.02D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.27D-03
Coeff-Com: -0.575D-02 0.125D+00 0.880D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.572D-02 0.125D+00 0.881D+00
Gap= 0.610 Goal= None Shift= 0.000
RMSDP=2.15D-04 MaxDP=2.08D-03 DE=-1.30D-04 OVMax= 0.00D+00
Cycle 4 Pass 1 IDiag 1:
E= -340.709013836222 Delta-E= -0.000005950077 Rises=F Damp=F
DIIS: error= 1.06D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -340.709013836222 IErMin= 4 ErrMin= 1.06D-04
ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-08 BMatP= 5.40D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
Coeff-Com: 0.756D-03-0.369D-01-0.154D+00 0.119D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.755D-03-0.368D-01-0.154D+00 0.119D+01
Gap= 0.610 Goal= None Shift= 0.000
RMSDP=4.69D-05 MaxDP=5.57D-04 DE=-5.95D-06 OVMax= 0.00D+00
Cycle 5 Pass 1 IDiag 1:
E= -340.709013983644 Delta-E= -0.000000147422 Rises=F Damp=F
DIIS: error= 2.35D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -340.709013983644 IErMin= 5 ErrMin= 2.35D-06
ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-11 BMatP= 6.96D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01
Coeff: -0.123D-04 0.140D-02 0.323D-02-0.621D-01 0.106D+01
Gap= 0.610 Goal= None Shift= 0.000
RMSDP=1.33D-06 MaxDP=1.34D-05 DE=-1.47D-07 OVMax= 0.00D+00
Cycle 6 Pass 1 IDiag 1:
E= -340.709013983764 Delta-E= -0.000000000120 Rises=F Damp=F
DIIS: error= 2.62D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -340.709013983764 IErMin= 6 ErrMin= 2.62D-08
ErrMax= 2.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-15 BMatP= 8.05D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01
Coeff: 0.200D-06-0.259D-04-0.586D-04 0.155D-02-0.307D-01 0.103D+01
Gap= 0.610 Goal= None Shift= 0.000
RMSDP=6.70D-09 MaxDP=7.96D-08 DE=-1.20D-10 OVMax= 0.00D+00
SCF Done: E(ROHF) = -340.709013984 A.U. after 6 cycles
NFock= 6 Conv=0.67D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
<L.S>= 0.000000000000E+00
KE= 3.407085665742D+02 PE=-8.122314714796D+02 EE= 1.308138909217D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 3.7500, after 3.7500
Leave Link 502 at Wed Mar 27 11:19:40 2019, MaxMem= 33554432 cpu: 0.3
(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>= 1.5000 <S**2>= 3.7500 S= 1.5000
ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+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 3.26D-04
Largest core mixing into a valence orbital is 1.90D-04
Largest valence mixing into a core orbital is 4.12D-04
Largest core mixing into a valence orbital is 2.76D-04
Range of M.O.s used for correlation: 6 18
NBasis= 18 NAE= 9 NBE= 6 NFC= 5 NFV= 0
NROrb= 13 NOA= 4 NOB= 1 NVA= 9 NVB= 12
Singles contribution to E2= -0.1481005852D-04
Leave Link 801 at Wed Mar 27 11:19:40 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= 4 LenV= 33375037
LASXX= 405 LTotXX= 405 LenRXX= 405
LTotAB= 598 MaxLAS= 9880 LenRXY= 9880
NonZer= 11128 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 731181
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(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= 33375037
LASXX= 126 LTotXX= 126 LenRXX= 2470
LTotAB= 93 MaxLAS= 2470 LenRXY= 93
NonZer= 2782 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 723459
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 = 0.8502502051D-02 E2= -0.1728405437D-01
alpha-beta T2 = 0.2491737658D-01 E2= -0.4620229456D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1016578712D+01
E2 = -0.6350115899D-01 EUMP2 = -0.34077251514276D+03
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
E(PUHF)= -0.34070901398D+03 E(PMP2)= -0.34077251514D+03
Leave Link 804 at Wed Mar 27 11:19:40 2019, MaxMem= 33554432 cpu: 0.4
(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= 14
NAB= 4 NAA= 6 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
MP4(R+Q)= 0.17009787D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.2421974D-02 conv= 1.00D-05.
RLE energy= -0.0619253848
E3= -0.15393964D-01 EROMP3= -0.34078790911D+03
E4(SDQ)= -0.26089260D-02 ROMP4(SDQ)= -0.34079051803D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.61885272E-01 E(Corr)= -340.77089926
NORM(A)= 0.10157425D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.1959556D-01 conv= 1.00D-05.
RLE energy= -0.0637746215
DE(Corr)= -0.76953870E-01 E(CORR)= -340.78596785 Delta=-1.51D-02
NORM(A)= 0.10167034D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.0814737D-01 conv= 1.00D-05.
RLE energy= -0.0722397834
DE(Corr)= -0.77361927E-01 E(CORR)= -340.78637591 Delta=-4.08D-04
NORM(A)= 0.10216039D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 5.6251114D-02 conv= 1.00D-05.
RLE energy= -0.0788560523
DE(Corr)= -0.79307688E-01 E(CORR)= -340.78832167 Delta=-1.95D-03
NORM(A)= 0.10259600D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.5282556D-02 conv= 1.00D-05.
RLE energy= -0.0836791482
DE(Corr)= -0.80769495E-01 E(CORR)= -340.78978348 Delta=-1.46D-03
NORM(A)= 0.10294159D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.4873634D-02 conv= 1.00D-05.
RLE energy= -0.0812637984
DE(Corr)= -0.81808811E-01 E(CORR)= -340.79082279 Delta=-1.04D-03
NORM(A)= 0.10276516D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 2.1087677D-04 conv= 1.00D-05.
RLE energy= -0.0812938894
DE(Corr)= -0.81290334E-01 E(CORR)= -340.79030432 Delta= 5.18D-04
NORM(A)= 0.10276749D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 2.7975688D-05 conv= 1.00D-05.
RLE energy= -0.0812976888
DE(Corr)= -0.81297427E-01 E(CORR)= -340.79031141 Delta=-7.09D-06
NORM(A)= 0.10276778D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 4.8628311D-06 conv= 1.00D-05.
RLE energy= -0.0812983835
DE(Corr)= -0.81298261E-01 E(CORR)= -340.79031224 Delta=-8.33D-07
NORM(A)= 0.10276783D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 4.8505221D-07 conv= 1.00D-05.
RLE energy= -0.0812984490
DE(Corr)= -0.81298428E-01 E(CORR)= -340.79031241 Delta=-1.67D-07
NORM(A)= 0.10276784D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 7.6269661D-08 conv= 1.00D-05.
RLE energy= -0.0812984396
DE(Corr)= -0.81298442E-01 E(CORR)= -340.79031243 Delta=-1.43D-08
NORM(A)= 0.10276784D+01
CI/CC converged in 11 iterations to DelEn=-1.43D-08 Conv= 1.00D-07 ErrA1= 7.63D-08 Conv= 1.00D-05
Largest amplitude= 6.42D-02
Time for triples= 1.36 seconds.
T4(CCSD)= -0.10173483D-02
T5(CCSD)= 0.47426830D-05
CCSD(T)= -0.34079132503D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 11:19:50 2019, MaxMem= 33554432 cpu: 5.4
(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) (T1U) (T1U)
(T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
(EG)
The electronic state is 4-A1G.
Alpha occ. eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692
Alpha occ. eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954
Alpha virt. eigenvalues -- 0.48439 0.56854 0.56854 0.56854 0.61240
Alpha virt. eigenvalues -- 0.61240 0.61240 0.61240 0.61240
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -79.97638 -7.51872 -5.41692 -5.41692 -5.41692
1 1 P 1S 1.00107 -0.27037 0.00000 0.00000 0.00000
2 2S -0.00391 1.03404 0.00000 0.00000 0.00000
3 3S 0.00063 0.03055 0.00000 0.00000 0.00000
4 4S -0.00032 -0.00997 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.99449 0.00000
6 5PY 0.00000 0.00000 0.99449 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.99449
8 6PX 0.00000 0.00000 0.00000 0.01768 0.00000
9 6PY 0.00000 0.00000 0.01768 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.01768
11 7PX 0.00000 0.00000 0.00000 -0.00207 0.00000
12 7PY 0.00000 0.00000 -0.00207 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00207
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)--O (T1U)--O (T1U)--O (A1G)--V
Eigenvalues -- -0.83348 -0.38954 -0.38954 -0.38954 0.48439
1 1 P 1S 0.07422 0.00000 0.00000 0.00000 -0.10110
2 2S -0.28754 0.00000 0.00000 0.00000 -0.17002
3 3S 0.52160 0.00000 0.00000 0.00000 -1.85593
4 4S 0.55172 0.00000 0.00000 0.00000 1.89330
5 5PX 0.00000 0.00000 -0.24165 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.24165 0.00000
7 5PZ 0.00000 -0.24165 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.56319 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.56319 0.00000
10 6PZ 0.00000 0.56319 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.56907 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.56907 0.00000
13 7PZ 0.00000 0.56907 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 (T2G)--V (T2G)--V
Eigenvalues -- 0.56854 0.56854 0.56854 0.61240 0.61240
1 1 P 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 -0.30107 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.30107 0.00000 0.00000
7 5PZ 0.00000 -0.30107 0.00000 0.00000 0.00000
8 6PX 1.26473 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 1.26473 0.00000 0.00000
10 6PZ 0.00000 1.26473 0.00000 0.00000 0.00000
11 7PX -1.19004 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -1.19004 0.00000 0.00000
13 7PZ 0.00000 -1.19004 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 1.00000
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 1.00000 0.00000
16 17 18
(T2G)--V (EG)--V (EG)--V
Eigenvalues -- 0.61240 0.61240 0.61240
1 1 P 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 -0.15983 0.98715
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 1.00000 0.00000 0.00000
17 8D+2 0.00000 0.98715 0.15983
18 8D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08075
2 2S -0.30483 1.15194
3 3S 0.03108 -0.11839 0.27300
4 4S 0.04332 -0.16894 0.28747 0.30449
5 5PX 0.00000 0.00000 0.00000 0.00000 1.04740
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 -0.11852
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 -0.13958
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 1.04740
7 5PZ 0.00000 1.04740
8 6PX 0.00000 0.00000 0.31750
9 6PY -0.11852 0.00000 0.00000 0.31750
10 6PZ 0.00000 -0.11852 0.00000 0.00000 0.31750
11 7PX 0.00000 0.00000 0.32046 0.00000 0.00000
12 7PY -0.13958 0.00000 0.00000 0.32046 0.00000
13 7PZ 0.00000 -0.13958 0.00000 0.00000 0.32046
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 0.32384
12 7PY 0.00000 0.32384
13 7PZ 0.00000 0.00000 0.32384
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 P 1S 1.08075
2 2S -0.30483 1.15194
3 3S 0.03108 -0.11839 0.27300
4 4S 0.04332 -0.16894 0.28747 0.30449
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98900
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 0.01758
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 -0.00206
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 0.98900
7 5PZ 0.00000 0.98900
8 6PX 0.00000 0.00000 0.00031
9 6PY 0.01758 0.00000 0.00000 0.00031
10 6PZ 0.00000 0.01758 0.00000 0.00000 0.00031
11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000
12 7PY -0.00206 0.00000 0.00000 -0.00004 0.00000
13 7PZ 0.00000 -0.00206 0.00000 0.00000 -0.00004
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 P 1S 2.16151
2 2S -0.16253 2.30387
3 3S -0.00238 -0.04197 0.54600
4 4S 0.00346 -0.09576 0.48899 0.60898
5 5PX 0.00000 0.00000 0.00000 0.00000 2.03640
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 -0.03185
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 -0.01262
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 2.03640
7 5PZ 0.00000 2.03640
8 6PX 0.00000 0.00000 0.31781
9 6PY -0.03185 0.00000 0.00000 0.31781
10 6PZ 0.00000 -0.03185 0.00000 0.00000 0.31781
11 7PX 0.00000 0.00000 0.20544 0.00000 0.00000
12 7PY -0.01262 0.00000 0.00000 0.20544 0.00000
13 7PZ 0.00000 -0.01262 0.00000 0.00000 0.20544
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 0.32384
12 7PY 0.00000 0.32384
13 7PZ 0.00000 0.00000 0.32384
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 P 1S 2.00006 1.00003 1.00003 0.00000
2 2S 2.00362 1.00181 1.00181 0.00000
3 3S 0.99065 0.49532 0.49532 0.00000
4 4S 1.00567 0.50284 0.50284 0.00000
5 5PX 1.99194 0.99757 0.99437 0.00320
6 5PY 1.99194 0.99757 0.99437 0.00320
7 5PZ 1.99194 0.99757 0.99437 0.00320
8 6PX 0.49140 0.48557 0.00584 0.47973
9 6PY 0.49140 0.48557 0.00584 0.47973
10 6PZ 0.49140 0.48557 0.00584 0.47973
11 7PX 0.51666 0.51686 -0.00020 0.51707
12 7PY 0.51666 0.51686 -0.00020 0.51707
13 7PZ 0.51666 0.51686 -0.00020 0.51707
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 P 15.000000
Atomic-Atomic Spin Densities.
1
1 P 3.000000
Mulliken charges and spin densities:
1 2
1 P 0.000000 3.000000
Sum of Mulliken charges = 0.00000 3.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 P 0.000000 3.000000
Electronic spatial extent (au): <R**2>= 29.8862
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= -13.3993 YY= -13.3993 ZZ= -13.3993
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= -20.2492 YYYY= -20.2492 ZZZZ= -20.2492 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -6.7497 XXZZ= -6.7497 YYZZ= -6.7497
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-8.122314721916D+02 KE= 3.407085665742D+02
Symmetry AG KE= 2.479541272420D+02
Symmetry B1G KE= 4.584374935763D-61
Symmetry B2G KE= 3.746237604844D-61
Symmetry B3G KE= 5.809773492168D-61
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 3.091814644406D+01
Symmetry B2U KE= 3.091814644406D+01
Symmetry B3U KE= 3.091814644406D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -79.976378 106.215874
2 (A1G)--O -7.518720 15.876918
3 (T1U)--O -5.416915 14.775476
4 (T1U)--O -5.416915 14.775476
5 (T1U)--O -5.416915 14.775476
6 (A1G)--O -0.833481 1.884271
7 (T1U)--O -0.389536 1.367194
8 (T1U)--O -0.389536 1.367194
9 (T1U)--O -0.389536 1.367194
10 (A1G)--V 0.484390 2.144541
11 (T1U)--V 0.568545 2.294804
12 (T1U)--V 0.568545 2.294804
13 (T1U)--V 0.568545 2.294804
14 (T2G)--V 0.612397 1.305500
15 (T2G)--V 0.612397 1.305500
16 (T2G)--V 0.612397 1.305500
17 (EG)--V 0.612397 1.305500
18 (EG)--V 0.612397 1.305500
Total kinetic energy from orbitals= 3.448101473174D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 P(31) 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 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 11:19:50 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\P1(4)\LOOS\27-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,4\P\\Version=ES64L-G09R
evD.01\State=4-A1G\HF=-340.709014\MP2=-340.7725151\MP3=-340.7879091\PU
HF=-340.709014\PMP2-0=-340.7725151\MP4SDQ=-340.790518\CCSD=-340.790312
4\CCSD(T)=-340.791325\RMSD=6.704e-09\PG=OH [O(P1)]\\@
There are more things in heaven and earth, Horatio,
than are dreamt of in your philosophy.
-- Hamlet, Act I, Scene 5
Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds.
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 11:19:50 2019.

2
G09/Mixed_core/Atoms/vdz/S.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,3
S

8
G09/Mixed_core/Atoms/vdz/S.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,3
S

917
G09/Mixed_core/Atoms/vdz/S.out Normal file
View File

@ -0,0 +1,917 @@
Entering Gaussian System, Link 0=g09
Input=S.inp
Output=S.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1698.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1699.
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 11:19:50 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
S
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= 32
AtmWgt= 31.9720718
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 16.0000000
Leave Link 101 at Wed Mar 27 11:19:51 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 16 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry S(3)
Framework group OH[O(S)]
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 16 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 11:19:51 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 S1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1108000000D+06 0.2473264502D-03
0.1661000000D+05 0.1917849609D-02
0.3781000000D+04 0.9949164926D-02
0.1071000000D+04 0.4024606574D-01
0.3498000000D+03 0.1284272288D+00
0.1263000000D+03 0.3030281224D+00
0.4926000000D+02 0.4205361301D+00
0.2016000000D+02 0.2302228118D+00
0.5720000000D+01 0.2021310901D-01
Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.3781000000D+04 -0.5704258203D-04
0.1071000000D+04 -0.1860388020D-03
0.3498000000D+03 -0.3427009259D-02
0.1263000000D+03 -0.1562304640D-01
0.4926000000D+02 -0.8130386109D-01
0.2016000000D+02 -0.5831059483D-01
0.5720000000D+01 0.5046764331D+00
0.2182000000D+01 0.5994579212D+00
Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.3781000000D+04 -0.7060308248D-05
0.1071000000D+04 0.2628275250D-04
0.1263000000D+03 0.1430252033D-02
0.4926000000D+02 0.4150870042D-02
0.2016000000D+02 0.1071433285D-01
0.5720000000D+01 -0.1137041117D+00
0.2182000000D+01 -0.4134807352D+00
0.4327000000D+00 0.1219112878D+01
Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1570000000D+00 0.1000000000D+01
Atom S1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.3997000000D+03 0.4492098529D-02
0.9419000000D+02 0.3429423432D-01
0.2975000000D+02 0.1448173162D+00
0.1077000000D+02 0.3552755390D+00
0.4119000000D+01 0.4613191954D+00
0.1625000000D+01 0.2056299248D+00
Atom S1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.9419000000D+02 0.3591120971D-03
0.2975000000D+02 -0.2649934096D-02
0.1077000000D+02 -0.2500977796D-02
0.4119000000D+01 -0.4704960514D-01
0.1625000000D+01 0.1371651777D+00
0.4726000000D+00 0.9235408885D+00
Atom S1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.1407000000D+00 0.1000000000D+01
Atom S1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.4790000000D+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
9 alpha electrons 7 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 11:19:51 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= 4.01D-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 11:19:51 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 11:19:51 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -396.991489102588
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
(T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
(EG)
Leave Link 401 at Wed Mar 27 11:19:52 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:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -397.486200998649
DIIS: error= 5.48D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -397.486200998649 IErMin= 1 ErrMin= 5.48D-02
ErrMax= 5.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-02 BMatP= 2.55D-02
IDIUse=3 WtCom= 4.52D-01 WtEn= 5.48D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.787 Goal= None Shift= 0.000
GapD= 0.787 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.24D-03 MaxDP=3.24D-02 OVMax= 0.00D+00
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.492726442815 Delta-E= -0.006525444166 Rises=F Damp=F
DIIS: error= 2.61D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -397.492726442815 IErMin= 2 ErrMin= 2.61D-03
ErrMax= 2.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-05 BMatP= 2.55D-02
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.61D-02
Coeff-Com: 0.987D-02 0.990D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.961D-02 0.990D+00
Gap= 0.789 Goal= None Shift= 0.000
RMSDP=9.58D-04 MaxDP=8.24D-03 DE=-6.53D-03 OVMax= 0.00D+00
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.492832514198 Delta-E= -0.000106071383 Rises=F Damp=F
DIIS: error= 6.68D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -397.492832514198 IErMin= 3 ErrMin= 6.68D-04
ErrMax= 6.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-06 BMatP= 8.51D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.68D-03
Coeff-Com: -0.603D-02 0.156D+00 0.850D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.599D-02 0.155D+00 0.851D+00
Gap= 0.789 Goal= None Shift= 0.000
RMSDP=2.13D-04 MaxDP=2.62D-03 DE=-1.06D-04 OVMax= 0.00D+00
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.492839299305 Delta-E= -0.000006785107 Rises=F Damp=F
DIIS: error= 1.21D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -397.492839299305 IErMin= 4 ErrMin= 1.21D-04
ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-07 BMatP= 7.05D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
Coeff-Com: 0.111D-02-0.502D-01-0.186D+00 0.123D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.111D-02-0.501D-01-0.186D+00 0.123D+01
Gap= 0.789 Goal= None Shift= 0.000
RMSDP=5.02D-05 MaxDP=5.23D-04 DE=-6.79D-06 OVMax= 0.00D+00
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.492839607204 Delta-E= -0.000000307899 Rises=F Damp=F
DIIS: error= 9.38D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -397.492839607204 IErMin= 5 ErrMin= 9.38D-06
ErrMax= 9.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-09 BMatP= 1.36D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.775D-04 0.526D-02 0.114D-01-0.164D+00 0.115D+01
Coeff: -0.775D-04 0.526D-02 0.114D-01-0.164D+00 0.115D+01
Gap= 0.789 Goal= None Shift= 0.000
RMSDP=4.90D-06 MaxDP=4.50D-05 DE=-3.08D-07 OVMax= 0.00D+00
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.492839610018 Delta-E= -0.000000002813 Rises=F Damp=F
DIIS: error= 1.25D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -397.492839610018 IErMin= 6 ErrMin= 1.25D-06
ErrMax= 1.25D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-11 BMatP= 1.38D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.454D-05-0.497D-03-0.479D-03 0.200D-01-0.235D+00 0.122D+01
Coeff: 0.454D-05-0.497D-03-0.479D-03 0.200D-01-0.235D+00 0.122D+01
Gap= 0.789 Goal= None Shift= 0.000
RMSDP=5.69D-07 MaxDP=5.83D-06 DE=-2.81D-09 OVMax= 0.00D+00
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -397.492839610047 Delta-E= -0.000000000029 Rises=F Damp=F
DIIS: error= 1.46D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -397.492839610047 IErMin= 7 ErrMin= 1.46D-08
ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-15 BMatP= 1.55D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.151D-06 0.179D-04 0.146D-04-0.855D-03 0.110D-01-0.630D-01
Coeff-Com: 0.105D+01
Coeff: -0.151D-06 0.179D-04 0.146D-04-0.855D-03 0.110D-01-0.630D-01
Coeff: 0.105D+01
Gap= 0.789 Goal= None Shift= 0.000
RMSDP=4.90D-09 MaxDP=3.81D-08 DE=-2.92D-11 OVMax= 0.00D+00
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -397.492839610 A.U. after 7 cycles
NFock= 7 Conv=0.49D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 3.974955882044D+02 PE=-9.469200303969D+02 EE= 1.519316025824D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Wed Mar 27 11:19:52 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 1.41D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+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 3.07D-04
Largest core mixing into a valence orbital is 1.78D-04
Largest valence mixing into a core orbital is 3.67D-04
Largest core mixing into a valence orbital is 2.38D-04
Range of M.O.s used for correlation: 6 18
NBasis= 18 NAE= 9 NBE= 7 NFC= 5 NFV= 0
NROrb= 13 NOA= 4 NOB= 2 NVA= 9 NVB= 11
Singles contribution to E2= -0.2688132712D-02
Leave Link 801 at Wed Mar 27 11:19:53 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= 4 LenV= 33375145
LASXX= 405 LTotXX= 405 LenRXX= 405
LTotAB= 598 MaxLAS= 9880 LenRXY= 9880
NonZer= 11128 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 731181
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(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= 2 LenV= 33375145
LASXX= 233 LTotXX= 233 LenRXX= 4940
LTotAB= 165 MaxLAS= 4940 LenRXY= 165
NonZer= 5564 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 726001
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.7438052654D-02 E2= -0.1812352004D-01
alpha-beta T2 = 0.2764316009D-01 E2= -0.6504065043D-01
beta-beta T2 = 0.1206343618D-02 E2= -0.2702214633D-02
ANorm= 0.1018776665D+01
E2 = -0.8855451781D-01 EUMP2 = -0.39758139412786D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.39749283961D+03 E(PMP2)= -0.39758139413D+03
Leave Link 804 at Wed Mar 27 11:19:53 2019, MaxMem= 33554432 cpu: 0.4
(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= 24
NAB= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.17538937D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.3220376D-02 conv= 1.00D-05.
RLE energy= -0.0869303441
E3= -0.15903964D-01 EROMP3= -0.39759729809D+03
E4(SDQ)= -0.19296582D-02 ROMP4(SDQ)= -0.39759922775D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.86898785E-01 E(Corr)= -397.57973840
NORM(A)= 0.10180685D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2549652D-01 conv= 1.00D-05.
RLE energy= -0.0892370467
DE(Corr)= -0.10252641 E(CORR)= -397.59536602 Delta=-1.56D-02
NORM(A)= 0.10190350D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.1096084D-01 conv= 1.00D-05.
RLE energy= -0.0982346600
DE(Corr)= -0.10295776 E(CORR)= -397.59579737 Delta=-4.31D-04
NORM(A)= 0.10232068D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 5.3165098D-02 conv= 1.00D-05.
RLE energy= -0.1053707373
DE(Corr)= -0.10482146 E(CORR)= -397.59766107 Delta=-1.86D-03
NORM(A)= 0.10269552D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.1819949D-03 conv= 1.00D-05.
RLE energy= -0.1078121937
DE(Corr)= -0.10625336 E(CORR)= -397.59909297 Delta=-1.43D-03
NORM(A)= 0.10283249D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 8.6595908D-03 conv= 1.00D-05.
RLE energy= -0.1064693658
DE(Corr)= -0.10673807 E(CORR)= -397.59957768 Delta=-4.85D-04
NORM(A)= 0.10275664D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.9131594D-05 conv= 1.00D-05.
RLE energy= -0.1064762430
DE(Corr)= -0.10647187 E(CORR)= -397.59931148 Delta= 2.66D-04
NORM(A)= 0.10275712D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.4446579D-05 conv= 1.00D-05.
RLE energy= -0.1064732366
DE(Corr)= -0.10647401 E(CORR)= -397.59931362 Delta=-2.13D-06
NORM(A)= 0.10275693D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.2153485D-06 conv= 1.00D-05.
RLE energy= -0.1064732696
DE(Corr)= -0.10647326 E(CORR)= -397.59931287 Delta= 7.45D-07
NORM(A)= 0.10275694D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.0776321D-07 conv= 1.00D-05.
RLE energy= -0.1064732858
DE(Corr)= -0.10647328 E(CORR)= -397.59931289 Delta=-1.78D-08
NORM(A)= 0.10275694D+01
CI/CC converged in 10 iterations to DelEn=-1.78D-08 Conv= 1.00D-07 ErrA1= 6.08D-07 Conv= 1.00D-05
Largest amplitude= 5.31D-02
Time for triples= 1.81 seconds.
T4(CCSD)= -0.11648048D-02
T5(CCSD)= -0.21002753D-04
CCSD(T)= -0.39760049870D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 11:20:03 2019, MaxMem= 33554432 cpu: 5.4
(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) (?A) (?A)
(?A)
Virtual (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -92.00878 -9.00883 -6.70116 -6.70116 -6.67959
Alpha occ. eigenvalues -- -0.98191 -0.47653 -0.47653 -0.41922
Alpha virt. eigenvalues -- 0.62433 0.63629 0.63629 0.67721 0.72823
Alpha virt. eigenvalues -- 0.72823 0.77194 0.77194 0.78637
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -92.00878 -9.00883 -6.70116 -6.70116 -6.67959
1 1 S 1S 1.00126 -0.27515 0.00000 0.00000 0.00000
2 2S -0.00450 1.03533 0.00000 0.00000 0.00000
3 3S 0.00070 0.03237 0.00000 0.00000 0.00000
4 4S -0.00036 -0.00966 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.99613 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.99613
7 5PZ 0.00000 0.00000 0.99709 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.01168 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.01168
10 6PZ 0.00000 0.00000 0.00865 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.00065 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00065
13 7PZ 0.00000 0.00000 0.00004 0.00000 0.00000
14 8D 0 -0.00001 -0.00013 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 O O O (T2G)--V
Eigenvalues -- -0.98191 -0.47653 -0.47653 -0.41922 0.62433
1 1 S 1S 0.07992 0.00000 0.00000 0.00000 -0.11104
2 2S -0.29701 0.00000 0.00000 0.00000 -0.20373
3 3S 0.51904 0.00000 0.00000 0.00000 -1.84636
4 4S 0.55699 0.00000 0.00000 0.00000 1.89090
5 5PX 0.00000 0.00000 0.00000 -0.26291 0.00000
6 5PY 0.00000 0.00000 -0.26291 0.00000 0.00000
7 5PZ 0.00000 -0.25282 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.62459 0.00000
9 6PY 0.00000 0.00000 0.62459 0.00000 0.00000
10 6PZ 0.00000 0.59201 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.51875 0.00000
12 7PY 0.00000 0.00000 0.51875 0.00000 0.00000
13 7PZ 0.00000 0.55016 0.00000 0.00000 0.00000
14 8D 0 0.00226 0.00000 0.00000 0.00000 0.01680
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
V V V (T2G)--V (T2G)--V
Eigenvalues -- 0.63629 0.63629 0.67721 0.72823 0.72823
1 1 S 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 -0.30266 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.30266 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.30804 0.00000 0.00000
8 6PX 1.21903 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 1.21903 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 1.23521 0.00000 0.00000
11 7PX -1.18928 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -1.18928 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -1.17508 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 1.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000
16 17 18
(T2G)--V (T2G)--V (T2G)--V
Eigenvalues -- 0.77194 0.77194 0.78637
1 1 S 1S 0.00000 0.00000 0.00166
2 2S 0.00000 0.00000 0.00423
3 3S 0.00000 0.00000 0.02985
4 4S 0.00000 0.00000 -0.03303
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 0.99986
15 8D+1 0.00000 1.00000 0.00000
16 8D-1 1.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 S 1S 1.08462
2 2S -0.31312 1.16015
3 3S 0.03328 -0.12065 0.27045
4 4S 0.04681 -0.17544 0.28879 0.31034
5 5PX 0.00000 0.00000 0.00000 0.00000 1.06140
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 -0.15258
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 -0.13703
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 0.00021 -0.00080 0.00117 0.00126 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 1.06140
7 5PZ 0.00000 1.05811
8 6PX 0.00000 0.00000 0.39025
9 6PY -0.15258 0.00000 0.00000 0.39025
10 6PZ 0.00000 -0.14104 0.00000 0.00000 0.35055
11 7PX 0.00000 0.00000 0.32400 0.00000 0.00000
12 7PY -0.13703 0.00000 0.00000 0.32400 0.00000
13 7PZ 0.00000 -0.13905 0.00000 0.00000 0.32570
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 0.26911
12 7PY 0.00000 0.26911
13 7PZ 0.00000 0.00000 0.30268
14 8D 0 0.00000 0.00000 0.00000 0.00001
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 S 1S 1.08462
2 2S -0.31312 1.16015
3 3S 0.03328 -0.12065 0.27045
4 4S 0.04681 -0.17544 0.28879 0.31034
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99227
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 0.01163
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 -0.00065
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 0.00021 -0.00080 0.00117 0.00126 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 0.99227
7 5PZ 0.00000 1.05811
8 6PX 0.00000 0.00000 0.00014
9 6PY 0.01163 0.00000 0.00000 0.00014
10 6PZ 0.00000 -0.14104 0.00000 0.00000 0.35055
11 7PX 0.00000 0.00000 -0.00001 0.00000 0.00000
12 7PY -0.00065 0.00000 0.00000 -0.00001 0.00000
13 7PZ 0.00000 -0.13905 0.00000 0.00000 0.32570
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 0.30268
14 8D 0 0.00000 0.00000 0.00000 0.00001
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 S 1S 2.16924
2 2S -0.17018 2.32029
3 3S -0.00305 -0.04137 0.54089
4 4S 0.00406 -0.10421 0.48919 0.62067
5 5PX 0.00000 0.00000 0.00000 0.00000 2.05367
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 -0.04673
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 -0.01229
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 2.05367
7 5PZ 0.00000 2.11623
8 6PX 0.00000 0.00000 0.39039
9 6PY -0.04673 0.00000 0.00000 0.39039
10 6PZ 0.00000 -0.09352 0.00000 0.00000 0.70110
11 7PX 0.00000 0.00000 0.20244 0.00000 0.00000
12 7PY -0.01229 0.00000 0.00000 0.20244 0.00000
13 7PZ 0.00000 -0.02483 0.00000 0.00000 0.40701
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 0.26911
12 7PY 0.00000 0.26911
13 7PZ 0.00000 0.00000 0.60536
14 8D 0 0.00000 0.00000 0.00000 0.00001
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 S 1S 2.00007 1.00004 1.00004 0.00000
2 2S 2.00453 1.00227 1.00227 0.00000
3 3S 0.98566 0.49283 0.49283 0.00000
4 4S 1.00972 0.50486 0.50486 0.00000
5 5PX 1.99465 0.99858 0.99607 0.00250
6 5PY 1.99465 0.99858 0.99607 0.00250
7 5PZ 1.99788 0.99894 0.99894 0.00000
8 6PX 0.54610 0.54211 0.00399 0.53812
9 6PY 0.54610 0.54211 0.00399 0.53812
10 6PZ 1.01459 0.50729 0.50729 0.00000
11 7PX 0.45925 0.45931 -0.00006 0.45937
12 7PY 0.45925 0.45931 -0.00006 0.45937
13 7PZ 0.98753 0.49377 0.49377 0.00000
14 8D 0 0.00001 0.00001 0.00001 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 S 16.000000
Atomic-Atomic Spin Densities.
1
1 S 2.000000
Mulliken charges and spin densities:
1 2
1 S 0.000000 2.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 S 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 28.7621
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= -11.9403 YY= -11.9403 ZZ= -14.8054
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.9550 YY= 0.9550 ZZ= -1.9100
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= -14.1470 YYYY= -14.1470 ZZZZ= -20.4837 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.7157 XXZZ= -5.7718 YYZZ= -5.7718
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-9.469200301090D+02 KE= 3.974955882044D+02
Symmetry AG KE= 2.847376377888D+02
Symmetry B1G KE= 1.608954255529D-54
Symmetry B2G KE= 9.622882001129D-38
Symmetry B3G KE= 9.622882001128D-38
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 3.871427061647D+01
Symmetry B2U KE= 3.702183989956D+01
Symmetry B3U KE= 3.702183989956D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -92.008779 121.179673
2 (A1G)--O -9.008833 18.723722
3 (T1U)--O -6.701161 17.610602
4 (T1U)--O -6.701161 17.579588
5 (T1U)--O -6.679589 17.579588
6 (A1G)--O -0.981910 2.465424
7 O -0.476533 1.746533
8 O -0.476533 1.862664
9 O -0.419216 1.862664
10 (T2G)--V 0.624327 2.856821
11 V 0.636294 2.722838
12 V 0.636294 2.722838
13 V 0.677209 2.807954
14 (T2G)--V 0.728229 1.676500
15 (T2G)--V 0.728229 1.676500
16 (T2G)--V 0.771941 1.676500
17 (T2G)--V 0.771941 1.676500
18 (T2G)--V 0.786368 1.676643
Total kinetic energy from orbitals= 4.012209157553D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 S(33) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.989381 1.989381 -3.978762
--------------------------------------------------------
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 -3.9788 -163.126 -58.207 -54.413 0.0000 0.0000 1.0000
1 S(33) Bbb 1.9894 81.563 29.104 27.206 1.0000 0.0000 0.0000
Bcc 1.9894 81.563 29.104 27.206 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 11:20:03 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\S1(3)\LOOS\27-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\S\\Version=ES64L-G09R
evD.01\HF=-397.4928396\MP2=-397.5813941\MP3=-397.5972981\PUHF=-397.492
8396\PMP2-0=-397.5813941\MP4SDQ=-397.5992278\CCSD=-397.5993129\CCSD(T)
=-397.6004987\RMSD=4.900e-09\PG=OH [O(S1)]\\@
ALL MEN WHO EXPLORE
DEPLORE
THAT FRUSTRATING HURDLE
THE GIRDLE.
-- COLIN FLETCHER
Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 11:20:03 2019.

2
G09/Mixed_core/Atoms/vdz/Si.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,3
Si

8
G09/Mixed_core/Atoms/vdz/Si.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,3
Si

987
G09/Mixed_core/Atoms/vdz/Si.out Normal file
View File

@ -0,0 +1,987 @@
Entering Gaussian System, Link 0=g09
Input=Si.inp
Output=Si.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41712/Gau-1708.inp" -scrdir="/mnt/beegfs/tmpdir/41712/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 1709.
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 11:20:03 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
Si
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= 28
AtmWgt= 27.9769284
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 14.0000000
Leave Link 101 at Wed Mar 27 11:20:04 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 14 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Si(3)
Framework group OH[O(Si)]
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 14 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Mar 27 11:20:04 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 Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.7886000000D+05 0.2702091351D-03
0.1182000000D+05 0.2095396936D-02
0.2692000000D+04 0.1084122576D-01
0.7634000000D+03 0.4363783127D-01
0.2496000000D+03 0.1375247993D+00
0.9028000000D+02 0.3163244534D+00
0.3529000000D+02 0.4179629285D+00
0.1451000000D+02 0.2098882371D+00
0.4053000000D+01 0.1615411384D-01
Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.2692000000D+04 -0.6381459875D-04
0.7634000000D+03 -0.2017358541D-03
0.2496000000D+03 -0.3736158831D-02
0.9028000000D+02 -0.1629459583D-01
0.3529000000D+02 -0.8316291647D-01
0.1451000000D+02 -0.4542923975D-01
0.4053000000D+01 0.5166796286D+00
0.1482000000D+01 0.5842349871D+00
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.2692000000D+04 -0.2564766326D-05
0.7634000000D+03 0.9059832756D-05
0.9028000000D+02 0.5287894452D-03
0.3529000000D+02 0.1972166806D-02
0.1451000000D+02 0.4312525404D-02
0.4053000000D+01 -0.6824649980D-01
0.1482000000D+01 -0.3481863201D+00
0.2517000000D+00 0.1169658641D+01
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.3159000000D+03 0.3948866915D-02
0.7442000000D+02 0.3004244620D-01
0.2348000000D+02 0.1279721966D+00
0.8488000000D+01 0.3227405721D+00
0.3217000000D+01 0.4587505918D+00
0.1229000000D+01 0.2686619932D+00
Atom Si1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.7442000000D+02 0.4294247736D-03
0.2348000000D+02 -0.1915009785D-02
0.8488000000D+01 0.1313176898D-02
0.3217000000D+01 -0.3749655624D-01
0.1229000000D+01 0.7285614267D-01
0.2964000000D+00 0.9672092266D+00
Atom Si1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.2750000000D+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
8 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 11:20:04 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= 4.01D-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 11:20:04 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 11:20:05 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -288.437399609051
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G)
(T2G) (T2G)
Leave Link 401 at Wed Mar 27 11:20:05 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:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -288.840488363680
DIIS: error= 4.06D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -288.840488363680 IErMin= 1 ErrMin= 4.06D-02
ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-02 BMatP= 1.53D-02
IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.084 Goal= None Shift= 0.000
GapD= 0.084 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=4.12D-03 MaxDP=2.42D-02 OVMax= 7.48D-03
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -288.841934400258 Delta-E= -0.001446036578 Rises=F Damp=T
DIIS: error= 3.03D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -288.841934400258 IErMin= 2 ErrMin= 3.03D-02
ErrMax= 3.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-03 BMatP= 1.53D-02
IDIUse=3 WtCom= 6.97D-01 WtEn= 3.03D-01
Coeff-Com: -0.281D+01 0.381D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.196D+01 0.296D+01
Gap= 0.076 Goal= None Shift= 0.000
RMSDP=2.55D-03 MaxDP=1.41D-02 DE=-1.45D-03 OVMax= 3.02D-05
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -288.846188067685 Delta-E= -0.004253667427 Rises=F Damp=F
DIIS: error= 3.07D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -288.846188067685 IErMin= 3 ErrMin= 3.07D-03
ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 8.44D-03
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02
Coeff-Com: -0.116D+01 0.154D+01 0.623D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.112D+01 0.149D+01 0.634D+00
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=8.02D-04 MaxDP=9.92D-03 DE=-4.25D-03 OVMax= 1.39D-04
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -288.846367670229 Delta-E= -0.000179602544 Rises=F Damp=F
DIIS: error= 1.64D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -288.846367670229 IErMin= 4 ErrMin= 1.64D-03
ErrMax= 1.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-05 BMatP= 1.33D-04
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.64D-02
Coeff-Com: -0.254D+00 0.348D+00-0.687D+00 0.159D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.250D+00 0.342D+00-0.676D+00 0.158D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=6.93D-04 MaxDP=8.22D-03 DE=-1.80D-04 OVMax= 1.28D-05
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -288.846432206881 Delta-E= -0.000064536651 Rises=F Damp=F
DIIS: error= 4.03D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -288.846432206881 IErMin= 5 ErrMin= 4.03D-04
ErrMax= 4.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 3.47D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.03D-03
Coeff-Com: 0.597D-01-0.811D-01 0.905D-01-0.619D+00 0.155D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.595D-01-0.808D-01 0.901D-01-0.617D+00 0.155D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=2.96D-04 MaxDP=3.34D-03 DE=-6.45D-05 OVMax= 1.12D-05
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -288.846436619303 Delta-E= -0.000004412422 Rises=F Damp=F
DIIS: error= 8.53D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -288.846436619303 IErMin= 6 ErrMin= 8.53D-05
ErrMax= 8.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-08 BMatP= 2.22D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.181D-02-0.234D-02-0.668D-02 0.110D+00-0.177D+00 0.107D+01
Coeff: 0.181D-02-0.234D-02-0.668D-02 0.110D+00-0.177D+00 0.107D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=4.52D-05 MaxDP=5.40D-04 DE=-4.41D-06 OVMax= 1.90D-06
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -288.846436796349 Delta-E= -0.000000177047 Rises=F Damp=F
DIIS: error= 2.22D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -288.846436796349 IErMin= 7 ErrMin= 2.22D-06
ErrMax= 2.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-11 BMatP= 9.08D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.161D-03-0.223D-03 0.642D-03-0.162D-01 0.283D-01-0.183D+00
Coeff-Com: 0.117D+01
Coeff: 0.161D-03-0.223D-03 0.642D-03-0.162D-01 0.283D-01-0.183D+00
Coeff: 0.117D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=1.08D-06 MaxDP=1.30D-05 DE=-1.77D-07 OVMax= 1.98D-07
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -288.846436796475 Delta-E= -0.000000000126 Rises=F Damp=F
DIIS: error= 2.61D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -288.846436796475 IErMin= 8 ErrMin= 2.61D-07
ErrMax= 2.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-13 BMatP= 6.58D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.431D-05 0.599D-05-0.133D-04 0.412D-03-0.654D-03 0.161D-02
Coeff-Com: -0.175D-01 0.102D+01
Coeff: -0.431D-05 0.599D-05-0.133D-04 0.412D-03-0.654D-03 0.161D-02
Coeff: -0.175D-01 0.102D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=1.48D-07 MaxDP=1.76D-06 DE=-1.26D-10 OVMax= 3.22D-09
Cycle 9 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -288.846436796477 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 6.97D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -288.846436796477 IErMin= 9 ErrMin= 6.97D-09
ErrMax= 6.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-16 BMatP= 8.59D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.203D-06-0.280D-06 0.682D-06-0.179D-04 0.232D-04 0.113D-03
Coeff-Com: 0.251D-03-0.777D-01 0.108D+01
Coeff: 0.203D-06-0.280D-06 0.682D-06-0.179D-04 0.232D-04 0.113D-03
Coeff: 0.251D-03-0.777D-01 0.108D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=4.03D-09 MaxDP=4.76D-08 DE=-1.71D-12 OVMax= 2.28D-10
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -288.846436796 A.U. after 9 cycles
NFock= 9 Conv=0.40D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 2.888459701522D+02 PE=-6.894227624747D+02 EE= 1.117303555260D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Wed Mar 27 11:20:05 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 8.77D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+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 2.21D-04
Largest core mixing into a valence orbital is 1.35D-04
Largest valence mixing into a core orbital is 2.61D-04
Largest core mixing into a valence orbital is 1.75D-04
Range of M.O.s used for correlation: 6 18
NBasis= 18 NAE= 8 NBE= 6 NFC= 5 NFV= 0
NROrb= 13 NOA= 3 NOB= 1 NVA= 10 NVB= 12
Singles contribution to E2= -0.2208130719D-02
Leave Link 801 at Wed Mar 27 11:20:06 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= 3 LenV= 33375041
LASXX= 326 LTotXX= 326 LenRXX= 326
LTotAB= 470 MaxLAS= 7410 LenRXY= 7410
NonZer= 8346 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 728632
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 3.
(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= 33375041
LASXX= 126 LTotXX= 126 LenRXX= 2470
LTotAB= 113 MaxLAS= 2470 LenRXY= 113
NonZer= 2782 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 723479
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 = 0.4885363180D-02 E2= -0.7811643745D-02
alpha-beta T2 = 0.2596538478D-01 E2= -0.3827708939D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1016312473D+01
E2 = -0.4829686385D-01 EUMP2 = -0.28889473366033D+03
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.28884643680D+03 E(PMP2)= -0.28889473366D+03
Leave Link 804 at Wed Mar 27 11:20:06 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= 10
NAB= 3 NAA= 3 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
MP4(R+Q)= 0.16033914D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1344481D-02 conv= 1.00D-05.
RLE energy= -0.0470316636
E3= -0.14742085D-01 EROMP3= -0.28890947575D+03
E4(SDQ)= -0.37785811D-02 ROMP4(SDQ)= -0.28891325433D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.46995437E-01 E(Corr)= -288.89343223
NORM(A)= 0.10154178D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 1.2336575D-01 conv= 1.00D-05.
RLE energy= -0.0482629847
DE(Corr)= -0.61366628E-01 E(CORR)= -288.90780342 Delta=-1.44D-02
NORM(A)= 0.10162538D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 1.1604602D-01 conv= 1.00D-05.
RLE energy= -0.0767226906
DE(Corr)= -0.61721514E-01 E(CORR)= -288.90815831 Delta=-3.55D-04
NORM(A)= 0.10444495D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 5.7611009D-02 conv= 1.00D-05.
RLE energy= -0.0693958226
DE(Corr)= -0.70046082E-01 E(CORR)= -288.91648288 Delta=-8.32D-03
NORM(A)= 0.10357608D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 1.1554868D-02 conv= 1.00D-05.
RLE energy= -0.0671406985
DE(Corr)= -0.68033597E-01 E(CORR)= -288.91447039 Delta= 2.01D-03
NORM(A)= 0.10333383D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 2.3836546D-03 conv= 1.00D-05.
RLE energy= -0.0675322984
DE(Corr)= -0.67417400E-01 E(CORR)= -288.91385420 Delta= 6.16D-04
NORM(A)= 0.10337563D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 7.2697846D-05 conv= 1.00D-05.
RLE energy= -0.0675155100
DE(Corr)= -0.67524552E-01 E(CORR)= -288.91396135 Delta=-1.07D-04
NORM(A)= 0.10337388D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 4.2498824D-05 conv= 1.00D-05.
RLE energy= -0.0675218373
DE(Corr)= -0.67520194E-01 E(CORR)= -288.91395699 Delta= 4.36D-06
NORM(A)= 0.10337460D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 3.0796527D-06 conv= 1.00D-05.
RLE energy= -0.0675222535
DE(Corr)= -0.67522074E-01 E(CORR)= -288.91395887 Delta=-1.88D-06
NORM(A)= 0.10337464D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 7.8375078D-07 conv= 1.00D-05.
RLE energy= -0.0675221477
DE(Corr)= -0.67522193E-01 E(CORR)= -288.91395899 Delta=-1.19D-07
NORM(A)= 0.10337463D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 1.7860722D-07 conv= 1.00D-05.
RLE energy= -0.0675221658
DE(Corr)= -0.67522161E-01 E(CORR)= -288.91395896 Delta= 3.25D-08
NORM(A)= 0.10337463D+01
CI/CC converged in 11 iterations to DelEn= 3.25D-08 Conv= 1.00D-07 ErrA1= 1.79D-07 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 6 6 9 7 -0.106908D+00
Largest amplitude= 1.07D-01
Time for triples= 0.44 seconds.
T4(CCSD)= -0.10635458D-02
T5(CCSD)= -0.10009705D-04
CCSD(T)= -0.28891503251D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 11:20:12 2019, MaxMem= 33554432 cpu: 2.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
Virtual (?A) (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G)
(T2G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -68.81442 -6.15932 -4.26576 -4.26576 -4.25754
Alpha occ. eigenvalues -- -0.61689 -0.29559 -0.29559
Alpha virt. eigenvalues -- -0.00574 0.37090 0.44769 0.44769 0.47591
Alpha virt. eigenvalues -- 0.49660 0.49660 0.51619 0.51619 0.52302
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -68.81442 -6.15932 -4.26576 -4.26576 -4.25754
1 1 Si 1S 1.00085 -0.26493 0.00000 0.00000 0.00000
2 2S -0.00318 1.03245 0.00000 0.00000 0.00000
3 3S 0.00054 0.02830 0.00000 0.00000 0.00000
4 4S -0.00028 -0.00988 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99466
6 5PY 0.00000 0.00000 0.00000 0.99466 0.00000
7 5PZ 0.00000 0.00000 0.99388 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01841
9 6PY 0.00000 0.00000 0.00000 0.01841 0.00000
10 6PZ 0.00000 0.00000 0.02126 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00236
12 7PY 0.00000 0.00000 0.00000 -0.00236 0.00000
13 7PZ 0.00000 0.00000 -0.00354 0.00000 0.00000
14 8D 0 0.00001 0.00011 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 O O V (T2G)--V
Eigenvalues -- -0.61689 -0.29559 -0.29559 -0.00574 0.37090
1 1 Si 1S 0.06780 0.00000 0.00000 0.00000 -0.08873
2 2S -0.27601 0.00000 0.00000 0.00000 -0.12441
3 3S 0.53263 0.00000 0.00000 0.00000 -1.85851
4 4S 0.53773 0.00000 0.00000 0.00000 1.89041
5 5PX 0.00000 0.00000 -0.21672 0.00000 0.00000
6 5PY 0.00000 -0.21672 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.17655 0.00000
8 6PX 0.00000 0.00000 0.52767 0.00000 0.00000
9 6PY 0.00000 0.52767 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.34933 0.00000
11 7PX 0.00000 0.00000 0.60030 0.00000 0.00000
12 7PY 0.00000 0.60030 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.75472 0.00000
14 8D 0 -0.00313 0.00000 0.00000 0.00000 -0.01347
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
V V V (T2G)--V (T2G)--V
Eigenvalues -- 0.44769 0.44769 0.47591 0.49660 0.49660
1 1 Si 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 -0.28440 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.28440 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.31341 0.00000 0.00000
8 6PX 1.25755 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 1.25755 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 1.31823 0.00000 0.00000
11 7PX -1.16221 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -1.16221 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 -1.06840 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 1.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 1.00000
16 17 18
(T2G)--V (T2G)--V (T2G)--V
Eigenvalues -- 0.51619 0.51619 0.52302
1 1 Si 1S 0.00000 0.00000 -0.00096
2 2S 0.00000 0.00000 -0.00266
3 3S 0.00000 0.00000 -0.02337
4 4S 0.00000 0.00000 0.02714
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 0.99990
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 0.00000
18 8D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07649
2 2S -0.29543 1.14215
3 3S 0.02915 -0.11779 0.28449
4 4S 0.03880 -0.15862 0.28613 0.28926
5 5PX 0.00000 0.00000 0.00000 0.00000 1.03631
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 -0.09604
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 -0.13244
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 -0.00024 0.00098 -0.00166 -0.00168 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 1.03631
7 5PZ 0.00000 0.98779
8 6PX 0.00000 0.00000 0.27878
9 6PY -0.09604 0.00000 0.00000 0.27878
10 6PZ 0.00000 0.02113 0.00000 0.00000 0.00045
11 7PX 0.00000 0.00000 0.31672 0.00000 0.00000
12 7PY -0.13244 0.00000 0.00000 0.31672 0.00000
13 7PZ 0.00000 -0.00351 0.00000 0.00000 -0.00008
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 0.36036
12 7PY 0.00000 0.36036
13 7PZ 0.00000 0.00000 0.00001
14 8D 0 0.00000 0.00000 0.00000 0.00001
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 Si 1S 1.07649
2 2S -0.29543 1.14215
3 3S 0.02915 -0.11779 0.28449
4 4S 0.03880 -0.15862 0.28613 0.28926
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98934
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 0.01831
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 -0.00235
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 -0.00024 0.00098 -0.00166 -0.00168 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 0.98934
7 5PZ 0.00000 0.98779
8 6PX 0.00000 0.00000 0.00034
9 6PY 0.01831 0.00000 0.00000 0.00034
10 6PZ 0.00000 0.02113 0.00000 0.00000 0.00045
11 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000
12 7PY -0.00235 0.00000 0.00000 -0.00004 0.00000
13 7PZ 0.00000 -0.00351 0.00000 0.00000 -0.00008
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 0.00001
12 7PY 0.00000 0.00001
13 7PZ 0.00000 0.00000 0.00001
14 8D 0 0.00000 0.00000 0.00000 0.00001
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 Si 1S 2.15297
2 2S -0.15402 2.28430
3 3S -0.00169 -0.04363 0.56899
4 4S 0.00278 -0.08419 0.48835 0.57851
5 5PX 0.00000 0.00000 0.00000 0.00000 2.02565
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 -0.02281
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 -0.01086
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 2.02565
7 5PZ 0.00000 1.97558
8 6PX 0.00000 0.00000 0.27911
9 6PY -0.02281 0.00000 0.00000 0.27911
10 6PZ 0.00000 0.01241 0.00000 0.00000 0.00090
11 7PX 0.00000 0.00000 0.20111 0.00000 0.00000
12 7PY -0.01086 0.00000 0.00000 0.20111 0.00000
13 7PZ 0.00000 -0.00057 0.00000 0.00000 -0.00010
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 0.36037
12 7PY 0.00000 0.36037
13 7PZ 0.00000 0.00000 0.00003
14 8D 0 0.00000 0.00000 0.00000 0.00002
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 Si 1S 2.00004 1.00002 1.00002 0.00000
2 2S 2.00247 1.00123 1.00123 0.00000
3 3S 1.01202 0.50601 0.50601 0.00000
4 4S 0.98545 0.49273 0.49273 0.00000
5 5PX 1.99197 0.99744 0.99453 0.00292
6 5PY 1.99197 0.99744 0.99453 0.00292
7 5PZ 1.98742 0.99371 0.99371 0.00000
8 6PX 0.45741 0.45173 0.00569 0.44604
9 6PY 0.45741 0.45173 0.00569 0.44604
10 6PZ 0.01321 0.00661 0.00661 0.00000
11 7PX 0.55062 0.55083 -0.00021 0.55104
12 7PY 0.55062 0.55083 -0.00021 0.55104
13 7PZ -0.00064 -0.00032 -0.00032 0.00000
14 8D 0 0.00002 0.00001 0.00001 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 Si 14.000000
Atomic-Atomic Spin Densities.
1
1 Si 2.000000
Mulliken charges and spin densities:
1 2
1 Si 0.000000 2.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 31.8062
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= -15.8465 YY= -15.8465 ZZ= -11.0874
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.5864 YY= -1.5864 ZZ= 3.1727
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= -34.0889 YYYY= -34.0889 ZZZZ= -16.9047 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -11.3630 XXZZ= -8.4989 YYZZ= -8.4989
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-6.894227627291D+02 KE= 2.888459701522D+02
Symmetry AG KE= 2.137801735718D+02
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 1.062646001917D-37
Symmetry B3G KE= 1.062646001919D-37
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 2.437117662991D+01
Symmetry B2U KE= 2.534730997526D+01
Symmetry B3U KE= 2.534730997526D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -68.814422 92.243217
2 (A1G)--O -6.159317 13.264174
3 (T1U)--O -4.265756 12.185588
4 (T1U)--O -4.265756 12.203188
5 (T1U)--O -4.257544 12.203188
6 (A1G)--O -0.616885 1.382696
7 O -0.295590 0.940934
8 O -0.295590 0.940934
9 V -0.005742 0.675704
10 (T2G)--V 0.370897 1.517525
11 V 0.447692 1.720443
12 V 0.447692 1.720443
13 V 0.475909 2.003272
14 (T2G)--V 0.496597 0.962500
15 (T2G)--V 0.496597 0.962500
16 (T2G)--V 0.516187 0.962500
17 (T2G)--V 0.516187 0.962500
18 (T2G)--V 0.523016 0.962493
Total kinetic energy from orbitals= 2.907278371655D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.813609 0.813609 -1.627219
--------------------------------------------------------
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 -1.6272 172.622 61.596 57.580 0.0000 0.0000 1.0000
1 Si(29) Bbb 0.8136 -86.311 -30.798 -28.790 0.0000 1.0000 0.0000
Bcc 0.8136 -86.311 -30.798 -28.790 1.0000 0.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 11:20:12 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Si1(3)\LOOS\27-Mar-2019\
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\Si\\Version=ES64L-G0
9RevD.01\HF=-288.8464368\MP2=-288.8947337\MP3=-288.9094757\PUHF=-288.8
464368\PMP2-0=-288.8947337\MP4SDQ=-288.9132543\CCSD=-288.913959\CCSD(T
)=-288.9150325\RMSD=4.026e-09\PG=OH [O(Si1)]\\@
THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS,
AND HAVE NOT LOVE,
I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL.
AND THOUGH I HAVE THE GIFT OF PROPHECY,
AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE.
AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS,
AND HAVE NOT LOVE, I AM NOTHING.
AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR,
AND THOUGH I GIVE MY BODY TO BE BURNED,
AND HAVE NOT LOVE IT PROFITETH ME NOTHING.
LOVE SUFFERETH LONG, AND IS KIND,
LOVE ENVIETH NOT,
LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP,
DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN,
IS NOT EASILY PROVOKED, THINKETH NO EVIL,
REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH,
BEARETH ALL THINGS, BELIEVETH ALL THINGS,
HOPETH ALL THINGS, ENDURETH ALL THINGS.
LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL,
WHETHER THERE BE TONGUES, THEY SHALL CEASE,
WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY.
FOR WE KNOW IN PART, AND WE PROPHESY IN PART.
BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART
SHALL BE DONE AWAY.
WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD,
I THOUGHT AS A CHILD.
BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS.
FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE.
NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN.
AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE.
BUT THE GREATEST OF THESE IS LOVE.
I CORINTHIANS 13
Job cpu time: 0 days 0 hours 0 minutes 5.3 seconds.
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 11:20:13 2019.

4
G09/Mixed_core/Atoms/vdz/ccsdt_fc_vdz.template Normal file
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@ -0,0 +1,4 @@
#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2

8
G09/Mixed_core/Atoms/vdz/create_ezfio.sh Executable file
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@ -0,0 +1,8 @@
#! /bin/bash
for OUT in $( ls *.out ); do
MOL=${OUT%.*}
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
done

19
G09/Mixed_core/Atoms/vdz/create_input.sh Executable file
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@ -0,0 +1,19 @@
#! /bin/bash
if [ $# != 1 ]
then
echo "Please provide template file"
fi
if [ $# = 1 ]
then
for XYZ in $( ls *.g09_zmat ); do
MOL=${XYZ%.*}
cat $1 ${MOL}.g09_zmat > ${MOL}.inp
echo >> ${MOL}.inp
echo >> ${MOL}.inp
done
fi

15
G09/Mixed_core/Atoms/vdz/list_atoms Normal file
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@ -0,0 +1,15 @@
list_atom="
Be
Cl
C
F
H
Li
Mg
Na
N
O
P
Si
S
"

10
G09/Mixed_core/Atoms/vdz/run_g09.sh Executable file
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@ -0,0 +1,10 @@
#! /bin/bash
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
module load g09/d01
for INP in $( ls *.inp ); do
MOL=${INP%.*}
g09 ${MOL}.inp ${MOL}.out
done

24
G09/Mixed_core/Atoms/vdz/slurm-41712.out Normal file
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@ -0,0 +1,24 @@
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 0000000000000694, rsp 00007ffeb1426fd8, rbp 00007ffeb1427000
rsi 000000000000000b, rdi 0000000000000694, r8 00007f5005e55740
r9 0000000000000000, r10 00007ffeb1426a60, r11 0000000000000206
r12 00007ffeb1427500, r13 000000000238f520, r14 00000000013c5630
r15 00007f4ff5154ce0
--- traceback not available
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 0000000000000696, rsp 00007ffffa784978, rbp 00007ffffa7849a0
rsi 000000000000000b, rdi 0000000000000696, r8 00007f9a34445740
r9 0000000000000000, r10 00007ffffa7843e0, r11 0000000000000206
r12 00007ffffa784ea0, r13 000000000238f520, r14 00000000013c5630
r15 00007f9a2374a9a8
--- traceback not available
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 000000000000069d, rsp 00007ffd21c6ffe8, rbp 00007ffd21c70010
rsi 000000000000000b, rdi 000000000000069d, r8 00007f802ff98740
r9 0000000000000000, r10 00007ffd21c6fa60, r11 0000000000000206
r12 00007ffd21c70510, r13 000000000238f520, r14 00000000013c5630
r15 00007f801f2a43f8
--- traceback not available

2
G09/Mixed_core/Atoms/vqz/Be.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,1
Be

8
G09/Mixed_core/Atoms/vqz/Be.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2
0,1
Be

2445
G09/Mixed_core/Atoms/vqz/Be.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Mixed_core/Atoms/vqz/C.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,3
C

8
G09/Mixed_core/Atoms/vqz/C.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,3
C

2499
G09/Mixed_core/Atoms/vqz/C.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Mixed_core/Atoms/vqz/Cl.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,2
Cl

8
G09/Mixed_core/Atoms/vqz/Cl.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,2
Cl

2759
G09/Mixed_core/Atoms/vqz/Cl.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Mixed_core/Atoms/vqz/F.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,2
F

8
G09/Mixed_core/Atoms/vqz/F.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,2
F

2486
G09/Mixed_core/Atoms/vqz/F.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Mixed_core/Atoms/vqz/H.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,2
H

8
G09/Mixed_core/Atoms/vqz/H.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,2
H

532
G09/Mixed_core/Atoms/vqz/H.out Normal file
View File

@ -0,0 +1,532 @@
Entering Gaussian System, Link 0=g09
Input=H.inp
Output=H.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42177/Gau-43840.inp" -scrdir="/mnt/beegfs/tmpdir/42177/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 43841.
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
29-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVQZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=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 Fri Mar 29 12:48:36 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
H
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= 1
AtmWgt= 1.0078250
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.7928460
AtZNuc= 1.0000000
Leave Link 101 at Fri Mar 29 12:48:36 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry H(2)
Framework group OH[O(H)]
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 1 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Fri Mar 29 12:48:36 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
AO basis set (Overlap normalization):
Atom H1 Shell 1 S 3 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.8264000000D+02 0.2295075779D-01
0.1241000000D+02 0.1755401181D+00
0.2824000000D+01 0.8647035510D+00
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.7977000000D+00 0.1000000000D+01
Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.2581000000D+00 0.1000000000D+01
Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.8989000000D-01 0.1000000000D+01
Atom H1 Shell 5 P 1 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.2292000000D+01 0.1000000000D+01
Atom H1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.8380000000D+00 0.1000000000D+01
Atom H1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.2920000000D+00 0.1000000000D+01
Atom H1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.2062000000D+01 0.1000000000D+01
Atom H1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
0.6620000000D+00 0.1000000000D+01
Atom H1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
0.1397000000D+01 0.1000000000D+01
There are 10 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 6 symmetry adapted cartesian basis functions of B1U symmetry.
There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
There are 8 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 5 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
30 basis functions, 37 primitive gaussians, 35 cartesian basis functions
1 alpha electrons 0 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 Fri Mar 29 12:48:36 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= 30 RedAO= T EigKep= 1.32D-01 NBF= 8 2 2 2 1 5 5 5
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5
Leave Link 302 at Fri Mar 29 12:48:36 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Mar 29 12:48:37 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=-0.462514463259709
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G)
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G)
(T2G) (EG) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A)
(?A) (?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (EG)
(T2G) (T2G) (T2G)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Fri Mar 29 12:48:37 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=2079030.
IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006
LenX= 33498006 LenY= 33496340
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E=-0.495455813292184
DIIS: error= 1.98D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.495455813292184 IErMin= 1 ErrMin= 1.98D-02
ErrMax= 1.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 2.40D-03
IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.434 Goal= None Shift= 0.000
GapD= 0.434 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.17D-03 MaxDP=1.12D-01 OVMax= 9.90D-02
Cycle 2 Pass 1 IDiag 1:
E=-0.499867424817851 Delta-E= -0.004411611526 Rises=F Damp=F
DIIS: error= 3.92D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.499867424817851 IErMin= 2 ErrMin= 3.92D-03
ErrMax= 3.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.40D-03
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02
Coeff-Com: 0.322D-02 0.997D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.309D-02 0.997D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=7.59D-04 MaxDP=2.68D-02 DE=-4.41D-03 OVMax= 9.35D-03
Cycle 3 Pass 1 IDiag 1:
E=-0.499943349053807 Delta-E= -0.000075924236 Rises=F Damp=F
DIIS: error= 5.47D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.499943349053807 IErMin= 3 ErrMin= 5.47D-04
ErrMax= 5.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.08D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03
Coeff-Com: -0.202D-01 0.164D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.201D-01 0.163D-01 0.100D+01
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=9.72D-05 MaxDP=2.69D-03 DE=-7.59D-05 OVMax= 2.25D-03
Cycle 4 Pass 1 IDiag 1:
E=-0.499945557866533 Delta-E= -0.000002208813 Rises=F Damp=F
DIIS: error= 4.20D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.499945557866533 IErMin= 4 ErrMin= 4.20D-05
ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 1.49D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.235D-02-0.743D-02-0.510D-01 0.106D+01
Coeff: 0.235D-02-0.743D-02-0.510D-01 0.106D+01
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=8.63D-06 MaxDP=2.73D-04 DE=-2.21D-06 OVMax= 1.57D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.499945568478928 Delta-E= -0.000000010612 Rises=F Damp=F
DIIS: error= 2.62D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.499945568478928 IErMin= 5 ErrMin= 2.62D-06
ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 7.99D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00
Coeff: 0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=7.35D-07 MaxDP=2.23D-05 DE=-1.06D-08 OVMax= 1.47D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.499945568582988 Delta-E= -0.000000000104 Rises=F Damp=F
DIIS: error= 1.06D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.499945568582988 IErMin= 6 ErrMin= 1.06D-09
ErrMax= 1.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-18 BMatP= 5.12D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01
Coeff: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01
Gap= 0.412 Goal= None Shift= 0.000
RMSDP=2.96D-10 MaxDP=8.99D-09 DE=-1.04D-10 OVMax= 5.86D-09
SCF Done: E(ROHF) = -0.499945568583 A.U. after 6 cycles
NFock= 6 Conv=0.30D-09 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 4.999447883225D-01 PE=-9.998903569055D-01 EE= 0.000000000000D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Mar 29 12:48:38 2019, MaxMem= 33554432 cpu: 0.3
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
Range of M.O.s used for correlation: 1 30
NBasis= 30 NAE= 1 NBE= 0 NFC= 0 NFV= 0
NROrb= 30 NOA= 1 NOB= 0 NVA= 29 NVB= 30
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.2923426524D-24
Leave Link 801 at Fri Mar 29 12:48:39 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 33326122
LASXX= 1695 LTotXX= 1695 LenRXX= 1695
LTotAB= 1996 MaxLAS= 18900 LenRXY= 18900
NonZer= 21420 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 741491
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.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000000000D+01
E2 = -0.2923426524D-24 EUMP2 = -0.49994556858299D+00
Leave Link 804 at Fri Mar 29 12:48:39 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083.
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
Illegal file or unit passed to FileIO.
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139831669486960
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 6160384 FType=2 FMxFil=10000
Number 0 0 0 5 7 15
Base 4357701 4325376 5177344 4194304 4128768 4194441
End 4390912 4355064 6160384 4194441 4128859 4195999
End1 4390912 4355064 6160384 4194441 4128859 4195999
Wr Pntr 4357701 4325376 5177344 4194304 4128768 4195999
Rd Pntr 4357853 4325376 5177344 4194441 4128859 4195999
Length 33211 29688 983040 137 91 1558
Number 16 25 30 110 201 203
Base 4128859 3997696 4915200 4063232 4194304 4128768
End 4130764 3997725 4915229 4063261 4195999 4147668
End1 4130764 4063232 4980736 4128768 4259840 4194304
Wr Pntr 4128859 3997696 4915229 4063232 4194304 4128768
Rd Pntr 4130764 3997725 4915229 4063232 4194304 4128768
Length 1905 29 29 29 1695 18900
Number 501 502 503 507 508 514
Base 458752 720896 983040 1048576 2621440 2818048
End 459752 725046 983044 1048598 2621470 2818513
End1 524288 786432 1048576 1114112 2686976 2883584
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
Length 1000 4150 4 22 30 465
Number 515 516 517 518 520 521
Base 2752512 2686976 3014656 2949120 2424832 1638400
End 2754372 2688371 3014686 2950515 2424842 1638435
End1 2818048 2752512 3080192 3014656 2490368 1703936
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Length 1860 1395 30 1395 10 35
Number 522 523 524 526 528 530
Base 3145728 3080192 3342336 3407872 3473408 3538944
End 3145788 3080252 3343236 3408772 3473873 3539409
End1 3211264 3145728 3407872 3473408 3538944 3604480
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
Rd Pntr 3145788 3080192 3342336 3407872 3473408 3538944
Length 60 60 900 900 465 465
Number 532 534 536 538 540 545
Base 3735552 3211264 3801088 3866624 3932160 4456448
End 3736017 3211729 3801553 3867089 3933060 4456476
End1 3801088 3276800 3866624 3932160 3997696 4521984
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
Rd Pntr 3735552 3211264 3801553 3867089 3932160 4456448
Length 465 465 465 465 900 28
Number 547 548 549 551 552 559
Base 4587520 4653056 4718592 1376256 1245184 1900544
End 4587580 4654856 4719492 1376294 1245203 1900546
End1 4653056 4718592 4784128 1441792 1310720 1966080
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
Rd Pntr 4587580 4653056 4718592 1376256 1245184 1900544
Length 60 1800 900 38 19 2
Number 561 562 563 564 565 569
Base 1441792 1179648 3604480 3670016 2162688 4390912
End 1441793 1185754 3604510 3670046 2163168 4390914
End1 1507328 1245184 3670016 3735552 2228224 4456448
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4390912
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4390912
Length 1 6106 30 30 480 2
Number 571 577 579 580 581 582
Base 4357236 2097152 1310720 1769472 1835008 2031616
End 4357701 2097204 1310728 1769992 1835600 2031706
End1 4357701 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4357236 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4357236 2097152 1310720 1769472 1835008 2031616
Length 465 52 8 520 592 90
Number 583 584 598 600 603 605
Base 1966080 2228224 786432 5111808 2490368 2555904
End 1966082 2228230 786434 5112878 2490369 2555905
End1 2031616 2293760 851968 5177344 2555904 2621440
Wr Pntr 1966080 2228224 786432 5111808 2490368 2555904
Rd Pntr 1966080 2228224 786432 5111808 2490368 2555904
Length 2 6 2 1070 1 1
Number 606 607 619 634 670 674
Base 3276800 4521984 2293760 4355064 1703936 1114112
End 3276860 4522044 2293957 4357236 1704140 1114153
End1 3342336 4587520 2359296 4357236 1769472 1179648
Wr Pntr 3276800 4521984 2293760 4355064 1703936 1114112
Rd Pntr 3276800 4521984 2293760 4357236 1703936 1114112
Length 60 60 197 2172 204 41
Number 685 694 695 698 752 760
Base 2883584 4784128 2359296 1572864 4849664 4259840
End 2884484 4784188 2359355 1572870 4849671 4261640
End1 2949120 4849664 2424832 1638400 4915200 4325376
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
Rd Pntr 2883584 4784128 2359296 1572864 4849671 4259840
Length 900 60 59 6 7 1800
Number 761 989 991 992 993 994
Base 1507328 524288 655360 589824 393216 65536
End 1507329 544288 661922 589833 393416 65566
End1 1572864 589824 720896 655360 458752 131072
Wr Pntr 1507328 524288 655360 589824 393216 65536
Rd Pntr 1507328 524288 655360 589824 393216 65536
Length 1 20000 6562 9 200 30
Number 995 996 997 998 999 1001
Base 327680 196608 262144 131072 851968 4980736
End 327700 196808 262236 131272 954472 4980807
End1 393216 262144 327680 196608 983040 5046272
Wr Pntr 327680 196608 262144 131272 851968 4980736
Rd Pntr 327680 196608 262144 131272 851968 4980736
Length 20 200 92 200 102504 71
Number 2999
Base 5046272
End 5046301
End1 5111808
Wr Pntr 5046301
Rd Pntr 5046301
Length 29
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 131072 FType=2 FMxFil=10000
Number 0 508 522 536 538 634
Base 68928 65536 65766 67998 68463 65826
End 131072 65566 65826 68463 68928 67998
End1 131072 65566 65826 68463 68928 67998
Wr Pntr 68928 65536 65766 67998 68463 65826
Rd Pntr 68928 65536 65766 67998 68463 65826
Length 62144 30 60 465 465 2172
Number 998
Base 65566
End 65766
End1 65766
Wr Pntr 65566
Rd Pntr 65566
Length 200
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
defal = T LstWrd = 131072 FType=2 FMxFil=10000
Number 0
Base 65536
End 131072
End1 131072
Wr Pntr 65536
Rd Pntr 65536
Length 65536
Error termination in NtrErr:
NtrErr Called from FileIO.

2
G09/Mixed_core/Atoms/vqz/Li.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,2
Li

8
G09/Mixed_core/Atoms/vqz/Li.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2
0,2
Li

2434
G09/Mixed_core/Atoms/vqz/Li.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Mixed_core/Atoms/vqz/Mg.g09_zmat Normal file
View File

@ -0,0 +1,2 @@
0,1
Mg

8
G09/Mixed_core/Atoms/vqz/Mg.inp Normal file
View File

@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2
0,1
Mg

2733
G09/Mixed_core/Atoms/vqz/Mg.out Normal file
View File

File diff suppressed because it is too large Load Diff

2
G09/Mixed_core/Atoms/vqz/N.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,4
N

8
G09/Mixed_core/Atoms/vqz/N.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,4
N

2421
G09/Mixed_core/Atoms/vqz/N.out Normal file
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2
G09/Mixed_core/Atoms/vqz/Na.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,2
Na

8
G09/Mixed_core/Atoms/vqz/Na.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2
0,2
Na

2751
G09/Mixed_core/Atoms/vqz/Na.out Normal file
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2
G09/Mixed_core/Atoms/vqz/O.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,3
O

8
G09/Mixed_core/Atoms/vqz/O.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,3
O

2453
G09/Mixed_core/Atoms/vqz/O.out Normal file
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2
G09/Mixed_core/Atoms/vqz/P.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,4
P

8
G09/Mixed_core/Atoms/vqz/P.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,4
P

2728
G09/Mixed_core/Atoms/vqz/P.out Normal file
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2
G09/Mixed_core/Atoms/vqz/S.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,3
S

8
G09/Mixed_core/Atoms/vqz/S.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,3
S

2743
G09/Mixed_core/Atoms/vqz/S.out Normal file
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2
G09/Mixed_core/Atoms/vqz/Si.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,3
Si

8
G09/Mixed_core/Atoms/vqz/Si.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,3
Si

2794
G09/Mixed_core/Atoms/vqz/Si.out Normal file
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4
G09/Mixed_core/Atoms/vqz/ccsdt_fc_vqz.template Normal file
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@ -0,0 +1,4 @@
#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2

8
G09/Mixed_core/Atoms/vqz/create_ezfio.sh Executable file
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@ -0,0 +1,8 @@
#! /bin/bash
for OUT in $( ls *.out ); do
MOL=${OUT%.*}
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
done

19
G09/Mixed_core/Atoms/vqz/create_input.sh Executable file
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@ -0,0 +1,19 @@
#! /bin/bash
if [ $# != 1 ]
then
echo "Please provide template file"
fi
if [ $# = 1 ]
then
for XYZ in $( ls *.g09_zmat ); do
MOL=${XYZ%.*}
cat $1 ${MOL}.g09_zmat > ${MOL}.inp
echo >> ${MOL}.inp
echo >> ${MOL}.inp
done
fi

15
G09/Mixed_core/Atoms/vqz/list_atoms Normal file
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list_atom="
Be
Cl
C
F
H
Li
Mg
Na
N
O
P
Si
S
"

10
G09/Mixed_core/Atoms/vqz/run_g09.sh Executable file
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@ -0,0 +1,10 @@
#! /bin/bash
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
module load g09/d01
for INP in $( ls *.inp ); do
MOL=${INP%.*}
g09 ${MOL}.inp ${MOL}.out
done

24
G09/Mixed_core/Atoms/vqz/slurm-42177.out Normal file
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@ -0,0 +1,24 @@
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 000000000000ab41, rsp 00007ffe1ba32c08, rbp 00007ffe1ba32c30
rsi 000000000000000b, rdi 000000000000ab41, r8 00007f2d29c8f740
r9 0000000000000000, r10 00007ffe1ba32660, r11 0000000000000202
r12 00007ffe1ba33130, r13 000000000238f520, r14 00000000013c5630
r15 00007f2d18fcf570
--- traceback not available
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 000000000000ab43, rsp 00007ffc28938d38, rbp 00007ffc28938d60
rsi 000000000000000b, rdi 000000000000ab43, r8 00007f89f9cfd740
r9 0000000000000000, r10 00007ffc289387a0, r11 0000000000000202
r12 00007ffc28939260, r13 000000000238f520, r14 00000000013c5630
r15 00007f89e9263798
--- traceback not available
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 000000000000ab52, rsp 00007fff019c7778, rbp 00007fff019c77a0
rsi 000000000000000b, rdi 000000000000ab52, r8 00007f32f5785740
r9 0000000000000000, r10 00007fff019c71e0, r11 0000000000000206
r12 00007fff019c7ca0, r13 000000000238f520, r14 00000000013c5630
r15 00007f32e4daf948
--- traceback not available

2
G09/Mixed_core/Atoms/vtz/Be.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,1
Be

8
G09/Mixed_core/Atoms/vtz/Be.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
G2
0,1
Be

1233
G09/Mixed_core/Atoms/vtz/Be.out Normal file
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2
G09/Mixed_core/Atoms/vtz/C.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,3
C

8
G09/Mixed_core/Atoms/vtz/C.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVTZ pop=full gfprint
G2
0,3
C

1304
G09/Mixed_core/Atoms/vtz/C.out Normal file
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2
G09/Mixed_core/Atoms/vtz/Cl.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,2
Cl

8
G09/Mixed_core/Atoms/vtz/Cl.inp Normal file
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@ -0,0 +1,8 @@
#p ROCCSD(T) cc-pVTZ pop=full gfprint
G2
0,2
Cl

1434
G09/Mixed_core/Atoms/vtz/Cl.out Normal file
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2
G09/Mixed_core/Atoms/vtz/F.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,2
F

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