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g09 output files
2019-03-26 09:43:27 +01:00
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/41496/Gau-39782.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39783.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
25-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:37:52 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 Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 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 Mon Mar 25 23:37:53 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 Mon Mar 25 23:37:53 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 Mon Mar 25 23:37:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.0
(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 Mon Mar 25 23:37:55 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= -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 Mon Mar 25 23:37:56 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
ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.62D-04
Largest core mixing into a valence orbital is 8.84D-05
Largest valence mixing into a core orbital is 2.87D-04
Largest core mixing into a valence orbital is 7.81D-05
Range of M.O.s used for correlation: 2 19
NBasis= 19 NAE= 3 NBE= 2 NFC= 1 NFV= 0
NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17
Singles contribution to E2= -0.1402127199D-03
Leave Link 801 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 2 LenV= 33383804
LASXX= 1396 LTotXX= 1396 LenRXX= 1396
LTotAB= 1812 MaxLAS= 7560 LenRXY= 7560
NonZer= 8424 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 729852
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 33383804
LASXX= 729 LTotXX= 729 LenRXX= 3780
LTotAB= 720 MaxLAS= 3780 LenRXY= 720
NonZer= 4212 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725396
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7708596037D-03 E2= -0.1191880949D-02
alpha-beta T2 = 0.1255859626D-01 E2= -0.2634043808D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1006721678D+01
E2 = -0.2767253175D-01 EUMP2 = -0.15177113584668D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177113585D+02
Leave Link 804 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=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= 6
NAB= 2 NAA= 1 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
MP4(R+Q)= 0.77803956D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 3.2552119D-03 conv= 1.00D-05.
RLE energy= -0.0273110292
E3= -0.74101610D-02 EROMP3= -0.15184523746D+02
E4(SDQ)= -0.20777382D-02 ROMP4(SDQ)= -0.15186601484D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.27306091E-01 E(Corr)= -15.176747144
NORM(A)= 0.10065115D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 6.1037024D-02 conv= 1.00D-05.
RLE energy= -0.0279024170
DE(Corr)= -0.34622584E-01 E(CORR)= -15.184063637 Delta=-7.32D-03
NORM(A)= 0.10068282D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 5.8109329D-02 conv= 1.00D-05.
RLE energy= -0.0294520485
DE(Corr)= -0.34801278E-01 E(CORR)= -15.184242331 Delta=-1.79D-04
NORM(A)= 0.10077943D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 4.9780918D-02 conv= 1.00D-05.
RLE energy= 0.0069383008
DE(Corr)= -0.35322257E-01 E(CORR)= -15.184763310 Delta=-5.21D-04
NORM(A)= 0.10191858D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.3936179D-01 conv= 1.00D-05.
RLE energy= -0.0341299735
DE(Corr)= -0.22025658E-01 E(CORR)= -15.171466710 Delta= 1.33D-02
NORM(A)= 0.10122214D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.2728216D-02 conv= 1.00D-05.
RLE energy= -0.0385590819
DE(Corr)= -0.37035711E-01 E(CORR)= -15.186476764 Delta=-1.50D-02
NORM(A)= 0.10167070D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.5177785D-03 conv= 1.00D-05.
RLE energy= -0.0383885203
DE(Corr)= -0.38465730E-01 E(CORR)= -15.187906783 Delta=-1.43D-03
NORM(A)= 0.10163320D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.4877874D-04 conv= 1.00D-05.
RLE energy= -0.0384020899
DE(Corr)= -0.38388132E-01 E(CORR)= -15.187829185 Delta= 7.76D-05
NORM(A)= 0.10163602D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.1464251D-04 conv= 1.00D-05.
RLE energy= -0.0383837773
DE(Corr)= -0.38394747E-01 E(CORR)= -15.187835800 Delta=-6.61D-06
NORM(A)= 0.10163202D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 4.5439703D-05 conv= 1.00D-05.
RLE energy= -0.0383884057
DE(Corr)= -0.38386372E-01 E(CORR)= -15.187827424 Delta= 8.38D-06
NORM(A)= 0.10163292D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 3.4597493D-06 conv= 1.00D-05.
RLE energy= -0.0383884389
DE(Corr)= -0.38388413E-01 E(CORR)= -15.187829466 Delta=-2.04D-06
NORM(A)= 0.10163293D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 9.0142800D-07 conv= 1.00D-05.
RLE energy= -0.0383884341
DE(Corr)= -0.38388434E-01 E(CORR)= -15.187829487 Delta=-2.12D-08
NORM(A)= 0.10163293D+01
CI/CC converged in 12 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 9.01D-07 Conv= 1.00D-05
Largest amplitude= 4.03D-02
Time for triples= 0.39 seconds.
T4(CCSD)= -0.40353201D-03
T5(CCSD)= -0.47927977D-05
CCSD(T)= -0.15188237812D+02
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:38:01 2019, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (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 Mon Mar 25 23:38:02 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Be1H1(2)\LOOS\25-Mar-201
9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\
\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1494411\MP2=-15.1771136\MP
3=-15.1845237\PUHF=-15.1494411\PMP2-0=-15.1771136\MP4SDQ=-15.1866015\C
CSD=-15.1878295\CCSD(T)=-15.1882378\RMSD=1.266e-10\PG=C*V [C*(H1Be1)]\
\@
IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS.
-- HERODOTUS
IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED;
TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR.
-- HORACE
THE BIGGER THEY COME, THE HARDER THEY FALL.
-- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899
Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds.
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:38:03 2019.
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