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srDFT_G2/Ref/Molecules/g09/HCl.out

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g09 output files
2019-03-26 09:43:27 +01:00
Entering Gaussian System, Link 0=g09
Input=HCl.inp
Output=HCl.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39920.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39921.
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 23:59:29 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Cl
H 1 R
Variables:
R 1.28367
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= 35 1
AtmWgt= 34.9688527 1.0078250
NucSpn= 3 1
AtZEff= 0.0000000 0.0000000
NQMom= -8.1650000 0.0000000
NMagM= 0.8218740 2.7928460
AtZNuc= 17.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:59:29 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 17 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.283673
---------------------------------------------------------------------
Stoichiometry ClH
Framework group C*V[C*(HCl)]
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 17 0 0.000000 0.000000 0.071315
2 1 0 0.000000 0.000000 -1.212358
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522
Leave Link 202 at Mon Mar 25 23:59:29 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 10 primitive shells out of 55 were deleted.
AO basis set (Overlap normalization):
Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317
0.1279000000D+06 0.2408031561D-03
0.1917000000D+05 0.1868281399D-02
0.4363000000D+04 0.9694154040D-02
0.1236000000D+04 0.3925828587D-01
0.4036000000D+03 0.1257356400D+00
0.1457000000D+03 0.2988351996D+00
0.5681000000D+02 0.4208754485D+00
0.2323000000D+02 0.2365405891D+00
0.6644000000D+01 0.2173229091D-01
Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.134766159317
0.4363000000D+04 -0.5509651144D-04
0.1236000000D+04 -0.1827052095D-03
0.4036000000D+03 -0.3349963673D-02
0.1457000000D+03 -0.1551112657D-01
0.5681000000D+02 -0.8105480450D-01
0.2323000000D+02 -0.6242986825D-01
0.6644000000D+01 0.5017502668D+00
0.2575000000D+01 0.6035924775D+00
Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.134766159317
0.4363000000D+04 -0.8775576945D-05
0.1236000000D+04 0.3255402581D-04
0.1457000000D+03 0.1779675118D-02
0.5681000000D+02 0.5055938978D-02
0.2323000000D+02 0.1351339040D-01
0.6644000000D+01 -0.1324943422D+00
0.2575000000D+01 -0.4360576759D+00
0.5371000000D+00 0.1237601371D+01
Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.134766159317
0.1938000000D+00 0.1000000000D+01
Atom Cl1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.134766159317
0.4176000000D+03 0.5264464995D-02
0.9833000000D+02 0.3986808520D-01
0.3104000000D+02 0.1648068774D+00
0.1119000000D+02 0.3876806852D+00
0.4249000000D+01 0.4575650195D+00
0.1624000000D+01 0.1513597742D+00
Atom Cl1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.134766159317
0.9833000000D+02 0.1400555738D-03
0.3104000000D+02 -0.3104349717D-02
0.1119000000D+02 -0.7983955198D-02
0.4249000000D+01 -0.4288879095D-01
0.1624000000D+01 0.1968140533D+00
0.5322000000D+00 0.8722929134D+00
Atom Cl1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.134766159317
0.1620000000D+00 0.1000000000D+01
Atom Cl1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.134766159317
0.6000000000D+00 0.1000000000D+01
Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 0.000000000000 -2.291024708397
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 0.000000000000 -2.291024708397
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -2.291024708397
0.7270000000D+00 0.1000000000D+01
There are 13 symmetry adapted cartesian basis functions of A1 symmetry.
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
There are 12 symmetry adapted basis functions of A1 symmetry.
There are 1 symmetry adapted basis functions of A2 symmetry.
There are 5 symmetry adapted basis functions of B1 symmetry.
There are 5 symmetry adapted basis functions of B2 symmetry.
23 basis functions, 78 primitive gaussians, 24 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 7.0080237444 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 23:59:29 2019, MaxMem= 33554432 cpu: 0.0
(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= 23 RedAO= T EigKep= 1.01D-01 NBF= 12 1 5 5
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 5
Leave Link 302 at Mon Mar 25 23:59:29 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 23:59:29 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -459.639854014877
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (SG) (PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Mon Mar 25 23:59:29 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=902790.
IVT= 20649 IEndB= 20649 NGot= 33554432 MDV= 33510451
LenX= 33510451 LenY= 33509434
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= 276 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -460.078333243988
DIIS: error= 4.58D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -460.078333243988 IErMin= 1 ErrMin= 4.58D-02
ErrMax= 4.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-02 BMatP= 3.93D-02
IDIUse=3 WtCom= 5.42D-01 WtEn= 4.58D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.610 Goal= None Shift= 0.000
GapD= 0.610 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.53D-03 MaxDP=3.29D-02 OVMax= 2.44D-02
Cycle 2 Pass 1 IDiag 1:
E= -460.089140326478 Delta-E= -0.010807082490 Rises=F Damp=F
DIIS: error= 2.52D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -460.089140326478 IErMin= 2 ErrMin= 2.52D-03
ErrMax= 2.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 3.93D-02
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.52D-02
Coeff-Com: -0.323D-01 0.103D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.314D-01 0.103D+01
Gap= 0.621 Goal= None Shift= 0.000
RMSDP=8.73D-04 MaxDP=7.49D-03 DE=-1.08D-02 OVMax= 4.66D-03
Cycle 3 Pass 1 IDiag 1:
E= -460.089394965952 Delta-E= -0.000254639474 Rises=F Damp=F
DIIS: error= 7.60D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -460.089394965952 IErMin= 3 ErrMin= 7.60D-04
ErrMax= 7.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.65D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.60D-03
Coeff-Com: -0.487D-02 0.156D+00 0.849D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.483D-02 0.155D+00 0.850D+00
Gap= 0.617 Goal= None Shift= 0.000
RMSDP=2.11D-04 MaxDP=1.96D-03 DE=-2.55D-04 OVMax= 2.18D-03
Cycle 4 Pass 1 IDiag 1:
E= -460.089420372044 Delta-E= -0.000025406092 Rises=F Damp=F
DIIS: error= 2.21D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -460.089420372044 IErMin= 4 ErrMin= 2.21D-04
ErrMax= 2.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 2.06D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.21D-03
Coeff-Com: 0.224D-02-0.961D-01-0.175D+00 0.127D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.223D-02-0.958D-01-0.175D+00 0.127D+01
Gap= 0.618 Goal= None Shift= 0.000
RMSDP=6.85D-05 MaxDP=4.50D-04 DE=-2.54D-05 OVMax= 7.44D-04
Cycle 5 Pass 1 IDiag 1:
E= -460.089423360582 Delta-E= -0.000002988538 Rises=F Damp=F
DIIS: error= 3.28D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -460.089423360582 IErMin= 5 ErrMin= 3.28D-05
ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 1.41D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.253D-03 0.148D-01 0.254D-01-0.263D+00 0.122D+01
Coeff: -0.253D-03 0.148D-01 0.254D-01-0.263D+00 0.122D+01
Gap= 0.618 Goal= None Shift= 0.000
RMSDP=1.31D-05 MaxDP=8.06D-05 DE=-2.99D-06 OVMax= 1.55D-04
Cycle 6 Pass 1 IDiag 1:
E= -460.089423418923 Delta-E= -0.000000058341 Rises=F Damp=F
DIIS: error= 6.17D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -460.089423418923 IErMin= 6 ErrMin= 6.17D-06
ErrMax= 6.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-10 BMatP= 2.15D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.331D-04 0.182D-02 0.524D-02-0.241D-01-0.114D+00 0.113D+01
Coeff: -0.331D-04 0.182D-02 0.524D-02-0.241D-01-0.114D+00 0.113D+01
Gap= 0.618 Goal= None Shift= 0.000
RMSDP=2.61D-06 MaxDP=1.65D-05 DE=-5.83D-08 OVMax= 2.38D-05
Cycle 7 Pass 1 IDiag 1:
E= -460.089423420815 Delta-E= -0.000000001892 Rises=F Damp=F
DIIS: error= 7.78D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -460.089423420815 IErMin= 7 ErrMin= 7.78D-07
ErrMax= 7.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 8.61D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.729D-05-0.512D-03-0.661D-03 0.908D-02-0.512D-01 0.404D-01
Coeff-Com: 0.100D+01
Coeff: 0.729D-05-0.512D-03-0.661D-03 0.908D-02-0.512D-01 0.404D-01
Coeff: 0.100D+01
Gap= 0.618 Goal= None Shift= 0.000
RMSDP=3.74D-07 MaxDP=2.34D-06 DE=-1.89D-09 OVMax= 3.51D-06
Cycle 8 Pass 1 IDiag 1:
E= -460.089423420852 Delta-E= -0.000000000037 Rises=F Damp=F
DIIS: error= 1.35D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -460.089423420852 IErMin= 8 ErrMin= 1.35D-07
ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-13 BMatP= 1.95D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.942D-06 0.826D-04 0.386D-04-0.155D-02 0.133D-01-0.281D-01
Coeff-Com: -0.211D+00 0.123D+01
Coeff: -0.942D-06 0.826D-04 0.386D-04-0.155D-02 0.133D-01-0.281D-01
Coeff: -0.211D+00 0.123D+01
Gap= 0.618 Goal= None Shift= 0.000
RMSDP=4.59D-08 MaxDP=5.34D-07 DE=-3.71D-11 OVMax= 4.49D-07
Cycle 9 Pass 1 IDiag 1:
E= -460.089423420853 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.73D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -460.089423420853 IErMin= 9 ErrMin= 1.73D-08
ErrMax= 1.73D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.59D-15 BMatP= 3.71D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.120D-06-0.103D-04 0.368D-05 0.200D-03-0.220D-02 0.588D-02
Coeff-Com: 0.302D-01-0.277D+00 0.124D+01
Coeff: 0.120D-06-0.103D-04 0.368D-05 0.200D-03-0.220D-02 0.588D-02
Coeff: 0.302D-01-0.277D+00 0.124D+01
Gap= 0.618 Goal= None Shift= 0.000
RMSDP=6.40D-09 MaxDP=5.13D-08 DE=-7.96D-13 OVMax= 6.05D-08
SCF Done: E(ROHF) = -460.089423421 A.U. after 9 cycles
NFock= 9 Conv=0.64D-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= 4.600745047357D+02 PE=-1.109891671946D+03 EE= 1.827197200450D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:59:30 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
ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.81D-04
Largest core mixing into a valence orbital is 1.42D-04
Largest valence mixing into a core orbital is 2.81D-04
Largest core mixing into a valence orbital is 1.42D-04
Range of M.O.s used for correlation: 6 23
NBasis= 23 NAE= 9 NBE= 9 NFC= 5 NFV= 0
NROrb= 18 NOA= 4 NOB= 4 NVA= 14 NVB= 14
Singles contribution to E2= -0.6804843195D-16
Leave Link 801 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33370499
LASXX= 2427 LTotXX= 2427 LenRXX= 2427
LTotAB= 3155 MaxLAS= 21600 LenRXY= 21600
NonZer= 23544 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 744923
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= 4 LenV= 33370499
LASXX= 2427 LTotXX= 2427 LenRXX= 21600
LTotAB= 1937 MaxLAS= 21600 LenRXY= 1937
NonZer= 23544 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 744433
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.6618785958D-02 E2= -0.1824441651D-01
alpha-beta T2 = 0.3926965415D-01 E2= -0.1099121420D+00
beta-beta T2 = 0.6618785958D-02 E2= -0.1824441651D-01
ANorm= 0.1025917748D+01
E2 = -0.1464009751D+00 EUMP2 = -0.46023582439591D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.46008942342D+03 E(PMP2)= -0.46023582440D+03
Leave Link 804 at Mon Mar 25 23:59:30 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=860851.
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= 276 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= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.18171873D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.0367041D-02 conv= 1.00D-05.
RLE energy= -0.1438541981
E3= -0.15580008D-01 EROMP3= -0.46025140440D+03
E4(SDQ)= -0.73435535D-03 ROMP4(SDQ)= -0.46025213876D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.14380911 E(Corr)= -460.23323253
NORM(A)= 0.10249813D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.3678833D-01 conv= 1.00D-05.
RLE energy= -0.1464892728
DE(Corr)= -0.15917737 E(CORR)= -460.24860079 Delta=-1.54D-02
NORM(A)= 0.10259108D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1874540D-01 conv= 1.00D-05.
RLE energy= -0.1522241882
DE(Corr)= -0.15963145 E(CORR)= -460.24905487 Delta=-4.54D-04
NORM(A)= 0.10281473D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 7.7159094D-02 conv= 1.00D-05.
RLE energy= -0.1605821410
DE(Corr)= -0.16076702 E(CORR)= -460.25019045 Delta=-1.14D-03
NORM(A)= 0.10318176D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6272069D-02 conv= 1.00D-05.
RLE energy= -0.1628808135
DE(Corr)= -0.16240095 E(CORR)= -460.25182437 Delta=-1.63D-03
NORM(A)= 0.10329141D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.4537883D-04 conv= 1.00D-05.
RLE energy= -0.1628284422
DE(Corr)= -0.16283975 E(CORR)= -460.25226317 Delta=-4.39D-04
NORM(A)= 0.10328900D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.7209305D-05 conv= 1.00D-05.
RLE energy= -0.1628307459
DE(Corr)= -0.16283007 E(CORR)= -460.25225349 Delta= 9.68D-06
NORM(A)= 0.10328914D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.5416275D-06 conv= 1.00D-05.
RLE energy= -0.1628306476
DE(Corr)= -0.16283065 E(CORR)= -460.25225407 Delta=-5.79D-07
NORM(A)= 0.10328913D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.3976633D-06 conv= 1.00D-05.
RLE energy= -0.1628305843
DE(Corr)= -0.16283060 E(CORR)= -460.25225402 Delta= 5.00D-08
NORM(A)= 0.10328913D+01
CI/CC converged in 9 iterations to DelEn= 5.00D-08 Conv= 1.00D-07 ErrA1= 2.40D-06 Conv= 1.00D-05
Largest amplitude= 4.77D-02
Time for triples= 1.37 seconds.
T4(CCSD)= -0.23799385D-02
T5(CCSD)= 0.21960677D-04
CCSD(T)= -0.46025461199D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:59:38 2019, MaxMem= 33554432 cpu: 3.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -104.84366 -10.56888 -8.03682 -8.03312 -8.03312
Alpha occ. eigenvalues -- -1.11192 -0.61885 -0.47125 -0.47125
Alpha virt. eigenvalues -- 0.14673 0.49538 0.75114 0.75114 0.75572
Alpha virt. eigenvalues -- 0.88016 0.88016 0.96802 0.98128 0.98128
Alpha virt. eigenvalues -- 1.34375 1.70237 1.70237 2.40941
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.84366 -10.56888 -8.03682 -8.03312 -8.03312
1 1 Cl 1S 1.00143 -0.27922 -0.00155 0.00000 0.00000
2 2S -0.00498 1.03658 0.00569 0.00000 0.00000
3 3S 0.00080 0.03553 -0.00082 0.00000 0.00000
4 4S -0.00050 -0.01129 0.00027 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99973
6 5PY 0.00000 0.00000 0.00000 0.99973 0.00000
7 5PZ -0.00005 -0.00495 0.99912 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00046
9 6PY 0.00000 0.00000 0.00000 0.00046 0.00000
10 6PZ -0.00003 -0.00169 0.00223 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00131
12 7PY 0.00000 0.00000 0.00000 0.00131 0.00000
13 7PZ 0.00006 0.00157 0.00069 0.00000 0.00000
14 8D 0 0.00002 0.00063 -0.00029 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00023
16 8D-1 0.00000 0.00000 0.00000 -0.00023 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.00003 -0.00065 -0.00065 0.00000 0.00000
20 2S 0.00012 0.00255 0.00025 0.00000 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00006
22 3PY 0.00000 0.00000 0.00000 0.00006 0.00000
23 3PZ -0.00005 -0.00104 -0.00031 0.00000 0.00000
6 7 8 9 10
O O O O V
Eigenvalues -- -1.11192 -0.61885 -0.47125 -0.47125 0.14673
1 1 Cl 1S 0.07947 0.02334 0.00000 0.00000 -0.02000
2 2S -0.28676 -0.09152 0.00000 0.00000 0.12655
3 3S 0.47654 0.13942 0.00000 0.00000 -0.05422
4 4S 0.49454 0.28226 0.00000 0.00000 -0.93294
5 5PX 0.00000 0.00000 -0.26535 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.26535 0.00000
7 5PZ 0.03211 -0.21767 0.00000 0.00000 -0.12401
8 6PX 0.00000 0.00000 0.64351 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.64351 0.00000
10 6PZ -0.06106 0.50433 0.00000 0.00000 0.28608
11 7PX 0.00000 0.00000 0.49768 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.49768 0.00000
13 7PZ -0.01101 0.27910 0.00000 0.00000 0.84049
14 8D 0 0.01367 -0.05620 0.00000 0.00000 0.04124
15 8D+1 0.00000 0.00000 -0.01594 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.01594 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.18170 -0.37335 0.00000 0.00000 0.19646
20 2S 0.01668 -0.10604 0.00000 0.00000 1.51888
21 3PX 0.00000 0.00000 0.02347 0.00000 0.00000
22 3PY 0.00000 0.00000 0.00000 0.02347 0.00000
23 3PZ 0.02984 -0.03329 0.00000 0.00000 0.00574
11 12 13 14 15
V V V V V
Eigenvalues -- 0.49538 0.75114 0.75114 0.75572 0.88016
1 1 Cl 1S -0.00187 0.00000 0.00000 -0.04226 0.00000
2 2S 0.03030 0.00000 0.00000 -0.04428 0.00000
3 3S 0.02412 0.00000 0.00000 -0.59888 0.00000
4 4S 0.09053 0.00000 0.00000 0.28894 0.00000
5 5PX 0.00000 -0.30301 0.00000 0.00000 -0.01874
6 5PY 0.00000 0.00000 -0.30301 0.00000 0.00000
7 5PZ -0.02750 0.00000 0.00000 0.27918 0.00000
8 6PX 0.00000 1.20547 0.00000 0.00000 0.05240
9 6PY 0.00000 0.00000 1.20547 0.00000 0.00000
10 6PZ -0.00077 0.00000 0.00000 -1.08982 0.00000
11 7PX 0.00000 -1.19327 0.00000 0.00000 0.05840
12 7PY 0.00000 0.00000 -1.19327 0.00000 0.00000
13 7PZ 0.40136 0.00000 0.00000 1.28070 0.00000
14 8D 0 0.37766 0.00000 0.00000 -0.10044 0.00000
15 8D+1 0.00000 -0.01896 0.00000 0.00000 0.85870
16 8D-1 0.00000 0.00000 -0.01896 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 1.02129 0.00000 0.00000 -0.13417 0.00000
20 2S -0.90188 0.00000 0.00000 0.57836 0.00000
21 3PX 0.00000 0.01796 0.00000 0.00000 -0.32261
22 3PY 0.00000 0.00000 0.01796 0.00000 0.00000
23 3PZ -0.04068 0.00000 0.00000 0.15906 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.88016 0.96802 0.98128 0.98128 1.34375
1 1 Cl 1S 0.00000 -0.11227 0.00000 0.00000 -0.04114
2 2S 0.00000 -0.30759 0.00000 0.00000 -0.15424
3 3S 0.00000 -1.85323 0.00000 0.00000 -0.74963
4 4S 0.00000 2.62639 0.00000 0.00000 1.04648
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -0.01874 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.09742 0.00000 0.00000 -0.04895
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.05240 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.39454 0.00000 0.00000 0.28800
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.05840 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.91610 0.00000 0.00000 -0.74569
14 8D 0 0.00000 -0.13917 0.00000 0.00000 0.89190
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.85870 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 1.00000 0.00000
18 8D-2 0.00000 0.00000 1.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.23647 0.00000 0.00000 -0.91391
20 2S 0.00000 -1.29940 0.00000 0.00000 -0.05325
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY -0.32261 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 -0.23635 0.00000 0.00000 0.22198
21 22 23
V V V
Eigenvalues -- 1.70237 1.70237 2.40941
1 1 Cl 1S 0.00000 0.00000 -0.01320
2 2S 0.00000 0.00000 0.15030
3 3S 0.00000 0.00000 0.00741
4 4S 0.00000 0.00000 -1.16855
5 5PX 0.01575 0.00000 0.00000
6 5PY 0.00000 0.01575 0.00000
7 5PZ 0.00000 0.00000 -0.18391
8 6PX -0.02020 0.00000 0.00000
9 6PY 0.00000 -0.02020 0.00000
10 6PZ 0.00000 0.00000 0.87028
11 7PX -0.24479 0.00000 0.00000
12 7PY 0.00000 -0.24479 0.00000
13 7PZ 0.00000 0.00000 0.51807
14 8D 0 0.00000 0.00000 -0.95035
15 8D+1 0.60261 0.00000 0.00000
16 8D-1 0.00000 0.60261 0.00000
17 8D+2 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 0.91896
20 2S 0.00000 0.00000 0.61603
21 3PX 1.03135 0.00000 0.00000
22 3PY 0.00000 1.03135 0.00000
23 3PZ 0.00000 0.00000 1.51500
Alpha Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08769
2 2S -0.31936 1.16515
3 3S 0.03201 -0.11260 0.24780
4 4S 0.04854 -0.17934 0.27462 0.32437
5 5PX 0.00000 0.00000 0.00000 0.00000 1.06986
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00274 0.01127 -0.01604 -0.04523 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17030
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00736 -0.03038 0.04116 0.11218 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13075
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00526 -0.02075 0.03372 0.07331 0.00000
14 8D 0 -0.00038 0.00188 -0.00130 -0.00911 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00400
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00588 -0.01862 0.03451 -0.01551 0.00000
20 2S -0.00175 0.00756 -0.00674 -0.02171 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00617
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00184 -0.00659 0.00954 0.00537 0.00000
6 7 8 9 10
6 5PY 1.06986
7 5PZ 0.00000 1.04668
8 6PX 0.00000 0.00000 0.41410
9 6PY -0.17030 0.00000 0.00000 0.41410
10 6PZ 0.00000 -0.10950 0.00000 0.00000 0.25809
11 7PX 0.00000 0.00000 0.32026 0.00000 0.00000
12 7PY -0.13075 0.00000 0.00000 0.32026 0.00000
13 7PZ 0.00000 -0.06043 0.00000 0.00000 0.14143
14 8D 0 0.00000 0.01238 0.00000 0.00000 -0.02918
15 8D+1 0.00000 0.00000 -0.01026 0.00000 0.00000
16 8D-1 0.00400 0.00000 0.00000 -0.01026 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.08645 0.00000 0.00000 -0.19939
20 2S 0.00000 0.02385 0.00000 0.00000 -0.05450
21 3PX 0.00000 0.00000 0.01511 0.00000 0.00000
22 3PY -0.00617 0.00000 0.00000 0.01511 0.00000
23 3PZ 0.00000 0.00790 0.00000 0.00000 -0.01861
11 12 13 14 15
11 7PX 0.24769
12 7PY 0.00000 0.24769
13 7PZ 0.00000 0.00000 0.07802
14 8D 0 0.00000 0.00000 -0.01584 0.00335
15 8D+1 -0.00793 0.00000 0.00000 0.00000 0.00025
16 8D-1 0.00000 -0.00793 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 -0.10620 0.02347 0.00000
20 2S 0.00000 0.00000 -0.02977 0.00619 0.00000
21 3PX 0.01168 0.00000 0.00000 0.00000 -0.00037
22 3PY 0.00000 0.01168 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 -0.00962 0.00228 0.00000
16 17 18 19 20
16 8D-1 0.00025
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 0.00000 0.17241
20 2S 0.00000 0.00000 0.00000 0.04262 0.01153
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY -0.00037 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.01785 0.00402
21 22 23
21 3PX 0.00055
22 3PY 0.00000 0.00055
23 3PZ 0.00000 0.00000 0.00200
Beta Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08769
2 2S -0.31936 1.16515
3 3S 0.03201 -0.11260 0.24780
4 4S 0.04854 -0.17934 0.27462 0.32437
5 5PX 0.00000 0.00000 0.00000 0.00000 1.06986
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00274 0.01127 -0.01604 -0.04523 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.17030
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00736 -0.03038 0.04116 0.11218 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.13075
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00526 -0.02075 0.03372 0.07331 0.00000
14 8D 0 -0.00038 0.00188 -0.00130 -0.00911 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00400
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00588 -0.01862 0.03451 -0.01551 0.00000
20 2S -0.00175 0.00756 -0.00674 -0.02171 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00617
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00184 -0.00659 0.00954 0.00537 0.00000
6 7 8 9 10
6 5PY 1.06986
7 5PZ 0.00000 1.04668
8 6PX 0.00000 0.00000 0.41410
9 6PY -0.17030 0.00000 0.00000 0.41410
10 6PZ 0.00000 -0.10950 0.00000 0.00000 0.25809
11 7PX 0.00000 0.00000 0.32026 0.00000 0.00000
12 7PY -0.13075 0.00000 0.00000 0.32026 0.00000
13 7PZ 0.00000 -0.06043 0.00000 0.00000 0.14143
14 8D 0 0.00000 0.01238 0.00000 0.00000 -0.02918
15 8D+1 0.00000 0.00000 -0.01026 0.00000 0.00000
16 8D-1 0.00400 0.00000 0.00000 -0.01026 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.08645 0.00000 0.00000 -0.19939
20 2S 0.00000 0.02385 0.00000 0.00000 -0.05450
21 3PX 0.00000 0.00000 0.01511 0.00000 0.00000
22 3PY -0.00617 0.00000 0.00000 0.01511 0.00000
23 3PZ 0.00000 0.00790 0.00000 0.00000 -0.01861
11 12 13 14 15
11 7PX 0.24769
12 7PY 0.00000 0.24769
13 7PZ 0.00000 0.00000 0.07802
14 8D 0 0.00000 0.00000 -0.01584 0.00335
15 8D+1 -0.00793 0.00000 0.00000 0.00000 0.00025
16 8D-1 0.00000 -0.00793 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 -0.10620 0.02347 0.00000
20 2S 0.00000 0.00000 -0.02977 0.00619 0.00000
21 3PX 0.01168 0.00000 0.00000 0.00000 -0.00037
22 3PY 0.00000 0.01168 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 -0.00962 0.00228 0.00000
16 17 18 19 20
16 8D-1 0.00025
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 0.00000 0.17241
20 2S 0.00000 0.00000 0.00000 0.04262 0.01153
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY -0.00037 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.01785 0.00402
21 22 23
21 3PX 0.00055
22 3PY 0.00000 0.00055
23 3PZ 0.00000 0.00000 0.00200
Full Mulliken population analysis:
1 2 3 4 5
1 1 Cl 1S 2.17538
2 2S -0.17644 2.33030
3 3S -0.00336 -0.03727 0.49559
4 4S 0.00450 -0.11033 0.46333 0.64873
5 5PX 0.00000 0.00000 0.00000 0.00000 2.13972
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.11587
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.02342
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00006 -0.00159 0.01600 -0.01122 0.00000
20 2S -0.00006 0.00170 -0.00546 -0.02685 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00016
22 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00003 -0.00091 0.00582 0.00280 0.00000
6 7 8 9 10
6 5PY 2.13972
7 5PZ 0.00000 2.09336
8 6PX 0.00000 0.00000 0.82820
9 6PY -0.11587 0.00000 0.00000 0.82820
10 6PZ 0.00000 -0.07450 0.00000 0.00000 0.51618
11 7PX 0.00000 0.00000 0.39672 0.00000 0.00000
12 7PY -0.02342 0.00000 0.00000 0.39672 0.00000
13 7PZ 0.00000 -0.01082 0.00000 0.00000 0.17520
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 -0.00612 0.00000 0.00000 0.13163
20 2S 0.00000 -0.00132 0.00000 0.00000 0.02566
21 3PX 0.00000 0.00000 0.00443 0.00000 0.00000
22 3PY -0.00016 0.00000 0.00000 0.00443 0.00000
23 3PZ 0.00000 -0.00114 0.00000 0.00000 0.01493
11 12 13 14 15
11 7PX 0.49537
12 7PY 0.00000 0.49537
13 7PZ 0.00000 0.00000 0.15604
14 8D 0 0.00000 0.00000 0.00000 0.00669
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00051
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 0.11735 0.01520 0.00000
20 2S 0.00000 0.00000 0.03267 0.00103 0.00000
21 3PX 0.00561 0.00000 0.00000 0.00000 0.00022
22 3PY 0.00000 0.00561 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00258 0.00145 0.00000
16 17 18 19 20
16 8D-1 0.00051
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.00000 0.00000 0.34482
20 2S 0.00000 0.00000 0.00000 0.05838 0.02306
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00022 0.00000 0.00000 0.00000 0.00000
23 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23
21 3PX 0.00110
22 3PY 0.00000 0.00110
23 3PZ 0.00000 0.00000 0.00400
Gross orbital populations:
Total Alpha Beta Spin
1 1 Cl 1S 2.00010 1.00005 1.00005 0.00000
2 2S 2.00547 1.00274 1.00274 0.00000
3 3S 0.93465 0.46733 0.46733 0.00000
4 4S 0.97096 0.48548 0.48548 0.00000
5 5PX 2.00028 1.00014 1.00014 0.00000
6 5PY 2.00028 1.00014 1.00014 0.00000
7 5PZ 1.99945 0.99973 0.99973 0.00000
8 6PX 1.11349 0.55674 0.55674 0.00000
9 6PY 1.11349 0.55674 0.55674 0.00000
10 6PZ 0.78910 0.39455 0.39455 0.00000
11 7PX 0.87429 0.43715 0.43715 0.00000
12 7PY 0.87429 0.43715 0.43715 0.00000
13 7PZ 0.47302 0.23651 0.23651 0.00000
14 8D 0 0.02437 0.01218 0.01218 0.00000
15 8D+1 0.00073 0.00036 0.00036 0.00000
16 8D-1 0.00073 0.00036 0.00036 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.66451 0.33226 0.33226 0.00000
20 2S 0.10881 0.05440 0.05440 0.00000
21 3PX 0.01121 0.00560 0.00560 0.00000
22 3PY 0.01121 0.00560 0.00560 0.00000
23 3PZ 0.02956 0.01478 0.01478 0.00000
Condensed to atoms (all electrons):
1 2
1 Cl 16.840226 0.334472
2 H 0.334472 0.490830
Atomic-Atomic Spin Densities.
1 2
1 Cl 0.000000 0.000000
2 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Cl -0.174698 0.000000
2 H 0.174698 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Cl 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 33.7252
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.4245 Tot= 1.4245
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -13.8468 YY= -13.8468 ZZ= -10.1929
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.2180 YY= -1.2180 ZZ= 2.4359
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9597 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2649 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.2649 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -15.0090 YYYY= -15.0090 ZZZZ= -12.9665 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.0030 XXZZ= -5.4275 YYZZ= -5.4275
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.008023744446D+00 E-N=-1.109891672081D+03 KE= 4.600745047357D+02
Symmetry A1 KE= 3.685721041834D+02
Symmetry A2 KE=-4.127521898108D-51
Symmetry B1 KE= 4.575120027617D+01
Symmetry B2 KE= 4.575120027617D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.843658 137.133329
2 O -10.568884 21.787401
3 O -8.036820 20.627576
4 O -8.033117 20.649780
5 O -8.033117 20.649780
6 O -1.111923 2.801726
7 O -0.618853 1.936021
8 O -0.471245 2.225820
9 O -0.471245 2.225820
10 V 0.146727 1.036881
11 V 0.495375 1.277884
12 V 0.751136 3.198125
13 V 0.751136 3.198125
14 V 0.755721 3.301898
15 V 0.880158 1.913148
16 V 0.880158 1.913148
17 V 0.968019 3.531209
18 V 0.981284 2.100000
19 V 0.981284 2.100000
20 V 1.343754 2.605530
21 V 1.702368 2.294414
22 V 1.702368 2.294414
23 V 2.409410 4.072350
Total kinetic energy from orbitals= 4.600745047357D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
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 Cl(35) 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 Mon Mar 25 23:59:38 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1H1\LOOS\25-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367324\\Ve
rsion=ES64L-G09RevD.01\State=1-SG\HF=-460.0894234\MP2=-460.2358244\MP3
=-460.2514044\PUHF=-460.0894234\PMP2-0=-460.2358244\MP4SDQ=-460.252138
8\CCSD=-460.252254\CCSD(T)=-460.254612\RMSD=6.398e-09\PG=C*V [C*(H1Cl1
)]\\@
SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL.
Job cpu time: 0 days 0 hours 0 minutes 5.1 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:59:38 2019.
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