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added Small core data CC

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This commit is contained in:
Emmanuel Giner 2019-03-28 00:25:00 +01:00
parent 49b3ea461a
commit afbbf3f1bc
355 changed files with 333959 additions and 0 deletions
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9
G09/Small_core/Molecules/vdz/BeH.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,2
Be
H,1,RBEH
RBEH=1.34380733

975
G09/Small_core/Molecules/vdz/BeH.out Normal file
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Entering Gaussian System, Link 0=g09
Input=BeH.inp
Output=BeH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2530.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2531.
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 13:02:49 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Be
H 1 RBEH
Variables:
RBEH 1.34381
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 9 1
AtmWgt= 9.0121825 1.0078250
NucSpn= 3 1
AtZEff= 0.0000000 0.0000000
NQMom= 5.2880000 0.0000000
NMagM= -1.1779000 2.7928460
AtZNuc= 4.0000000 1.0000000
Leave Link 101 at Wed Mar 27 13:02:49 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
2 1 0 0.000000 0.000000 1.343807
---------------------------------------------------------------------
Stoichiometry BeH(2)
Framework group C*V[C*(HBe)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 4 0 0.000000 0.000000 0.268761
2 1 0 0.000000 0.000000 -1.075046
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
Leave Link 202 at Wed Mar 27 13:02:49 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 27 were deleted.
AO basis set (Overlap normalization):
Atom Be1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.507885565813
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 0.507885565813
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 0.507885565813
0.5890000000D-01 0.1000000000D+01
Atom Be1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.507885565813
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 0.507885565813
0.6018000000D-01 0.1000000000D+01
Atom Be1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.507885565813
0.2380000000D+00 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -2.031542263251
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -2.031542263251
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -2.031542263251
0.7270000000D+00 0.1000000000D+01
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
There are 10 symmetry adapted basis functions of A1 symmetry.
There are 1 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 4 symmetry adapted basis functions of B2 symmetry.
19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
3 alpha electrons 2 beta electrons
nuclear repulsion energy 1.5751579762 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 13:02:49 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= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
Leave Link 302 at Wed Mar 27 13:02:50 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 13:02:50 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= -15.1059900525107
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (SG) (PI) (PI) (SG)
The electronic state of the initial guess is 2-SG.
Leave Link 401 at Wed Mar 27 13:02:50 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=868738.
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
LenX= 33522678 LenY= 33521796
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -15.1364074205373
DIIS: error= 2.67D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -15.1364074205373 IErMin= 1 ErrMin= 2.67D-02
ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-03 BMatP= 9.52D-03
IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.160 Goal= None Shift= 0.000
GapD= 0.160 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.12D-02 MaxDP=1.65D-01 OVMax= 1.18D-01
Cycle 2 Pass 1 IDiag 1:
E= -15.1418281155593 Delta-E= -0.005420695022 Rises=F Damp=T
DIIS: error= 1.12D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -15.1418281155593 IErMin= 2 ErrMin= 1.12D-02
ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-03 BMatP= 9.52D-03
IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01
Coeff-Com: -0.739D+00 0.174D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.656D+00 0.166D+01
Gap= 0.131 Goal= None Shift= 0.000
RMSDP=5.99D-03 MaxDP=6.08D-02 DE=-5.42D-03 OVMax= 7.35D-02
Cycle 3 Pass 1 IDiag 1:
E= -15.1477052697496 Delta-E= -0.005877154190 Rises=F Damp=F
DIIS: error= 8.97D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -15.1477052697496 IErMin= 3 ErrMin= 8.97D-03
ErrMax= 8.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-04 BMatP= 2.14D-03
IDIUse=3 WtCom= 9.10D-01 WtEn= 8.97D-02
Coeff-Com: -0.492D+00 0.906D+00 0.586D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.448D+00 0.825D+00 0.623D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=5.53D-03 MaxDP=8.30D-02 DE=-5.88D-03 OVMax= 4.12D-02
Cycle 4 Pass 1 IDiag 1:
E= -15.1490862795854 Delta-E= -0.001381009836 Rises=F Damp=F
DIIS: error= 4.44D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -15.1490862795854 IErMin= 4 ErrMin= 4.44D-03
ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 5.63D-04
IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02
Coeff-Com: -0.294D+00 0.545D+00 0.237D-01 0.725D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.281D+00 0.521D+00 0.227D-01 0.737D+00
Gap= 0.134 Goal= None Shift= 0.000
RMSDP=1.24D-03 MaxDP=1.86D-02 DE=-1.38D-03 OVMax= 1.12D-02
Cycle 5 Pass 1 IDiag 1:
E= -15.1492919488062 Delta-E= -0.000205669221 Rises=F Damp=F
DIIS: error= 2.85D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -15.1492919488062 IErMin= 5 ErrMin= 2.85D-03
ErrMax= 2.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-05 BMatP= 1.20D-04
IDIUse=3 WtCom= 9.72D-01 WtEn= 2.85D-02
Coeff-Com: -0.767D-03 0.653D-02-0.500D-01-0.162D+01 0.267D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.745D-03 0.634D-02-0.486D-01-0.158D+01 0.262D+01
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=2.35D-03 MaxDP=3.39D-02 DE=-2.06D-04 OVMax= 2.09D-02
Cycle 6 Pass 1 IDiag 1:
E= -15.1494410346964 Delta-E= -0.000149085890 Rises=F Damp=F
DIIS: error= 2.49D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -15.1494410346964 IErMin= 6 ErrMin= 2.49D-05
ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.13D-09 BMatP= 5.04D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01
Coeff: 0.387D-03-0.178D-02 0.157D-01-0.267D-01-0.937D-02 0.102D+01
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=2.22D-05 MaxDP=2.71D-04 DE=-1.49D-04 OVMax= 1.45D-04
Cycle 7 Pass 1 IDiag 1:
E= -15.1494410519535 Delta-E= -0.000000017257 Rises=F Damp=F
DIIS: error= 7.64D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -15.1494410519535 IErMin= 7 ErrMin= 7.64D-06
ErrMax= 7.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-10 BMatP= 8.13D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01
Coeff-Com: 0.107D+01
Coeff: 0.259D-03-0.436D-03-0.132D-02 0.182D-01-0.222D-01-0.620D-01
Coeff: 0.107D+01
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=3.43D-06 MaxDP=4.85D-05 DE=-1.73D-08 OVMax= 3.39D-05
Cycle 8 Pass 1 IDiag 1:
E= -15.1494410528443 Delta-E= -0.000000000891 Rises=F Damp=F
DIIS: error= 1.99D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -15.1494410528443 IErMin= 8 ErrMin= 1.99D-06
ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 3.27D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01
Coeff-Com: -0.239D+00 0.123D+01
Coeff: -0.121D-04-0.166D-05 0.376D-03 0.636D-03-0.190D-02 0.118D-01
Coeff: -0.239D+00 0.123D+01
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=1.64D-06 MaxDP=2.23D-05 DE=-8.91D-10 OVMax= 1.46D-05
Cycle 9 Pass 1 IDiag 1:
E= -15.1494410529190 Delta-E= -0.000000000075 Rises=F Damp=F
DIIS: error= 8.88D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -15.1494410529190 IErMin= 9 ErrMin= 8.88D-08
ErrMax= 8.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-13 BMatP= 2.32D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03
Coeff-Com: 0.484D-01-0.367D+00 0.132D+01
Coeff: 0.810D-05-0.136D-04-0.445D-04 0.542D-03-0.894D-03 0.495D-03
Coeff: 0.484D-01-0.367D+00 0.132D+01
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=1.74D-07 MaxDP=2.63D-06 DE=-7.47D-11 OVMax= 1.39D-06
Cycle 10 Pass 1 IDiag 1:
E= -15.1494410529194 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 7.30D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -15.1494410529194 IErMin=10 ErrMin= 7.30D-08
ErrMax= 7.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-14 BMatP= 1.03D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03
Coeff-Com: -0.392D-03 0.159D-01-0.135D+00 0.112D+01
Coeff: 0.136D-05-0.255D-05 0.239D-06-0.273D-04 0.790D-04-0.120D-03
Coeff: -0.392D-03 0.159D-01-0.135D+00 0.112D+01
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=4.93D-08 MaxDP=6.67D-07 DE=-3.27D-13 OVMax= 4.40D-07
Cycle 11 Pass 1 IDiag 1:
E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.30D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -15.1494410529195 IErMin=11 ErrMin= 1.30D-08
ErrMax= 1.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-15 BMatP= 3.25D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04
Coeff-Com: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01
Coeff: 0.183D-07-0.845D-07 0.109D-05 0.174D-06 0.259D-06 0.265D-04
Coeff: -0.641D-03 0.401D-02-0.115D-01-0.922D-01 0.110D+01
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=1.04D-08 MaxDP=1.42D-07 DE=-1.17D-13 OVMax= 9.28D-08
Cycle 12 Pass 1 IDiag 1:
E= -15.1494410529195 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.40D-10 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=11 EnMin= -15.1494410529195 IErMin=12 ErrMin= 2.40D-10
ErrMax= 2.40D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-19 BMatP= 1.02D-15
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05
Coeff-Com: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01
Coeff: 0.172D-07-0.340D-07-0.116D-07 0.121D-05-0.224D-05 0.504D-05
Coeff: 0.554D-04-0.488D-03 0.577D-03 0.985D-02-0.988D-01 0.109D+01
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=1.27D-10 MaxDP=1.87D-09 DE= 1.07D-14 OVMax= 8.08D-10
SCF Done: E(ROHF) = -15.1494410529 A.U. after 12 cycles
NFock= 12 Conv=0.13D-09 -V/T= 2.0004
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 13:02:50 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= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Range of M.O.s used for correlation: 1 19
NBasis= 19 NAE= 3 NBE= 2 NFC= 0 NFV= 0
NROrb= 19 NOA= 3 NOB= 2 NVA= 16 NVB= 17
Singles contribution to E2= -0.1433618062D-03
Leave Link 801 at Wed Mar 27 13:02:51 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= 33383479
LASXX= 2436 LTotXX= 2436 LenRXX= 2436
LTotAB= 3186 MaxLAS= 11970 LenRXY= 11970
NonZer= 13338 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 735302
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= 2 LenV= 33383479
LASXX= 1709 LTotXX= 1709 LenRXX= 7980
LTotAB= 1489 MaxLAS= 7980 LenRXY= 1489
NonZer= 8892 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 730365
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 = 0.7862374596D-03 E2= -0.1288267651D-02
alpha-beta T2 = 0.1264753068D-01 E2= -0.2698234863D-01
beta-beta T2 = 0.6472537815D-05 E2= -0.4246008693D-04
ANorm= 0.1006776995D+01
E2 = -0.2845643817D-01 EUMP2 = -0.15177897491088D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177897491D+02
Leave Link 804 at Wed Mar 27 13:02:51 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=840442.
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= 190 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= 16
NAB= 6 NAA= 3 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
MP4(R+Q)= 0.78001837D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 3.3432480D-03 conv= 1.00D-05.
RLE energy= -0.0280886201
E3= -0.74236735D-02 EROMP3= -0.15185321165D+02
E4(SDQ)= -0.20662257D-02 ROMP4(SDQ)= -0.15187387390D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.28083652E-01 E(Corr)= -15.177524705
NORM(A)= 0.10065638D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 6.2483049D-02 conv= 1.00D-05.
RLE energy= -0.0286591097
DE(Corr)= -0.35412781E-01 E(CORR)= -15.184853834 Delta=-7.33D-03
NORM(A)= 0.10068678D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 5.9497616D-02 conv= 1.00D-05.
RLE energy= -0.0305884532
DE(Corr)= -0.35584313E-01 E(CORR)= -15.185025366 Delta=-1.72D-04
NORM(A)= 0.10080693D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 4.8963460D-02 conv= 1.00D-05.
RLE energy= -0.0533021354
DE(Corr)= -0.36223544E-01 E(CORR)= -15.185664596 Delta=-6.39D-04
NORM(A)= 0.10374731D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 8.2589113D-02 conv= 1.00D-05.
RLE energy= -0.0477325780
DE(Corr)= -0.43714716E-01 E(CORR)= -15.193155769 Delta=-7.49D-03
NORM(A)= 0.10278081D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 4.9205831D-02 conv= 1.00D-05.
RLE energy= -0.0390654704
DE(Corr)= -0.41919234E-01 E(CORR)= -15.191360287 Delta= 1.80D-03
NORM(A)= 0.10161362D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 7.8306368D-04 conv= 1.00D-05.
RLE energy= -0.0392775127
DE(Corr)= -0.39117830E-01 E(CORR)= -15.188558883 Delta= 2.80D-03
NORM(A)= 0.10165852D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 8.8013854D-04 conv= 1.00D-05.
RLE energy= -0.0391396039
DE(Corr)= -0.39213119E-01 E(CORR)= -15.188654172 Delta=-9.53D-05
NORM(A)= 0.10162964D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.6886450D-04 conv= 1.00D-05.
RLE energy= -0.0391608049
DE(Corr)= -0.39151348E-01 E(CORR)= -15.188592401 Delta= 6.18D-05
NORM(A)= 0.10163407D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.4138364D-05 conv= 1.00D-05.
RLE energy= -0.0391606196
DE(Corr)= -0.39160697E-01 E(CORR)= -15.188601750 Delta=-9.35D-06
NORM(A)= 0.10163403D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 3.0307670D-06 conv= 1.00D-05.
RLE energy= -0.0391606692
DE(Corr)= -0.39160645E-01 E(CORR)= -15.188601698 Delta= 5.18D-08
NORM(A)= 0.10163404D+01
CI/CC converged in 11 iterations to DelEn= 5.18D-08 Conv= 1.00D-07 ErrA1= 3.03D-06 Conv= 1.00D-05
Largest amplitude= 4.01D-02
Time for triples= 1.43 seconds.
T4(CCSD)= -0.41764780D-03
T5(CCSD)= -0.40713747D-05
CCSD(T)= -0.15189023417D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 13:02:58 2019, MaxMem= 33554432 cpu: 2.7
(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 (SG) (SG) (SG)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (SG) (PI) (PI) (SG)
The electronic state is 2-SG.
Alpha occ. eigenvalues -- -4.71811 -0.48235 -0.30971
Alpha virt. eigenvalues -- 0.04970 0.04970 0.17167 0.28029 0.34408
Alpha virt. eigenvalues -- 0.34408 0.37210 0.61103 0.61103 0.63742
Alpha virt. eigenvalues -- 0.63742 0.67880 1.17795 1.81252 1.81252
Alpha virt. eigenvalues -- 2.27779
Molecular Orbital Coefficients:
1 2 3 4 5
O O O V V
Eigenvalues -- -4.71811 -0.48235 -0.30971 0.04970 0.04970
1 1 Be 1S 0.99835 -0.12741 -0.12669 0.00000 0.00000
2 2S 0.01271 0.27579 0.37305 0.00000 0.00000
3 3S -0.00449 0.14738 0.45150 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.28033
5 4PY 0.00000 0.00000 0.00000 0.28033 0.00000
6 4PZ 0.00129 -0.24344 0.43422 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.80647
8 5PY 0.00000 0.00000 0.00000 0.80647 0.00000
9 5PZ -0.00061 -0.04459 0.25845 0.00000 0.00000
10 6D 0 0.00009 0.03682 0.01943 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00703
12 6D-1 0.00000 0.00000 0.00000 0.00703 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00179 0.39957 -0.12322 0.00000 0.00000
16 2S 0.00033 0.22614 -0.07425 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.01068
18 3PY 0.00000 0.00000 0.00000 0.01068 0.00000
19 3PZ 0.00130 0.02257 -0.00413 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.17167 0.28029 0.34408 0.34408 0.37210
1 1 Be 1S 0.01055 -0.00858 0.00000 0.00000 0.00470
2 2S 0.20115 1.45391 0.00000 0.00000 -0.82327
3 3S -1.68559 -1.43636 0.00000 0.00000 -0.43144
4 4PX 0.00000 0.00000 0.00000 1.20249 0.00000
5 4PY 0.00000 0.00000 1.20249 0.00000 0.00000
6 4PZ -0.07991 0.50346 0.00000 0.00000 1.00124
7 5PX 0.00000 0.00000 0.00000 -0.94176 0.00000
8 5PY 0.00000 0.00000 -0.94176 0.00000 0.00000
9 5PZ 1.64000 -0.56771 0.00000 0.00000 0.11903
10 6D 0 -0.05726 -0.00278 0.00000 0.00000 0.15564
11 6D+1 0.00000 0.00000 0.00000 0.00980 0.00000
12 6D-1 0.00000 0.00000 0.00980 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.14142 -0.02173 0.00000 0.00000 -0.04230
16 2S 1.73297 0.00907 0.00000 0.00000 1.60740
17 3PX 0.00000 0.00000 0.00000 0.02266 0.00000
18 3PY 0.00000 0.00000 0.02266 0.00000 0.00000
19 3PZ 0.03267 -0.00270 0.00000 0.00000 -0.02119
11 12 13 14 15
V V V V V
Eigenvalues -- 0.61103 0.61103 0.63742 0.63742 0.67880
1 1 Be 1S 0.00000 0.00000 0.00000 0.00000 -0.05990
2 2S 0.00000 0.00000 0.00000 0.00000 -0.28659
3 3S 0.00000 0.00000 0.00000 0.00000 -1.45334
4 4PX 0.00548 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00548 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.24734
7 5PX -0.00081 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -0.00081 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 1.17556
10 6D 0 0.00000 0.00000 0.00000 0.00000 -1.01333
11 6D+1 0.98612 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.98612 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 1.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.51454
16 2S 0.00000 0.00000 0.00000 0.00000 2.80762
17 3PX -0.03317 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 -0.03317 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.09149
16 17 18 19
V V V V
Eigenvalues -- 1.17795 1.81252 1.81252 2.27779
1 1 Be 1S 0.05283 0.00000 0.00000 -0.05978
2 2S -0.32692 0.00000 0.00000 -1.11976
3 3S 0.22966 0.00000 0.00000 -0.48287
4 4PX 0.00000 -0.23622 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.23622 0.00000
6 4PZ 0.64541 0.00000 0.00000 1.27279
7 5PX 0.00000 -0.02665 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.02665 0.00000
9 5PZ -0.17474 0.00000 0.00000 0.33342
10 6D 0 -0.92689 0.00000 0.00000 -0.80553
11 6D+1 0.00000 0.48451 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.48451 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 1.57044 0.00000 0.00000 0.76036
16 2S -0.75707 0.00000 0.00000 1.45066
17 3PX 0.00000 1.12259 0.00000 0.00000
18 3PY 0.00000 0.00000 1.12259 0.00000
19 3PZ -0.14315 0.00000 0.00000 1.38554
Alpha Density Matrix:
1 2 3 4 5
1 1 Be 1S 1.02899
2 2S -0.06971 0.21539
3 3S -0.08046 0.20902 0.22559
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ -0.02271 0.09486 0.16017 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 -0.02767 0.08411 0.11012 0.00000 0.00000
10 6D 0 -0.00706 0.01741 0.01420 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.03351 0.06425 0.00325 0.00000 0.00000
16 2S -0.01908 0.03467 -0.00020 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.00105 0.00470 0.00146 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.24782
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.12308 0.00000 0.00000 0.06879
10 6D 0 -0.00052 0.00000 0.00000 0.00338 0.00173
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.15078 0.00000 0.00000 -0.04967 0.01232
16 2S -0.08730 0.00000 0.00000 -0.02928 0.00688
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.00729 0.00000 0.00000 -0.00207 0.00075
11 12 13 14 15
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
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17484
16 2S 0.00000 0.00000 0.00000 0.00000 0.09951
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00953
16 17 18 19
16 2S 0.05665
17 3PX 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000
19 3PZ 0.00541 0.00000 0.00000 0.00053
Beta Density Matrix:
1 2 3 4 5
1 1 Be 1S 1.01294
2 2S -0.02245 0.07622
3 3S -0.02326 0.04059 0.02174
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.03230 -0.06712 -0.03588 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 0.00507 -0.01231 -0.00657 0.00000 0.00000
10 6D 0 -0.00460 0.01016 0.00543 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.04913 0.11022 0.05888 0.00000 0.00000
16 2S -0.02849 0.06237 0.03333 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.00158 0.00624 0.00332 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.05927
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.01086 0.00000 0.00000 0.00199
10 6D 0 -0.00896 0.00000 0.00000 -0.00164 0.00136
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.09727 0.00000 0.00000 -0.01782 0.01471
16 2S -0.05505 0.00000 0.00000 -0.01009 0.00833
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.00549 0.00000 0.00000 -0.00101 0.00083
11 12 13 14 15
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
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.15966
16 2S 0.00000 0.00000 0.00000 0.00000 0.09036
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00902
16 17 18 19
16 2S 0.05114
17 3PX 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000
19 3PZ 0.00511 0.00000 0.00000 0.00051
Full Mulliken population analysis:
1 2 3 4 5
1 1 Be 1S 2.04193
2 2S -0.01535 0.29161
3 3S -0.01723 0.20408 0.24733
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
15 2 H 1S -0.00386 0.06218 0.02067 0.00000 0.00000
16 2S -0.00621 0.06019 0.02327 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.00019 0.00260 0.00042 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.30708
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.07915 0.00000 0.00000 0.07078
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00309
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.12322 0.00000 0.00000 0.02504 0.01365
16 2S 0.06580 0.00000 0.00000 0.02310 0.00339
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00351 0.00000 0.00000 -0.00013 0.00012
11 12 13 14 15
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
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.33450
16 2S 0.00000 0.00000 0.00000 0.00000 0.13004
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19
16 2S 0.10780
17 3PX 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00104
Gross orbital populations:
Total Alpha Beta Spin
1 1 Be 1S 1.99908 0.99988 0.99921 0.00067
2 2S 0.60530 0.42019 0.18511 0.23507
3 3S 0.47853 0.38418 0.09434 0.28984
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.57875 0.43780 0.14096 0.29684
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.19794 0.17705 0.02089 0.15615
10 6D 0 0.02024 0.00954 0.01070 -0.00116
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
15 2 H 1S 0.70542 0.36495 0.34047 0.02448
16 2S 0.40736 0.20275 0.20462 -0.00187
17 3PX 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00737 0.00367 0.00370 -0.00003
Condensed to atoms (all electrons):
1 2
1 Be 3.463109 0.416740
2 H 0.416740 0.703411
Atomic-Atomic Spin Densities.
1 2
1 Be 0.988089 -0.010668
2 H -0.010668 0.033246
Mulliken charges and spin densities:
1 2
1 Be 0.120151 0.977421
2 H -0.120151 0.022579
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Be 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 23.3234
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.2347 Tot= 0.2347
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.6385 YY= -6.6385 ZZ= -11.1548
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.5054 YY= 1.5054 ZZ= -3.0109
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -6.1390 XYY= 0.0000
XXY= 0.0000 XXZ= -1.1296 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.1296 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -12.6579 YYYY= -12.6579 ZZZZ= -42.1336 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.2193 XXZZ= -9.0457 YYZZ= -9.0457
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.575157976226D+00 E-N=-3.791940321685D+01 KE= 1.514339738119D+01
Symmetry A1 KE= 1.514339738119D+01
Symmetry A2 KE=-4.093125882290D-52
Symmetry B1 KE= 0.000000000000D+00
Symmetry B2 KE= 0.000000000000D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -4.718115 6.779389
2 O -0.482347 0.554985
3 O -0.309713 0.474650
4 V 0.049696 0.216941
5 V 0.049696 0.216941
6 V 0.171665 0.253510
7 V 0.280290 0.625791
8 V 0.344081 0.837297
9 V 0.344081 0.837297
10 V 0.372100 0.781803
11 V 0.611028 0.834307
12 V 0.611028 0.834307
13 V 0.637419 0.833000
14 V 0.637419 0.833000
15 V 0.678798 0.986140
16 V 1.177950 1.915966
17 V 1.812520 2.108707
18 V 1.812520 2.108707
19 V 2.277787 2.794780
Total kinetic energy from orbitals= 1.561804699664D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Be(9) 0.26338 -165.50896 -59.05771 -55.20785
2 H(1) 0.01378 61.59549 21.97880 20.54604
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.056993 -0.056993 0.113986
2 Atom -0.011221 -0.011221 0.022443
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.0570 4.275 1.525 1.426 1.0000 0.0000 0.0000
1 Be(9) Bbb -0.0570 4.275 1.525 1.426 0.0000 1.0000 0.0000
Bcc 0.1140 -8.550 -3.051 -2.852 0.0000 0.0000 1.0000
Baa -0.0112 -5.987 -2.136 -1.997 1.0000 0.0000 0.0000
2 H(1) Bbb -0.0112 -5.987 -2.136 -1.997 0.0000 1.0000 0.0000
Bcc 0.0224 11.974 4.273 3.994 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 13:02:58 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\Be1H1(2)\LOOS\27-Mar-20
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G
2\\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1
494411\MP2=-15.1778975\MP3=-15.1853212\PUHF=-15.1494411\PMP2-0=-15.177
8975\MP4SDQ=-15.1873874\CCSD=-15.1886017\CCSD(T)=-15.1890234\RMSD=1.26
6e-10\PG=C*V [C*(H1Be1)]\\@
THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT;
MORE BEAUTIFUL THAN IT IS USEFUL;
IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED.
-- THOREAU
Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 13:02:59 2019.

5
G09/Small_core/Molecules/vdz/BeH.xyz Normal file
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@ -0,0 +1,5 @@
0,2
Be
H,1,RBEH
RBEH=1.34380733

14
G09/Small_core/Molecules/vdz/C2H2.inp Normal file
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@ -0,0 +1,14 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
C,1,CC
X,2,1.,1,90.
H,2,CH,3,90.,1,180.,0
X,1,1.,2,90.,3,180.,0
H,1,CH,5,90.,2,180.,0
CC=1.1989086
CH=1.06216907

1661
G09/Small_core/Molecules/vdz/C2H2.out Normal file
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File diff suppressed because it is too large Load Diff

10
G09/Small_core/Molecules/vdz/C2H2.xyz Normal file
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@ -0,0 +1,10 @@
0,1
C
C,1,CC
X,2,1.,1,90.
H,2,CH,3,90.,1,180.,0
X,1,1.,2,90.,3,180.,0
H,1,CH,5,90.,2,180.,0
CC=1.1989086
CH=1.06216907

15
G09/Small_core/Molecules/vdz/C2H4.inp Normal file
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@ -0,0 +1,15 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
C,1,RCC
H,1,RCH,2,HCC
H,1,RCH,2,HCC,3,180.,0
H,2,RCH,1,HCC,3,0.,0
H,2,RCH,1,HCC,3,180.,0
RCC=1.32718886
RCH=1.08577456
HCC=121.95017938

2203
G09/Small_core/Molecules/vdz/C2H4.out Normal file
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11
G09/Small_core/Molecules/vdz/C2H4.xyz Normal file
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@ -0,0 +1,11 @@
0,1
C
C,1,RCC
H,1,RCH,2,HCC
H,1,RCH,2,HCC,3,180.,0
H,2,RCH,1,HCC,3,0.,0
H,2,RCH,1,HCC,3,180.,0
RCC=1.32718886
RCH=1.08577456
HCC=121.95017938

17
G09/Small_core/Molecules/vdz/C2H6.inp Normal file
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@ -0,0 +1,17 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
C,1,AA
H,1,AH,2,HAA
H,1,AH,2,HAA,3,120.,0
H,1,AH,2,HAA,3,-120.,0
H,2,AH,1,HAA,3,180.,0
H,2,AH,1,HAA,6,120.,0
H,2,AH,1,HAA,6,-120.,0
AA=1.53003633
AH=1.09484731
HAA=111.3741399

2816
G09/Small_core/Molecules/vdz/C2H6.out Normal file
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13
G09/Small_core/Molecules/vdz/C2H6.xyz Normal file
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@ -0,0 +1,13 @@
0,1
C
C,1,AA
H,1,AH,2,HAA
H,1,AH,2,HAA,3,120.,0
H,1,AH,2,HAA,3,-120.,0
H,2,AH,1,HAA,3,180.,0
H,2,AH,1,HAA,6,120.,0
H,2,AH,1,HAA,6,-120.,0
AA=1.53003633
AH=1.09484731
HAA=111.3741399

9
G09/Small_core/Molecules/vdz/CH.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,2
C
H,1,RCH
RCH=1.13062603

939
G09/Small_core/Molecules/vdz/CH.out Normal file
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@ -0,0 +1,939 @@
Entering Gaussian System, Link 0=g09
Input=CH.inp
Output=CH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2624.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2625.
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 13:21:16 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
C
H 1 RCH
Variables:
RCH 1.13063
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 12 1
AtmWgt= 12.0000000 1.0078250
NucSpn= 0 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460
AtZNuc= 6.0000000 1.0000000
Leave Link 101 at Wed Mar 27 13:21:16 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
2 1 0 0.000000 0.000000 1.130626
---------------------------------------------------------------------
Stoichiometry CH(2)
Framework group C*V[C*(HC)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.161518
2 1 0 0.000000 0.000000 -0.969108
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703
Leave Link 202 at Wed Mar 27 13:21:16 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 27 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630
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 0.305224793630
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 0.305224793630
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.305224793630
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 0.305224793630
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.305224793630
0.5500000000D+00 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.831348761781
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.831348761781
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.831348761781
0.7270000000D+00 0.1000000000D+01
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
There are 10 symmetry adapted basis functions of A1 symmetry.
There are 1 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 4 symmetry adapted basis functions of B2 symmetry.
19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
4 alpha electrons 3 beta electrons
nuclear repulsion energy 2.8082347012 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 13:21:17 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= 19 RedAO= T EigKep= 7.81D-02 NBF= 10 1 4 4
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
Leave Link 302 at Wed Mar 27 13:21:17 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 13:21:17 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-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= -38.2079523762217
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI)
Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG)
Leave Link 401 at Wed Mar 27 13:21:17 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=868738.
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
LenX= 33522678 LenY= 33521796
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -38.2633207029640
DIIS: error= 3.01D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -38.2633207029640 IErMin= 1 ErrMin= 3.01D-02
ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02
IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.170 Goal= None Shift= 0.000
GapD= 0.170 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.08D-03 MaxDP=3.17D-02 OVMax= 2.63D-02
Cycle 2 Pass 1 IDiag 1:
E= -38.2658000463085 Delta-E= -0.002479343344 Rises=F Damp=T
DIIS: error= 1.64D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -38.2658000463085 IErMin= 2 ErrMin= 1.64D-02
ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 1.23D-02
IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01
Coeff-Com: -0.108D+01 0.208D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.904D+00 0.190D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=1.96D-03 MaxDP=1.77D-02 DE=-2.48D-03 OVMax= 1.39D-02
Cycle 3 Pass 1 IDiag 1:
E= -38.2686545404905 Delta-E= -0.002854494182 Rises=F Damp=F
DIIS: error= 1.05D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -38.2686545404905 IErMin= 3 ErrMin= 1.05D-03
ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 3.51D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02
Coeff-Com: -0.150D+00 0.253D+00 0.897D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.149D+00 0.250D+00 0.898D+00
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=2.69D-04 MaxDP=2.87D-03 DE=-2.85D-03 OVMax= 2.92D-03
Cycle 4 Pass 1 IDiag 1:
E= -38.2686867724748 Delta-E= -0.000032231984 Rises=F Damp=F
DIIS: error= 2.58D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -38.2686867724748 IErMin= 4 ErrMin= 2.58D-04
ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.18D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03
Coeff-Com: 0.731D-01-0.135D+00-0.246D+00 0.131D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.729D-01-0.135D+00-0.245D+00 0.131D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=1.32D-04 MaxDP=9.07D-04 DE=-3.22D-05 OVMax= 1.22D-03
Cycle 5 Pass 1 IDiag 1:
E= -38.2686897985073 Delta-E= -0.000003026033 Rises=F Damp=F
DIIS: error= 7.87D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -38.2686897985073 IErMin= 5 ErrMin= 7.87D-05
ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 1.25D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00
Coeff: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=2.12D-05 MaxDP=1.48D-04 DE=-3.03D-06 OVMax= 1.67D-04
Cycle 6 Pass 1 IDiag 1:
E= -38.2686898898865 Delta-E= -0.000000091379 Rises=F Damp=F
DIIS: error= 2.54D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -38.2686898898865 IErMin= 6 ErrMin= 2.54D-05
ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-09 BMatP= 6.27D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01
Coeff: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=1.14D-05 MaxDP=9.46D-05 DE=-9.14D-08 OVMax= 8.80D-05
Cycle 7 Pass 1 IDiag 1:
E= -38.2686899030431 Delta-E= -0.000000013157 Rises=F Damp=F
DIIS: error= 1.67D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -38.2686899030431 IErMin= 7 ErrMin= 1.67D-06
ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-11 BMatP= 6.56D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00
Coeff-Com: 0.130D+01
Coeff: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00
Coeff: 0.130D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=1.17D-06 MaxDP=1.07D-05 DE=-1.32D-08 OVMax= 6.50D-06
Cycle 8 Pass 1 IDiag 1:
E= -38.2686899031317 Delta-E= -0.000000000089 Rises=F Damp=F
DIIS: error= 1.25D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -38.2686899031317 IErMin= 8 ErrMin= 1.25D-07
ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 4.69D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01
Coeff-Com: -0.239D+00 0.119D+01
Coeff: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01
Coeff: -0.239D+00 0.119D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=4.51D-08 MaxDP=3.70D-07 DE=-8.86D-11 OVMax= 3.21D-07
Cycle 9 Pass 1 IDiag 1:
E= -38.2686899031322 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.46D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -38.2686899031322 IErMin= 9 ErrMin= 1.46D-08
ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 3.26D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02
Coeff-Com: 0.340D-01-0.272D+00 0.124D+01
Coeff: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02
Coeff: 0.340D-01-0.272D+00 0.124D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=8.30D-09 MaxDP=4.43D-08 DE=-4.26D-13 OVMax= 6.04D-08
SCF Done: E(ROHF) = -38.2686899031 A.U. after 9 cycles
NFock= 9 Conv=0.83D-08 -V/T= 2.0010
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 3.823088553604D+01 PE=-9.479850090294D+01 EE= 1.549069076256D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 13:21:17 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= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
Range of M.O.s used for correlation: 1 19
NBasis= 19 NAE= 4 NBE= 3 NFC= 0 NFV= 0
NROrb= 19 NOA= 4 NOB= 3 NVA= 15 NVB= 16
Singles contribution to E2= -0.2531554730D-02
Leave Link 801 at Wed Mar 27 13:21:18 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= 4 LenV= 33383648
LASXX= 3003 LTotXX= 3003 LenRXX= 3003
LTotAB= 3946 MaxLAS= 15960 LenRXY= 15960
NonZer= 17784 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 739859
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= 33383648
LASXX= 2436 LTotXX= 2436 LenRXX= 11970
LTotAB= 1944 MaxLAS= 11970 LenRXY= 1944
NonZer= 13338 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 734810
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 = 0.3401827385D-02 E2= -0.9394977315D-02
alpha-beta T2 = 0.2724283242D-01 E2= -0.7070963002D-01
beta-beta T2 = 0.8921879631D-03 E2= -0.2540311019D-02
ANorm= 0.1016326947D+01
E2 = -0.8517647308D-01 EUMP2 = -0.38353866376214D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.38268689903D+02 E(PMP2)= -0.38353866376D+02
Leave Link 804 at Wed Mar 27 13:21:18 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=840442.
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= 190 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)= 0.20461867D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1584617D-02 conv= 1.00D-05.
RLE energy= -0.0836616507
E3= -0.18922121D-01 EROMP3= -0.38372788497D+02
E4(SDQ)= -0.43597246D-02 ROMP4(SDQ)= -0.38377148222D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.83632749E-01 E(Corr)= -38.352322652
NORM(A)= 0.10156600D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.3832993D-01 conv= 1.00D-05.
RLE energy= -0.0852663183
DE(Corr)= -0.10219450 E(CORR)= -38.370884401 Delta=-1.86D-02
NORM(A)= 0.10163434D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.3070912D-01 conv= 1.00D-05.
RLE energy= -0.0912682953
DE(Corr)= -0.10263203 E(CORR)= -38.371321933 Delta=-4.38D-04
NORM(A)= 0.10194032D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.0080870D-01 conv= 1.00D-05.
RLE energy= -0.1044781624
DE(Corr)= -0.10454543 E(CORR)= -38.373235330 Delta=-1.91D-03
NORM(A)= 0.10282640D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.3005698D-02 conv= 1.00D-05.
RLE energy= -0.1089733789
DE(Corr)= -0.10881442 E(CORR)= -38.377504326 Delta=-4.27D-03
NORM(A)= 0.10319891D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 9.6229715D-03 conv= 1.00D-05.
RLE energy= -0.1107898537
DE(Corr)= -0.11023031 E(CORR)= -38.378920214 Delta=-1.42D-03
NORM(A)= 0.10335952D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.0476028D-04 conv= 1.00D-05.
RLE energy= -0.1108003378
DE(Corr)= -0.11080000 E(CORR)= -38.379489907 Delta=-5.70D-04
NORM(A)= 0.10336135D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.0959029D-04 conv= 1.00D-05.
RLE energy= -0.1108051502
DE(Corr)= -0.11080149 E(CORR)= -38.379491390 Delta=-1.48D-06
NORM(A)= 0.10336253D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.7711933D-05 conv= 1.00D-05.
RLE energy= -0.1108049102
DE(Corr)= -0.11080476 E(CORR)= -38.379494668 Delta=-3.28D-06
NORM(A)= 0.10336260D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.4189377D-05 conv= 1.00D-05.
RLE energy= -0.1108045787
DE(Corr)= -0.11080472 E(CORR)= -38.379494620 Delta= 4.84D-08
NORM(A)= 0.10336258D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.0873701D-06 conv= 1.00D-05.
RLE energy= -0.1108045452
DE(Corr)= -0.11080460 E(CORR)= -38.379494503 Delta= 1.17D-07
NORM(A)= 0.10336257D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.2903149D-06 conv= 1.00D-05.
RLE energy= -0.1108045421
DE(Corr)= -0.11080455 E(CORR)= -38.379494452 Delta= 5.08D-08
NORM(A)= 0.10336256D+01
CI/CC converged in 12 iterations to DelEn= 5.08D-08 Conv= 1.00D-07 ErrA1= 2.29D-06 Conv= 1.00D-05
Largest amplitude= 9.92D-02
Time for triples= 1.65 seconds.
T4(CCSD)= -0.19123060D-02
T5(CCSD)= -0.13381867D-05
CCSD(T)= -0.38381408096D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 13:21:25 2019, MaxMem= 33554432 cpu: 3.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (?A)
Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055
Alpha virt. eigenvalues -- 0.04889 0.20695 0.63590 0.64600 0.72563
Alpha virt. eigenvalues -- 0.74476 0.92165 1.21082 1.23526 1.37085
Alpha virt. eigenvalues -- 1.37117 1.82447 1.99329 1.99480 2.64071
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O V
Eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055 0.04889
1 1 C 1S 0.99767 -0.18239 -0.10570 0.00000 0.00000
2 2S 0.01492 0.40712 0.23475 0.00000 0.00000
3 3S -0.00432 0.37243 0.45730 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.45233
5 4PY 0.00000 0.00000 0.00000 0.64993 0.00000
6 4PZ -0.00273 -0.14987 0.45424 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.67740
8 5PY 0.00000 0.00000 0.00000 0.48238 0.00000
9 5PZ 0.00109 -0.03867 0.27498 0.00000 0.00000
10 6D 0 0.00122 0.01576 -0.03754 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02486
12 6D-1 0.00000 0.00000 0.00000 -0.02771 0.00000
13 6D+2 -0.00037 -0.00214 -0.00036 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00130 0.31631 -0.29972 0.00000 0.00000
16 2S 0.00159 0.06120 -0.15907 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.01779
18 3PY 0.00000 0.00000 0.00000 0.01981 0.00000
19 3PZ -0.00130 0.03386 -0.00860 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.20695 0.63590 0.64600 0.72563 0.74476
1 1 C 1S 0.07982 0.04972 0.00000 0.00000 -0.01265
2 2S -0.09874 -0.05026 0.00000 0.00000 0.64846
3 3S -1.34412 -0.43817 0.00000 0.00000 -0.40806
4 4PX 0.00000 0.00000 0.00000 1.08287 0.00000
5 4PY 0.00000 0.00000 -0.97877 0.00000 0.00000
6 4PZ 0.27415 -0.32125 0.00000 0.00000 0.82561
7 5PX 0.00000 0.00000 0.00000 -0.97522 0.00000
8 5PY 0.00000 0.00000 1.08427 0.00000 0.00000
9 5PZ 0.94954 1.19892 0.00000 0.00000 -0.73430
10 6D 0 -0.03896 0.15724 0.00000 0.00000 0.19587
11 6D+1 0.00000 0.00000 0.00000 -0.01096 0.00000
12 6D-1 0.00000 0.00000 0.00504 0.00000 0.00000
13 6D+2 0.00121 0.00481 0.00000 0.00000 0.00168
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.02238 1.00301 0.00000 0.00000 0.53833
16 2S 2.09507 -0.03741 0.00000 0.00000 -0.66861
17 3PX 0.00000 0.00000 0.00000 0.05277 0.00000
18 3PY 0.00000 0.00000 -0.04153 0.00000 0.00000
19 3PZ 0.02844 -0.03248 0.00000 0.00000 -0.18788
11 12 13 14 15
V V V V V
Eigenvalues -- 0.92165 1.21082 1.23526 1.37085 1.37117
1 1 C 1S 0.01134 0.00000 0.00000 0.00000 -0.00034
2 2S -1.63251 0.00000 0.00000 0.00000 0.00930
3 3S 2.79151 0.00000 0.00000 0.00000 -0.01444
4 4PX 0.00000 0.00000 0.10530 0.00000 0.00000
5 4PY 0.00000 0.09624 0.00000 0.00000 0.00000
6 4PZ 0.33744 0.00000 0.00000 0.00000 -0.00026
7 5PX 0.00000 0.00000 0.09759 0.00000 0.00000
8 5PY 0.00000 0.10186 0.00000 0.00000 0.00000
9 5PZ -1.14954 0.00000 0.00000 0.00000 0.00298
10 6D 0 0.12387 0.00000 0.00000 0.00000 -0.00397
11 6D+1 0.00000 0.00000 0.69138 0.00000 0.00000
12 6D-1 0.00000 0.69206 0.00000 0.00000 0.00000
13 6D+2 0.00620 0.00000 0.00000 0.00000 0.99996
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
15 2 H 1S 0.13792 0.00000 0.00000 0.00000 -0.00310
16 2S -1.79349 0.00000 0.00000 0.00000 0.01164
17 3PX 0.00000 0.00000 -0.49815 0.00000 0.00000
18 3PY 0.00000 -0.49791 0.00000 0.00000 0.00000
19 3PZ -0.26241 0.00000 0.00000 0.00000 0.00545
16 17 18 19
V V V V
Eigenvalues -- 1.82447 1.99329 1.99480 2.64071
1 1 C 1S -0.02403 0.00000 0.00000 0.05648
2 2S -0.41230 0.00000 0.00000 -0.48850
3 3S 0.65430 0.00000 0.00000 -1.27934
4 4PX 0.00000 -0.10297 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.09612 0.00000
6 4PZ 0.18998 0.00000 0.00000 1.04759
7 5PX 0.00000 -0.22869 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.23031 0.00000
9 5PZ -0.59092 0.00000 0.00000 0.78989
10 6D 0 0.96270 0.00000 0.00000 -1.14463
11 6D+1 0.00000 0.87263 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.87206 0.00000
13 6D+2 -0.00016 0.00000 0.00000 -0.00203
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.83706 0.00000 0.00000 1.50839
16 2S -0.05181 0.00000 0.00000 0.82516
17 3PX 0.00000 1.04871 0.00000 0.00000
18 3PY 0.00000 0.00000 1.04929 0.00000
19 3PZ 0.41006 0.00000 0.00000 1.59731
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03978
2 2S -0.08419 0.22108
3 3S -0.12058 0.25891 0.34784
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241
6 4PZ -0.02340 0.04558 0.15192 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 0.31351
9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000
10 6D 0 0.00231 -0.00238 -0.01130 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 -0.01801
13 6D+2 0.00006 -0.00096 -0.00096 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000
16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.01287
19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.22880
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.23269
9 5PZ 0.13070 0.00000 0.00000 0.07711
10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.01337 0.00000 0.00000
13 6D+2 0.00016 0.00000 0.00000 -0.00002 -0.00002
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624
16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00955 0.00000 0.00000
19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00077
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989
16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329
16 17 18 19
16 2S 0.02905
17 3PX 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00039
19 3PZ 0.00344 0.00000 0.00000 0.00122
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03978
2 2S -0.08419 0.22108
3 3S -0.12058 0.25891 0.34784
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ -0.02340 0.04558 0.15192 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 -0.02093 0.04882 0.11134 0.00000 0.00000
10 6D 0 0.00231 -0.00238 -0.01130 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 0.00006 -0.00096 -0.00096 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000
16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.22880
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.13070 0.00000 0.00000 0.07711
10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166
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 0.00016 0.00000 0.00000 -0.00002 -0.00002
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624
16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086
11 12 13 14 15
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
15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989
16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329
16 17 18 19
16 2S 0.02905
17 3PX 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000
19 3PZ 0.00344 0.00000 0.00000 0.00122
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.07957
2 2S -0.03471 0.44215
3 3S -0.04331 0.41447 0.69569
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241
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 0.16640
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00251 0.03651 -0.01700 0.00000 0.00000
16 2S 0.00125 -0.01137 -0.07189 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00257
19 3PZ -0.00111 0.00898 0.00422 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.45760
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.23269
9 5PZ 0.13874 0.00000 0.00000 0.15422
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00332
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.13680 0.00000 0.00000 0.10663 0.01287
16 2S 0.03421 0.00000 0.00000 0.04980 0.00114
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00268 0.00000 0.00000
19 3PZ 0.00737 0.00000 0.00000 0.00030 0.00036
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00077
13 6D+2 0.00000 0.00000 0.00001
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37977
16 2S 0.00000 0.00000 0.00000 0.00000 0.09181
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00023 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19
16 2S 0.05810
17 3PX 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00039
19 3PZ 0.00000 0.00000 0.00000 0.00244
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99918 0.99959 0.99959 0.00000
2 2S 0.85604 0.42802 0.42802 0.00000
3 3S 0.98217 0.49109 0.49109 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.59137 0.59137 0.00000 0.59137
6 4PZ 0.77472 0.38736 0.38736 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.40176 0.40176 0.00000 0.40176
9 5PZ 0.44969 0.22484 0.22484 0.00000
10 6D 0 0.01768 0.00884 0.00884 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00100 0.00100 0.00000 0.00100
13 6D+2 0.00001 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.74489 0.37244 0.37244 0.00000
16 2S 0.15305 0.07653 0.07653 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00587 0.00587 0.00000 0.00587
19 3PZ 0.02256 0.01128 0.01128 0.00000
Condensed to atoms (all electrons):
1 2
1 C 5.771602 0.302029
2 H 0.302029 0.624340
Atomic-Atomic Spin Densities.
1 2
1 C 0.988662 0.005473
2 H 0.005473 0.000392
Mulliken charges and spin densities:
1 2
1 C -0.073631 0.994135
2 H 0.073631 0.005865
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 19.2827
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.5940 Tot= 1.5940
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.4906 YY= -7.5259 ZZ= -7.6564
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.4004 YY= -0.6349 ZZ= -0.7654
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9992 XYY= 0.0000
XXY= 0.0000 XXZ= -0.4597 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.7457 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -4.8865 YYYY= -8.7212 ZZZZ= -14.4960 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.2679 XXZZ= -3.4031 YYZZ= -4.0921
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.808234701212D+00 E-N=-9.479850087553D+01 KE= 3.823088553604D+01
Symmetry A1 KE= 3.702063835761D+01
Symmetry A2 KE= 5.606196710394D-37
Symmetry B1 KE= 9.075400226448D-33
Symmetry B2 KE= 1.210247178430D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -11.325631 16.049874
2 O -0.867819 1.293719
3 O -0.469346 1.166727
4 O -0.410551 1.210247
5 V 0.048886 0.820310
6 V 0.206946 0.636115
7 V 0.635899 1.222255
8 V 0.646001 1.831558
9 V 0.725630 2.217725
10 V 0.744759 2.040403
11 V 0.921647 2.055898
12 V 1.210825 1.754288
13 V 1.235263 1.756121
14 V 1.370854 1.925000
15 V 1.371172 1.924997
16 V 1.824471 2.446343
17 V 1.993289 2.430714
18 V 1.994797 2.428778
19 V 2.640713 4.045635
Total kinetic energy from orbitals= 3.944113271447D+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
2 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.615022 1.227226 -0.612204
2 Atom -0.066532 -0.000985 0.067518
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.6150 -82.530 -29.449 -27.529 1.0000 0.0000 0.0000
1 C(13) Bbb -0.6122 -82.152 -29.314 -27.403 0.0000 0.0000 1.0000
Bcc 1.2272 164.682 58.763 54.932 0.0000 1.0000 0.0000
Baa -0.0665 -35.498 -12.667 -11.841 1.0000 0.0000 0.0000
2 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.0000 1.0000 0.0000
Bcc 0.0675 36.024 12.854 12.016 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 13:21:25 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\C1H1(2)\LOOS\27-Mar-201
9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2
\\0,2\C\H,1,1.13062603\\Version=ES64L-G09RevD.01\HF=-38.2686899\MP2=-3
8.3538664\MP3=-38.3727885\PUHF=-38.2686899\PMP2-0=-38.3538664\MP4SDQ=-
38.3771482\CCSD=-38.3794945\CCSD(T)=-38.3814081\RMSD=8.305e-09\PG=C*V
[C*(H1C1)]\\@
MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS.
RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM.
I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS.
Job cpu time: 0 days 0 hours 0 minutes 5.2 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 13:21:25 2019.

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G09/Small_core/Molecules/vdz/CH.xyz Normal file
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0,2
C
H,1,RCH
RCH=1.13062603

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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
H,1,CH
H,1,CH,2,HCH
CH=1.11792921
HCH=99.85526193

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G09/Small_core/Molecules/vdz/CH2_1A1.xyz Normal file
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0,1
C
H,1,CH
H,1,CH,2,HCH
CH=1.11792921
HCH=99.85526193

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G09/Small_core/Molecules/vdz/CH2_3B1.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,3
C
H,1,RCH
H,1,RCH,2,HCH
RCH=1.08097342
HCH=133.83742404

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G09/Small_core/Molecules/vdz/CH2_3B1.xyz Normal file
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0,3
C
H,1,RCH
H,1,RCH,2,HCH
RCH=1.08097342
HCH=133.83742404

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G09/Small_core/Molecules/vdz/CH3.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,2
C
H,1,CH
H,1,CH,2,120.
H,1,CH,2,120.,3,180.,0
CH=1.08130823

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0,2
C
H,1,CH
H,1,CH,2,120.
H,1,CH,2,120.,3,180.,0
CH=1.08130823

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G09/Small_core/Molecules/vdz/CH3Cl.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
Cl,1,CCl
H,1,CH,2,HCCl
H,1,CH,2,HCCl,3,120.,0
H,1,CH,2,HCCl,3,240.,0
CCl=1.79885648
CH=1.08881113
HCCl=108.3077969

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0,1
C
Cl,1,CCl
H,1,CH,2,HCCl
H,1,CH,2,HCCl,3,120.,0
H,1,CH,2,HCCl,3,240.,0
CCl=1.79885648
CH=1.08881113
HCCl=108.3077969

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G09/Small_core/Molecules/vdz/CH3SH.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

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0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

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G09/Small_core/Molecules/vdz/CH4.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
H,1,RCH
H,1,RCH,2,109.47122063
H,1,RCH,2,109.47122063,3,109.47122063,1
H,1,RCH,2,109.47122063,3,109.47122063,-1
RCH=1.09185419

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0,1
C
H,1,RCH
H,1,RCH,2,109.47122063
H,1,RCH,2,109.47122063,3,109.47122063,1
H,1,RCH,2,109.47122063,3,109.47122063,-1
RCH=1.09185419

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G09/Small_core/Molecules/vdz/CH4O.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

2219
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17
G09/Small_core/Molecules/vdz/CH4O.xyz Normal file
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@ -0,0 +1,17 @@
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

9
G09/Small_core/Molecules/vdz/CN.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,2
C
N,1,R
R=1.16945125

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5
G09/Small_core/Molecules/vdz/CN.xyz Normal file
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@ -0,0 +1,5 @@
0,2
C
N,1,R
R=1.16945125

9
G09/Small_core/Molecules/vdz/CO.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
O
C,1,RCO
RCO=1.1309114

1235
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5
G09/Small_core/Molecules/vdz/CO.xyz Normal file
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@ -0,0 +1,5 @@
0,1
O
C,1,RCO
RCO=1.1309114

11
G09/Small_core/Molecules/vdz/CO2.inp Normal file
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@ -0,0 +1,11 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
O,1,R
X,1,1.,2,90.
O,1,R,3,90.,2,180.,0
R=1.16287946

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7
G09/Small_core/Molecules/vdz/CO2.xyz Normal file
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@ -0,0 +1,7 @@
0,1
C
O,1,R
X,1,1.,2,90.
O,1,R,3,90.,2,180.,0
R=1.16287946

9
G09/Small_core/Molecules/vdz/CS.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
S,1,CS
CS=1.54093216

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5
G09/Small_core/Molecules/vdz/CS.xyz Normal file
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@ -0,0 +1,5 @@
0,1
C
S,1,CS
CS=1.54093216

9
G09/Small_core/Molecules/vdz/Cl2.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
Cl
Cl,1,R
R=2.01648224

1606
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5
G09/Small_core/Molecules/vdz/Cl2.xyz Normal file
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@ -0,0 +1,5 @@
0,1
Cl
Cl,1,R
R=2.01648224

9
G09/Small_core/Molecules/vdz/ClF.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
F
Cl,1,R1
R1=1.64275079

1491
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5
G09/Small_core/Molecules/vdz/ClF.xyz Normal file
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@ -0,0 +1,5 @@
0,1
F
Cl,1,R1
R1=1.64275079

9
G09/Small_core/Molecules/vdz/ClO.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,2
Cl
O,1,R
R=1.59262773

1564
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5
G09/Small_core/Molecules/vdz/ClO.xyz Normal file
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@ -0,0 +1,5 @@
0,2
Cl
O,1,R
R=1.59262773

9
G09/Small_core/Molecules/vdz/F2.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
F
F,1,FF
FF=1.38792514

1232
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5
G09/Small_core/Molecules/vdz/F2.xyz Normal file
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@ -0,0 +1,5 @@
0,1
F
F,1,FF
FF=1.38792514

13
G09/Small_core/Molecules/vdz/H2CO.inp Normal file
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@ -0,0 +1,13 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
O
C,1,RCO
H,2,RH,1,THETA
H,2,RH,1,THETA,3,180.,0
RCO=1.19995954
THETA=122.47953272
RH=1.1108676

1702
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9
G09/Small_core/Molecules/vdz/H2CO.xyz Normal file
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@ -0,0 +1,9 @@
0,1
O
C,1,RCO
H,2,RH,1,THETA
H,2,RH,1,THETA,3,180.,0
RCO=1.19995954
THETA=122.47953272
RH=1.1108676

11
G09/Small_core/Molecules/vdz/H2O.inp Normal file
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@ -0,0 +1,11 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
O
H,1,OH
H,1,OH,2,HOH
OH=0.96210248
HOH=103.71685008

1098
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7
G09/Small_core/Molecules/vdz/H2O.xyz Normal file
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@ -0,0 +1,7 @@
0,1
O
H,1,OH
H,1,OH,2,HOH
OH=0.96210248
HOH=103.71685008

14
G09/Small_core/Molecules/vdz/H2O2.inp Normal file
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@ -0,0 +1,14 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
O
O,1,AA
H,1,AH4,2,H4AA
H,2,AH4,1,H4AA,3,H4AAH8,0
AA=1.44582784
AH4=0.9672488
H4AA=100.44937014
H4AAH8=112.33679746

1704
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10
G09/Small_core/Molecules/vdz/H2O2.xyz Normal file
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@ -0,0 +1,10 @@
0,1
O
O,1,AA
H,1,AH4,2,H4AA
H,2,AH4,1,H4AA,3,H4AAH8,0
AA=1.44582784
AH4=0.9672488
H4AA=100.44937014
H4AAH8=112.33679746

12
G09/Small_core/Molecules/vdz/H2S.inp Normal file
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@ -0,0 +1,12 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
S
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,180.,0
R=1.34531822
A=46.20925632

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8
G09/Small_core/Molecules/vdz/H2S.xyz Normal file
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@ -0,0 +1,8 @@
0,1
S
X,1,1.
H,1,R,2,A
H,1,R,2,A,3,180.,0
R=1.34531822
A=46.20925632

21
G09/Small_core/Molecules/vdz/H3COH.inp Normal file
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@ -0,0 +1,21 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

2220
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17
G09/Small_core/Molecules/vdz/H3COH.xyz Normal file
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@ -0,0 +1,17 @@
0,1
C
O,1,AB
H,1,AH3,2,H3AB
H,2,BH9,1,H9BA,3,180.,0
X,1,1.,2,BAH12,3,180.,0
H,1,AH1,5,H1AH2,2,90.,0
H,1,AH1,5,H1AH2,2,-90.,0
AB=1.41526798
AH1=1.10037418
AH3=1.09348232
BH9=0.96129158
H1AH2=54.13726394
BAH12=131.31510075
H3AB=106.94071399
H9BA=107.8511363

21
G09/Small_core/Molecules/vdz/H3CSH.inp Normal file
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@ -0,0 +1,21 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

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17
G09/Small_core/Molecules/vdz/H3CSH.xyz Normal file
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@ -0,0 +1,17 @@
0,1
C
S,1,CS
H,2,SH,1,CSH
H,1,CHA,2,HACS,3,180.,0
X,1,1.,2,XCS,3,0.,0
H,1,CHB,5,HALF,2,90.,0
H,1,CHB,5,HALF,2,-90.,0
CS=1.82939003
SH=1.34584251
CHA=1.09139903
CHB=1.09069821
CSH=97.1035912
HACS=106.02325623
XCS=129.48465195
HALF=55.21415843

12
G09/Small_core/Molecules/vdz/HCN.inp Normal file
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@ -0,0 +1,12 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
C
N,1,AB
X,1,1.,2,90.
H,1,AH,3,90.,2,180.,0
AB=1.15174191
AH=1.06658792

1442
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8
G09/Small_core/Molecules/vdz/HCN.xyz Normal file
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@ -0,0 +1,8 @@
0,1
C
N,1,AB
X,1,1.,2,90.
H,1,AH,3,90.,2,180.,0
AB=1.15174191
AH=1.06658792

12
G09/Small_core/Molecules/vdz/HCO.inp Normal file
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@ -0,0 +1,12 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,2
C
O,1,CO
H,1,CH,2,HCO
CO=1.17621067
CH=1.12859543
HCO=124.03532275

1527
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8
G09/Small_core/Molecules/vdz/HCO.xyz Normal file
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@ -0,0 +1,8 @@
0,2
C
O,1,CO
H,1,CH,2,HCO
CO=1.17621067
CH=1.12859543
HCO=124.03532275

9
G09/Small_core/Molecules/vdz/HCl.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
Cl
H,1,R
R=1.28367324

1059
G09/Small_core/Molecules/vdz/HCl.out Normal file
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5
G09/Small_core/Molecules/vdz/HCl.xyz Normal file
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@ -0,0 +1,5 @@
0,1
Cl
H,1,R
R=1.28367324

9
G09/Small_core/Molecules/vdz/HF.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
F
H,1,R
R=0.91945793

916
G09/Small_core/Molecules/vdz/HF.out Normal file
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@ -0,0 +1,916 @@
Entering Gaussian System, Link 0=g09
Input=HF.inp
Output=HF.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2769.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2770.
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 13:43:06 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
F
H 1 R
Variables:
R 0.91946
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 19 1
AtmWgt= 18.9984033 1.0078250
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.6288670 2.7928460
AtZNuc= 9.0000000 1.0000000
Leave Link 101 at Wed Mar 27 13:43:06 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
2 1 0 0.000000 0.000000 0.919458
---------------------------------------------------------------------
Stoichiometry FH
Framework group C*V[C*(HF)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 9 0 0.000000 0.000000 0.091946
2 1 0 0.000000 0.000000 -0.827512
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 624.6208053 624.6208053
Leave Link 202 at Wed Mar 27 13:43:06 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 27 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.173752367841
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 0.173752367841
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 0.173752367841
0.3897000000D+00 0.1000000000D+01
Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.173752367841
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 0.173752367841
0.3471000000D+00 0.1000000000D+01
Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.173752367841
0.1640000000D+01 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.563771310569
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 0.000000000000 -1.563771310569
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.563771310569
0.7270000000D+00 0.1000000000D+01
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
There are 10 symmetry adapted basis functions of A1 symmetry.
There are 1 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 4 symmetry adapted basis functions of B2 symmetry.
19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 5.1797855257 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 13:43:06 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= 19 RedAO= T EigKep= 1.00D-01 NBF= 10 1 4 4
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
Leave Link 302 at Wed Mar 27 13:43:07 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 13:43:07 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-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= -100.010653721365
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Mar 27 13:43:07 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=868752.
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
LenX= 33522678 LenY= 33521796
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -99.9892018526272
DIIS: error= 4.60D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -99.9892018526272 IErMin= 1 ErrMin= 4.60D-02
ErrMax= 4.60D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-02 BMatP= 5.88D-02
IDIUse=3 WtCom= 5.40D-01 WtEn= 4.60D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.737 Goal= None Shift= 0.000
GapD= 0.737 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=8.34D-03 MaxDP=7.55D-02 OVMax= 7.12D-02
Cycle 2 Pass 1 IDiag 1:
E= -100.011245736168 Delta-E= -0.022043883541 Rises=F Damp=F
DIIS: error= 2.04D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -100.011245736168 IErMin= 2 ErrMin= 2.04D-02
ErrMax= 2.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-02 BMatP= 5.88D-02
IDIUse=3 WtCom= 7.96D-01 WtEn= 2.04D-01
Coeff-Com: 0.304D+00 0.696D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.242D+00 0.758D+00
Gap= 0.822 Goal= None Shift= 0.000
RMSDP=3.53D-03 MaxDP=2.74D-02 DE=-2.20D-02 OVMax= 2.25D-02
Cycle 3 Pass 1 IDiag 1:
E= -100.018998202636 Delta-E= -0.007752466468 Rises=F Damp=F
DIIS: error= 4.27D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -100.018998202636 IErMin= 3 ErrMin= 4.27D-03
ErrMax= 4.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-04 BMatP= 1.44D-02
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.27D-02
Coeff-Com: -0.242D-01 0.114D+00 0.910D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.232D-01 0.109D+00 0.914D+00
Gap= 0.810 Goal= None Shift= 0.000
RMSDP=5.88D-04 MaxDP=6.20D-03 DE=-7.75D-03 OVMax= 6.35D-03
Cycle 4 Pass 1 IDiag 1:
E= -100.019304303508 Delta-E= -0.000306100873 Rises=F Damp=F
DIIS: error= 4.06D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -100.019304303508 IErMin= 4 ErrMin= 4.06D-04
ErrMax= 4.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-06 BMatP= 4.46D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.06D-03
Coeff-Com: 0.427D-02-0.516D-01-0.264D+00 0.131D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.426D-02-0.514D-01-0.263D+00 0.131D+01
Gap= 0.812 Goal= None Shift= 0.000
RMSDP=1.22D-04 MaxDP=9.11D-04 DE=-3.06D-04 OVMax= 1.41D-03
Cycle 5 Pass 1 IDiag 1:
E= -100.019312221159 Delta-E= -0.000007917650 Rises=F Damp=F
DIIS: error= 9.24D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -100.019312221159 IErMin= 5 ErrMin= 9.24D-05
ErrMax= 9.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 5.59D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01
Coeff: 0.456D-03 0.124D-02-0.172D-02-0.161D+00 0.116D+01
Gap= 0.812 Goal= None Shift= 0.000
RMSDP=2.56D-05 MaxDP=1.94D-04 DE=-7.92D-06 OVMax= 3.32D-04
Cycle 6 Pass 1 IDiag 1:
E= -100.019312509591 Delta-E= -0.000000288433 Rises=F Damp=F
DIIS: error= 1.57D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -100.019312509591 IErMin= 6 ErrMin= 1.57D-05
ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-09 BMatP= 1.40D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01
Coeff: -0.206D-03 0.176D-02 0.105D-01-0.302D-01-0.198D+00 0.122D+01
Gap= 0.812 Goal= None Shift= 0.000
RMSDP=5.55D-06 MaxDP=3.50D-05 DE=-2.88D-07 OVMax= 6.44D-05
Cycle 7 Pass 1 IDiag 1:
E= -100.019312517928 Delta-E= -0.000000008337 Rises=F Damp=F
DIIS: error= 8.77D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -100.019312517928 IErMin= 7 ErrMin= 8.77D-07
ErrMax= 8.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-12 BMatP= 4.24D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00
Coeff-Com: 0.121D+01
Coeff: 0.433D-04-0.407D-03-0.238D-02 0.820D-02 0.350D-01-0.252D+00
Coeff: 0.121D+01
Gap= 0.812 Goal= None Shift= 0.000
RMSDP=1.52D-07 MaxDP=9.41D-07 DE=-8.34D-09 OVMax= 1.33D-06
Cycle 8 Pass 1 IDiag 1:
E= -100.019312517938 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 5.55D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -100.019312517938 IErMin= 8 ErrMin= 5.55D-08
ErrMax= 5.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-14 BMatP= 9.38D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01
Coeff-Com: -0.191D+00 0.117D+01
Coeff: -0.504D-05 0.496D-04 0.288D-03-0.106D-02-0.368D-02 0.290D-01
Coeff: -0.191D+00 0.117D+01
Gap= 0.812 Goal= None Shift= 0.000
RMSDP=1.86D-08 MaxDP=1.10D-07 DE=-9.24D-12 OVMax= 1.39D-07
Cycle 9 Pass 1 IDiag 1:
E= -100.019312517938 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.08D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -100.019312517938 IErMin= 9 ErrMin= 4.08D-09
ErrMax= 4.08D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-16 BMatP= 4.57D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02
Coeff-Com: 0.226D-01-0.181D+00 0.116D+01
Coeff: 0.503D-06-0.524D-05-0.305D-04 0.119D-03 0.342D-03-0.296D-02
Coeff: 0.226D-01-0.181D+00 0.116D+01
Gap= 0.812 Goal= None Shift= 0.000
RMSDP=1.61D-09 MaxDP=1.12D-08 DE=-8.53D-14 OVMax= 1.31D-08
SCF Done: E(ROHF) = -100.019312518 A.U. after 9 cycles
NFock= 9 Conv=0.16D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.000206182568D+02 PE=-2.506902900701D+02 EE= 4.547057376965D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 13:43:07 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= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Range of M.O.s used for correlation: 1 19
NBasis= 19 NAE= 5 NBE= 5 NFC= 0 NFV= 0
NROrb= 19 NOA= 5 NOB= 5 NVA= 14 NVB= 14
Singles contribution to E2= -0.2874334650D-17
Leave Link 801 at Wed Mar 27 13:43:08 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= 5 LenV= 33383922
LASXX= 3529 LTotXX= 3529 LenRXX= 3529
LTotAB= 4680 MaxLAS= 19950 LenRXY= 19950
NonZer= 22230 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 744375
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= 33383922
LASXX= 3529 LTotXX= 3529 LenRXX= 19950
LTotAB= 2555 MaxLAS= 19950 LenRXY= 2555
NonZer= 22230 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 743401
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 = 0.5249548264D-02 E2= -0.2714768152D-01
alpha-beta T2 = 0.2937438907D-01 E2= -0.1495915195D+00
beta-beta T2 = 0.5249548264D-02 E2= -0.2714768152D-01
ANorm= 0.1019741872D+01
E2 = -0.2038868826D+00 EUMP2 = -0.10022319940052D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.10001931252D+03 E(PMP2)= -0.10022319940D+03
Leave Link 804 at Wed Mar 27 13:43:08 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=840442.
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= 190 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)= 0.36903833D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 1.0927040D-02 conv= 1.00D-05.
RLE energy= -0.2028821584
E3= -0.26806835D-02 EROMP3= -0.10022588008D+03
E4(SDQ)= -0.21774841D-02 ROMP4(SDQ)= -0.10022805757D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20287718 E(Corr)= -100.22218970
NORM(A)= 0.10195421D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.2287604D-01 conv= 1.00D-05.
RLE energy= -0.2031734939
DE(Corr)= -0.20540009 E(CORR)= -100.22471260 Delta=-2.52D-03
NORM(A)= 0.10195570D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.1156953D-01 conv= 1.00D-05.
RLE energy= -0.2064954466
DE(Corr)= -0.20570021 E(CORR)= -100.22501273 Delta=-3.00D-04
NORM(A)= 0.10203620D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.8273581D-02 conv= 1.00D-05.
RLE energy= -0.2110276279
DE(Corr)= -0.20746777 E(CORR)= -100.22678029 Delta=-1.77D-03
NORM(A)= 0.10222841D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.5190248D-02 conv= 1.00D-05.
RLE energy= -0.2083535964
DE(Corr)= -0.21012536 E(CORR)= -100.22943788 Delta=-2.66D-03
NORM(A)= 0.10210820D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.0388335D-02 conv= 1.00D-05.
RLE energy= -0.2088401375
DE(Corr)= -0.20854991 E(CORR)= -100.22786243 Delta= 1.58D-03
NORM(A)= 0.10212891D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.1690444D-04 conv= 1.00D-05.
RLE energy= -0.2088445050
DE(Corr)= -0.20884565 E(CORR)= -100.22815817 Delta=-2.96D-04
NORM(A)= 0.10212908D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.3401999D-05 conv= 1.00D-05.
RLE energy= -0.2088448020
DE(Corr)= -0.20884481 E(CORR)= -100.22815733 Delta= 8.44D-07
NORM(A)= 0.10212911D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.7243125D-06 conv= 1.00D-05.
RLE energy= -0.2088447972
DE(Corr)= -0.20884481 E(CORR)= -100.22815733 Delta= 1.40D-09
NORM(A)= 0.10212911D+01
CI/CC converged in 9 iterations to DelEn= 1.40D-09 Conv= 1.00D-07 ErrA1= 5.72D-06 Conv= 1.00D-05
Largest amplitude= 4.71D-02
Time for triples= 2.34 seconds.
T4(CCSD)= -0.20643115D-02
T5(CCSD)= 0.12282058D-03
CCSD(T)= -0.10023009882D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 13:43:16 2019, MaxMem= 33554432 cpu: 4.6
(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 (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864
Alpha virt. eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645
Alpha virt. eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460
Alpha virt. eigenvalues -- 4.00460 4.27795 4.27795 5.05277
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -26.27817 -1.58259 -0.74622 -0.62864 -0.62864
1 1 F 1S 0.99707 -0.22407 -0.05535 0.00000 0.00000
2 2S 0.01455 0.48196 0.11343 0.00000 0.00000
3 3S -0.00277 0.48170 0.28840 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.66441
5 4PY 0.00000 0.00000 0.00000 0.66441 0.00000
6 4PZ -0.00109 -0.06219 0.55564 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.47536
8 5PY 0.00000 0.00000 0.00000 0.47536 0.00000
9 5PZ 0.00055 0.00680 0.30031 0.00000 0.00000
10 6D 0 -0.00005 0.00541 -0.01804 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01226
12 6D-1 0.00000 0.00000 0.00000 -0.01226 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00017 0.17336 -0.38685 0.00000 0.00000
16 2S 0.00059 0.00561 -0.04046 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.03393
18 3PY 0.00000 0.00000 0.00000 0.03393 0.00000
19 3PZ -0.00036 0.04502 -0.05722 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.18332 0.80763 1.41104 1.41104 1.41645
1 1 F 1S 0.06410 0.02784 0.00000 0.00000 0.05460
2 2S -0.06448 -0.12137 0.00000 0.00000 -0.22912
3 3S -0.66826 0.13956 0.00000 0.00000 -0.58570
4 4PX 0.00000 0.00000 0.00000 0.84793 0.00000
5 4PY 0.00000 0.00000 0.84793 0.00000 0.00000
6 4PZ 0.21891 0.37028 0.00000 0.00000 -0.64595
7 5PX 0.00000 0.00000 0.00000 -0.74900 0.00000
8 5PY 0.00000 0.00000 -0.74900 0.00000 0.00000
9 5PZ 0.33707 0.19447 0.00000 0.00000 1.61563
10 6D 0 -0.00825 0.07368 0.00000 0.00000 0.02034
11 6D+1 0.00000 0.00000 0.00000 0.02227 0.00000
12 6D-1 0.00000 0.00000 0.02227 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.08868 1.27665 0.00000 0.00000 1.07857
16 2S 1.26330 -0.90961 0.00000 0.00000 0.11601
17 3PX 0.00000 0.00000 0.00000 -0.44066 0.00000
18 3PY 0.00000 0.00000 -0.44066 0.00000 0.00000
19 3PZ 0.01807 -0.32487 0.00000 0.00000 0.51442
11 12 13 14 15
V V V V V
Eigenvalues -- 1.60444 1.60444 2.13434 2.49210 4.00460
1 1 F 1S 0.00000 0.00000 0.04715 0.04492 0.00000
2 2S 0.00000 0.00000 -1.67755 -0.24014 0.00000
3 3S 0.00000 0.00000 2.39683 -0.97195 0.00000
4 4PX 0.39619 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.39619 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.02237 0.75669 0.00000
7 5PX -0.86283 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 -0.86283 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 -0.71459 0.28860 0.00000
10 6D 0 0.00000 0.00000 -0.07626 0.07829 0.00000
11 6D+1 -0.07885 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.07885 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 1.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 -0.70236 0.76956 0.00000
16 2S 0.00000 0.00000 -0.54110 0.27734 0.00000
17 3PX 0.97782 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.97782 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 -0.34576 1.40390 0.00000
16 17 18 19
V V V V
Eigenvalues -- 4.00460 4.27795 4.27795 5.05277
1 1 F 1S 0.00000 0.00000 0.00000 -0.03230
2 2S 0.00000 0.00000 0.00000 -0.29933
3 3S 0.00000 0.00000 0.00000 1.45839
4 4PX 0.00000 0.00000 0.03127 0.00000
5 4PY 0.00000 0.03127 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.20973
7 5PX 0.00000 0.00000 -0.17788 0.00000
8 5PY 0.00000 -0.17788 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -0.96799
10 6D 0 0.00000 0.00000 0.00000 1.16564
11 6D+1 0.00000 0.00000 1.03490 0.00000
12 6D-1 0.00000 1.03490 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 1.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 -1.41246
16 2S 0.00000 0.00000 0.00000 -0.14760
17 3PX 0.00000 0.00000 0.39251 0.00000
18 3PY 0.00000 0.39251 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 -0.93949
Alpha Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04741
2 2S -0.09976 0.24536
3 3S -0.12666 0.26483 0.31521
4 4PX 0.00000 0.00000 0.00000 0.44144
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144
6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583
9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000
10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.01727 0.03968 -0.02806 0.00000 0.00000
16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254
19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.31260
7 5PX 0.00000 0.22596
8 5PY 0.00000 0.00000 0.22596
9 5PZ 0.16644 0.00000 0.00000 0.09023
10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035
11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00583 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.22573 0.00000 0.00000 -0.11499 0.00792
16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076
17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000
19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128
11 12 13 14 15
11 6D+1 0.00015
12 6D-1 0.00000 0.00015
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17971
16 2S 0.00000 0.00000 0.00000 0.00000 0.01663
17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994
16 17 18 19
16 2S 0.00167
17 3PX 0.00000 0.00115
18 3PY 0.00000 0.00000 0.00115
19 3PZ 0.00257 0.00000 0.00000 0.00530
Beta Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04741
2 2S -0.09976 0.24536
3 3S -0.12666 0.26483 0.31521
4 4PX 0.00000 0.00000 0.00000 0.44144
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44144
6 4PZ -0.01790 0.03304 0.13029 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31583 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31583
9 5PZ -0.01760 0.03735 0.08988 0.00000 0.00000
10 6D 0 -0.00026 0.00056 -0.00259 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.00815 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00815
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.01727 0.03968 -0.02806 0.00000 0.00000
16 2S 0.00157 -0.00188 -0.00897 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.02254 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.02254
19 3PZ -0.00728 0.01520 0.00519 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.31260
7 5PX 0.00000 0.22596
8 5PY 0.00000 0.00000 0.22596
9 5PZ 0.16644 0.00000 0.00000 0.09023
10 6D 0 -0.01036 0.00000 0.00000 -0.00538 0.00035
11 6D+1 0.00000 -0.00583 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00583 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.22573 0.00000 0.00000 -0.11499 0.00792
16 2S -0.02283 0.00000 0.00000 -0.01211 0.00076
17 3PX 0.00000 0.01613 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.01613 0.00000 0.00000
19 3PZ -0.03459 0.00000 0.00000 -0.01688 0.00128
11 12 13 14 15
11 6D+1 0.00015
12 6D-1 0.00000 0.00015
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.17971
16 2S 0.00000 0.00000 0.00000 0.00000 0.01663
17 3PX -0.00042 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 -0.00042 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02994
16 17 18 19
16 2S 0.00167
17 3PX 0.00000 0.00115
18 3PY 0.00000 0.00000 0.00115
19 3PZ 0.00257 0.00000 0.00000 0.00530
Full Mulliken population analysis:
1 2 3 4 5
1 1 F 1S 2.09483
2 2S -0.04617 0.49072
3 3S -0.04687 0.41818 0.63042
4 4PX 0.00000 0.00000 0.00000 0.88288
5 4PY 0.00000 0.00000 0.00000 0.00000 0.88288
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.30973 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.30973
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00160 0.02180 -0.02760 0.00000 0.00000
16 2S 0.00018 -0.00116 -0.01066 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00793 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00793
19 3PZ -0.00146 0.01360 0.00464 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.62520
7 5PX 0.00000 0.45193
8 5PY 0.00000 0.00000 0.45193
9 5PZ 0.16322 0.00000 0.00000 0.18046
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00071
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.10649 0.00000 0.00000 0.14239 0.00260
16 2S 0.00364 0.00000 0.00000 0.00807 0.00002
17 3PX 0.00000 0.01343 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.01343 0.00000 0.00000
19 3PZ 0.02381 0.00000 0.00000 0.00588 0.00037
11 12 13 14 15
11 6D+1 0.00030
12 6D-1 0.00000 0.00030
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.35941
16 2S 0.00000 0.00000 0.00000 0.00000 0.02277
17 3PX 0.00020 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00020 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19
16 2S 0.00334
17 3PX 0.00000 0.00230
18 3PY 0.00000 0.00000 0.00230
19 3PZ 0.00000 0.00000 0.00000 0.01060
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 1.99890 0.99945 0.99945 0.00000
2 2S 0.89698 0.44849 0.44849 0.00000
3 3S 0.96811 0.48406 0.48406 0.00000
4 4PX 1.20054 0.60027 0.60027 0.00000
5 4PY 1.20054 0.60027 0.60027 0.00000
6 4PZ 0.92236 0.46118 0.46118 0.00000
7 5PX 0.77509 0.38755 0.38755 0.00000
8 5PY 0.77509 0.38755 0.38755 0.00000
9 5PZ 0.50002 0.25001 0.25001 0.00000
10 6D 0 0.00371 0.00185 0.00185 0.00000
11 6D+1 0.00050 0.00025 0.00025 0.00000
12 6D-1 0.00050 0.00025 0.00025 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.62626 0.31313 0.31313 0.00000
16 2S 0.02620 0.01310 0.01310 0.00000
17 3PX 0.02386 0.01193 0.01193 0.00000
18 3PY 0.02386 0.01193 0.01193 0.00000
19 3PZ 0.05745 0.02873 0.02873 0.00000
Condensed to atoms (all electrons):
1 2
1 F 8.908223 0.334135
2 H 0.334135 0.423506
Atomic-Atomic Spin Densities.
1 2
1 F 0.000000 0.000000
2 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 F -0.242358 0.000000
2 H 0.242358 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 F 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 13.2230
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.9545 Tot= 1.9545
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.3923 YY= -5.3923 ZZ= -3.3463
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.6820 YY= -0.6820 ZZ= 1.3640
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.9233 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1519 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1519 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -2.8972 YYYY= -2.8972 ZZZZ= -2.5358 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.9657 XXZZ= -1.1828 YYZZ= -1.1828
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.179785525706D+00 E-N=-2.506902900343D+02 KE= 1.000206182568D+02
Symmetry A1 KE= 8.740340598163D+01
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 6.308606137561D+00
Symmetry B2 KE= 6.308606137561D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -26.278172 37.249749
2 O -1.582585 3.752887
3 O -0.746217 2.699067
4 O -0.628644 3.154303
5 O -0.628644 3.154303
6 V 0.183316 0.859974
7 V 0.807627 2.428379
8 V 1.411045 4.145891
9 V 1.411045 4.145891
10 V 1.416455 3.353221
11 V 1.604438 2.453603
12 V 1.604438 2.453603
13 V 2.134336 5.090780
14 V 2.492095 4.882785
15 V 4.004602 5.740000
16 V 4.004602 5.740000
17 V 4.277949 6.012654
18 V 4.277949 6.012654
19 V 5.052770 7.001679
Total kinetic energy from orbitals= 1.000206182568D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 F(19) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) 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 13:43:17 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\F1H1\LOOS\27-Mar-2019\0
\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0
,1\F\H,1,0.91945793\\Version=ES64L-G09RevD.01\State=1-SG\HF=-100.01931
25\MP2=-100.2231994\MP3=-100.2258801\PUHF=-100.0193125\PMP2-0=-100.223
1994\MP4SDQ=-100.2280576\CCSD=-100.2281573\CCSD(T)=-100.2300988\RMSD=1
.611e-09\PG=C*V [C*(H1F1)]\\@
The theorems and results in mathematical physics are
not theorems and results about Nature, but about our
description of it.
--Gerard 't Hooft
Job cpu time: 0 days 0 hours 0 minutes 6.5 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 13:43:17 2019.

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0,1
F
H,1,R
R=0.91945793

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G09/Small_core/Molecules/vdz/HOCl.inp Normal file
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
O
H,1,OH
Cl,1,OCl,2,HOCl
OH=0.96804646
OCl=1.7074574
HOCl=102.46612245

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0,1
O
H,1,OH
Cl,1,OCl,2,HOCl
OH=0.96804646
OCl=1.7074574
HOCl=102.46612245

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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
Li
Li,1,R
R=2.72127987

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Li
Li,1,R
R=2.72127987

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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
Li
F,1,LiF
LiF=1.56359565

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Li
F,1,LiF
LiF=1.56359565

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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
G2
0,1
Li
H,1,R
R=1.61452972

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