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srDFT_G2/Ref/Molecules/g09/VDZ/ClF.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=ClF.inp
Output=ClF.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39892.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39893.
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 23:53:44 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
F
Cl 1 R1
Variables:
R1 1.64275
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 35
AtmWgt= 18.9984033 34.9688527
NucSpn= 1 3
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 -8.1650000
NMagM= 2.6288670 0.8218740
AtZNuc= 9.0000000 17.0000000
Leave Link 101 at Mon Mar 25 23:53:44 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 9 0 0.000000 0.000000 0.000000
2 17 0 0.000000 0.000000 1.642751
---------------------------------------------------------------------
Stoichiometry ClF
Framework group C*V[C*(FCl)]
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 -1.074106
2 17 0 0.000000 0.000000 0.568645
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 15.2126782 15.2126782
Leave Link 202 at Mon Mar 25 23:53:44 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 72 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.029766717715
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 -2.029766717715
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 -2.029766717715
0.3897000000D+00 0.1000000000D+01
Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.029766717715
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 -2.029766717715
0.3471000000D+00 0.1000000000D+01
Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.029766717715
0.1640000000D+01 0.1000000000D+01
Atom Cl2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 1.074582379967
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 Cl2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 1.074582379967
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 Cl2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 1.074582379967
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 Cl2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.074582379967
0.1938000000D+00 0.1000000000D+01
Atom Cl2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 1.074582379967
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 Cl2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 1.074582379967
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 Cl2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 1.074582379967
0.1620000000D+00 0.1000000000D+01
Atom Cl2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.074582379967
0.6000000000D+00 0.1000000000D+01
There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
There are 16 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
32 basis functions, 104 primitive gaussians, 34 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 49.2856940974 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 23:53:44 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 32 RedAO= T EigKep= 1.20D-01 NBF= 16 2 7 7
NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
Leave Link 302 at Mon Mar 25 23:53:44 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 23:53:45 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -558.367901784030
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Mon Mar 25 23:53:45 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=1013436.
IVT= 22530 IEndB= 22530 NGot= 33554432 MDV= 33452861
LenX= 33452861 LenY= 33451264
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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -558.816369015894
DIIS: error= 5.40D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -558.816369015894 IErMin= 1 ErrMin= 5.40D-02
ErrMax= 5.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-02 BMatP= 8.27D-02
IDIUse=3 WtCom= 4.60D-01 WtEn= 5.40D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.568 Goal= None Shift= 0.000
GapD= 0.568 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.99D-03 MaxDP=5.93D-02 OVMax= 5.93D-02
Cycle 2 Pass 1 IDiag 1:
E= -558.839206086265 Delta-E= -0.022837070371 Rises=F Damp=F
DIIS: error= 1.43D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -558.839206086265 IErMin= 2 ErrMin= 1.43D-02
ErrMax= 1.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-03 BMatP= 8.27D-02
IDIUse=3 WtCom= 8.57D-01 WtEn= 1.43D-01
Coeff-Com: 0.140D+00 0.860D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.120D+00 0.880D+00
Gap= 0.563 Goal= None Shift= 0.000
RMSDP=2.36D-03 MaxDP=2.12D-02 DE=-2.28D-02 OVMax= 3.02D-02
Cycle 3 Pass 1 IDiag 1:
E= -558.842945392986 Delta-E= -0.003739306720 Rises=F Damp=F
DIIS: error= 6.79D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -558.842945392986 IErMin= 3 ErrMin= 6.79D-03
ErrMax= 6.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 7.35D-03
IDIUse=3 WtCom= 9.32D-01 WtEn= 6.79D-02
Coeff-Com: -0.121D-01 0.309D+00 0.703D+00
Coeff-En: 0.000D+00 0.289D-01 0.971D+00
Coeff: -0.113D-01 0.290D+00 0.722D+00
Gap= 0.562 Goal= None Shift= 0.000
RMSDP=7.77D-04 MaxDP=1.09D-02 DE=-3.74D-03 OVMax= 1.31D-02
Cycle 4 Pass 1 IDiag 1:
E= -558.844083670297 Delta-E= -0.001138277312 Rises=F Damp=F
DIIS: error= 9.88D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -558.844083670297 IErMin= 4 ErrMin= 9.88D-04
ErrMax= 9.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-05 BMatP= 1.67D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.88D-03
Coeff-Com: -0.515D-02-0.389D-01 0.371D-01 0.101D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.510D-02-0.385D-01 0.367D-01 0.101D+01
Gap= 0.561 Goal= None Shift= 0.000
RMSDP=1.04D-04 MaxDP=1.28D-03 DE=-1.14D-03 OVMax= 5.55D-04
Cycle 5 Pass 1 IDiag 1:
E= -558.844106456934 Delta-E= -0.000022786637 Rises=F Damp=F
DIIS: error= 1.75D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -558.844106456934 IErMin= 5 ErrMin= 1.75D-04
ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 2.81D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03
Coeff-Com: 0.160D-02-0.202D-01-0.388D-01-0.717D-01 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.160D-02-0.201D-01-0.388D-01-0.716D-01 0.113D+01
Gap= 0.561 Goal= None Shift= 0.000
RMSDP=4.42D-05 MaxDP=4.96D-04 DE=-2.28D-05 OVMax= 6.69D-04
Cycle 6 Pass 1 IDiag 1:
E= -558.844108557302 Delta-E= -0.000002100368 Rises=F Damp=F
DIIS: error= 6.59D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -558.844108557302 IErMin= 6 ErrMin= 6.59D-05
ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 1.22D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.524D-03 0.107D-01 0.207D-01-0.306D-01-0.554D+00 0.155D+01
Coeff: -0.524D-03 0.107D-01 0.207D-01-0.306D-01-0.554D+00 0.155D+01
Gap= 0.561 Goal= None Shift= 0.000
RMSDP=1.92D-05 MaxDP=1.90D-04 DE=-2.10D-06 OVMax= 3.44D-04
Cycle 7 Pass 1 IDiag 1:
E= -558.844108815744 Delta-E= -0.000000258442 Rises=F Damp=F
DIIS: error= 5.16D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -558.844108815744 IErMin= 7 ErrMin= 5.16D-06
ErrMax= 5.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.14D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.183D-04-0.896D-03-0.117D-02 0.755D-02 0.315D-01-0.198D+00
Coeff-Com: 0.116D+01
Coeff: 0.183D-04-0.896D-03-0.117D-02 0.755D-02 0.315D-01-0.198D+00
Coeff: 0.116D+01
Gap= 0.561 Goal= None Shift= 0.000
RMSDP=1.84D-06 MaxDP=1.61D-05 DE=-2.58D-07 OVMax= 3.66D-05
Cycle 8 Pass 1 IDiag 1:
E= -558.844108818387 Delta-E= -0.000000002644 Rises=F Damp=F
DIIS: error= 7.16D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -558.844108818387 IErMin= 8 ErrMin= 7.16D-07
ErrMax= 7.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-11 BMatP= 1.23D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.145D-04-0.252D-03-0.443D-03 0.253D-03 0.125D-01-0.320D-01
Coeff-Com: -0.381D-01 0.106D+01
Coeff: 0.145D-04-0.252D-03-0.443D-03 0.253D-03 0.125D-01-0.320D-01
Coeff: -0.381D-01 0.106D+01
Gap= 0.561 Goal= None Shift= 0.000
RMSDP=2.03D-07 MaxDP=1.32D-06 DE=-2.64D-09 OVMax= 2.40D-06
Cycle 9 Pass 1 IDiag 1:
E= -558.844108818431 Delta-E= -0.000000000044 Rises=F Damp=F
DIIS: error= 1.10D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -558.844108818431 IErMin= 9 ErrMin= 1.10D-07
ErrMax= 1.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-13 BMatP= 3.40D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.990D-06 0.194D-04 0.292D-04-0.133D-03-0.727D-03 0.471D-02
Coeff-Com: -0.280D-01-0.431D-01 0.107D+01
Coeff: -0.990D-06 0.194D-04 0.292D-04-0.133D-03-0.727D-03 0.471D-02
Coeff: -0.280D-01-0.431D-01 0.107D+01
Gap= 0.561 Goal= None Shift= 0.000
RMSDP=3.38D-08 MaxDP=2.96D-07 DE=-4.37D-11 OVMax= 4.35D-07
Cycle 10 Pass 1 IDiag 1:
E= -558.844108818431 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.67D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -558.844108818431 IErMin=10 ErrMin= 1.67D-08
ErrMax= 1.67D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 5.14D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.116D-06 0.213D-05 0.547D-05 0.148D-04-0.178D-03 0.940D-04
Coeff-Com: 0.431D-02-0.182D-01-0.128D+00 0.114D+01
Coeff: -0.116D-06 0.213D-05 0.547D-05 0.148D-04-0.178D-03 0.940D-04
Coeff: 0.431D-02-0.182D-01-0.128D+00 0.114D+01
Gap= 0.561 Goal= None Shift= 0.000
RMSDP=4.91D-09 MaxDP=4.62D-08 DE=-2.27D-13 OVMax= 4.74D-08
SCF Done: E(ROHF) = -558.844108818 A.U. after 10 cycles
NFock= 10 Conv=0.49D-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= 5.588542830135D+02 PE=-1.430857427856D+03 EE= 2.638733419268D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:53:45 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 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= 1.62D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.89D-04
Largest core mixing into a valence orbital is 1.71D-04
Largest valence mixing into a core orbital is 2.89D-04
Largest core mixing into a valence orbital is 1.71D-04
Range of M.O.s used for correlation: 7 32
NBasis= 32 NAE= 13 NBE= 13 NFC= 6 NFV= 0
NROrb= 26 NOA= 7 NOB= 7 NVA= 19 NVB= 19
Singles contribution to E2= -0.2028965367D-15
Leave Link 801 at Mon Mar 25 23:53:45 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= 7 LenV= 33358296
LASXX= 12179 LTotXX= 12179 LenRXX= 12179
LTotAB= 15045 MaxLAS= 108290 LenRXY= 108290
NonZer= 116298 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 841365
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(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= 7 LenV= 33358296
LASXX= 12179 LTotXX= 12179 LenRXX= 108290
LTotAB= 8144 MaxLAS= 108290 LenRXY= 8144
NonZer= 116298 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 837330
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(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 = 0.1143082090D-01 E2= -0.4272288065D-01
alpha-beta T2 = 0.6868643967D-01 E2= -0.2413711211D+00
beta-beta T2 = 0.1143082090D-01 E2= -0.4272288065D-01
ANorm= 0.1044771784D+01
E2 = -0.3268168824D+00 EUMP2 = -0.55917092570082D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.55884410882D+03 E(PMP2)= -0.55917092570D+03
Leave Link 804 at Mon Mar 25 23:53:46 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 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=963130.
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= 528 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= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.16550457D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 5.8003367D-02 conv= 1.00D-05.
RLE energy= -0.3220502240
E3= -0.11713248D-01 EROMP3= -0.55918263895D+03
E4(SDQ)= -0.51025607D-02 ROMP4(SDQ)= -0.55918774151D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.32197967 E(Corr)= -559.16608849
NORM(A)= 0.10429499D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.8585901D-01 conv= 1.00D-05.
RLE energy= -0.3244369669
DE(Corr)= -0.33328347 E(CORR)= -559.17739229 Delta=-1.13D-02
NORM(A)= 0.10438143D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.1620162D-01 conv= 1.00D-05.
RLE energy= -0.3308865680
DE(Corr)= -0.33495473 E(CORR)= -559.17906355 Delta=-1.67D-03
NORM(A)= 0.10465788D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.2600370D-01 conv= 1.00D-05.
RLE energy= -0.3458411982
DE(Corr)= -0.33727788 E(CORR)= -559.18138670 Delta=-2.32D-03
NORM(A)= 0.10559560D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.3717844D-02 conv= 1.00D-05.
RLE energy= -0.3415800021
DE(Corr)= -0.34446486 E(CORR)= -559.18857368 Delta=-7.19D-03
NORM(A)= 0.10530879D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.9720782D-02 conv= 1.00D-05.
RLE energy= -0.3431888027
DE(Corr)= -0.34241219 E(CORR)= -559.18652101 Delta= 2.05D-03
NORM(A)= 0.10542861D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.5420421D-03 conv= 1.00D-05.
RLE energy= -0.3431814730
DE(Corr)= -0.34318871 E(CORR)= -559.18729753 Delta=-7.77D-04
NORM(A)= 0.10542911D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.9632256D-04 conv= 1.00D-05.
RLE energy= -0.3431833564
DE(Corr)= -0.34318409 E(CORR)= -559.18729291 Delta= 4.61D-06
NORM(A)= 0.10542919D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.1244021D-04 conv= 1.00D-05.
RLE energy= -0.3431830559
DE(Corr)= -0.34318189 E(CORR)= -559.18729070 Delta= 2.21D-06
NORM(A)= 0.10542922D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.9024360D-05 conv= 1.00D-05.
RLE energy= -0.3431834849
DE(Corr)= -0.34318307 E(CORR)= -559.18729189 Delta=-1.18D-06
NORM(A)= 0.10542922D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.5069323D-05 conv= 1.00D-05.
RLE energy= -0.3431832781
DE(Corr)= -0.34318323 E(CORR)= -559.18729205 Delta=-1.66D-07
NORM(A)= 0.10542923D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 8.8724975D-06 conv= 1.00D-05.
RLE energy= -0.3431834380
DE(Corr)= -0.34318342 E(CORR)= -559.18729224 Delta=-1.91D-07
NORM(A)= 0.10542923D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.6014466D-06 conv= 1.00D-05.
RLE energy= -0.3431834203
DE(Corr)= -0.34318340 E(CORR)= -559.18729221 Delta= 2.87D-08
NORM(A)= 0.10542924D+01
CI/CC converged in 13 iterations to DelEn= 2.87D-08 Conv= 1.00D-07 ErrA1= 3.60D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 11 11 14 14 -0.110166D+00
Largest amplitude= 1.10D-01
Time for triples= 6.22 seconds.
T4(CCSD)= -0.71500934D-02
T5(CCSD)= 0.44353585D-03
CCSD(T)= -0.55919399877D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:54:11 2019, MaxMem= 33554432 cpu: 10.5
(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) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA)
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
(SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -104.93162 -26.35535 -10.65197 -8.12052 -8.11417
Alpha occ. eigenvalues -- -8.11417 -1.63310 -1.10569 -0.71561 -0.71561
Alpha occ. eigenvalues -- -0.68509 -0.49266 -0.49266
Alpha virt. eigenvalues -- 0.06838 0.69068 0.71730 0.71730 0.77666
Alpha virt. eigenvalues -- 0.90596 0.90596 0.92661 0.92661 1.14137
Alpha virt. eigenvalues -- 1.51498 1.51498 1.56480 2.37847 3.94606
Alpha virt. eigenvalues -- 3.94606 3.96213 3.96213 4.20286
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.93162 -26.35535 -10.65197 -8.12052 -8.11417
1 1 F 1S 0.00000 0.99712 -0.00002 0.00010 0.00000
2 2S -0.00001 0.01466 0.00025 -0.00022 0.00000
3 3S 0.00004 -0.00358 0.00027 0.00003 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00010
6 4PZ 0.00000 0.00104 0.00031 -0.00040 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00016
9 5PZ -0.00001 -0.00117 -0.00060 0.00001 0.00000
10 6D 0 -0.00002 -0.00031 -0.00042 -0.00017 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 0.00004
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 Cl 1S 1.00143 -0.00001 -0.27930 -0.00212 0.00000
16 2S -0.00500 -0.00017 1.03640 0.00778 0.00000
17 3S 0.00077 -0.00031 0.03413 -0.00089 0.00000
18 4S -0.00042 0.00120 -0.00915 0.00034 0.00000
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 0.99994
21 5PZ -0.00007 0.00006 -0.00709 0.99878 0.00000
22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.00025
24 6PZ 0.00001 -0.00028 -0.00107 0.00339 0.00000
25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 0.00161
27 7PZ 0.00002 -0.00090 0.00041 0.00033 0.00000
28 8D 0 0.00001 0.00044 0.00042 -0.00053 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00037
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O O O
Eigenvalues -- -8.11417 -1.63310 -1.10569 -0.71561 -0.71561
1 1 F 1S 0.00000 -0.22099 0.06867 0.00000 0.00000
2 2S 0.00000 0.47202 -0.15347 0.00000 0.00000
3 3S 0.00000 0.53156 -0.21349 0.00000 0.00000
4 4PX 0.00010 0.00000 0.00000 0.00000 0.62519
5 4PY 0.00000 0.00000 0.00000 0.62519 0.00000
6 4PZ 0.00000 0.05311 0.15924 0.00000 0.00000
7 5PX -0.00016 0.00000 0.00000 0.00000 0.42765
8 5PY 0.00000 0.00000 0.00000 0.42765 0.00000
9 5PZ 0.00000 0.03901 0.08854 0.00000 0.00000
10 6D 0 0.00000 0.00852 0.01071 0.00000 0.00000
11 6D+1 0.00004 0.00000 0.00000 0.00000 0.01462
12 6D-1 0.00000 0.00000 0.00000 0.01462 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 Cl 1S 0.00000 0.01859 0.08035 0.00000 0.00000
16 2S 0.00000 -0.06490 -0.28242 0.00000 0.00000
17 3S 0.00000 0.10934 0.50008 0.00000 0.00000
18 4S 0.00000 0.07757 0.49830 0.00000 0.00000
19 5PX 0.99994 0.00000 0.00000 0.00000 -0.08791
20 5PY 0.00000 0.00000 0.00000 -0.08791 0.00000
21 5PZ 0.00000 0.04054 -0.00079 0.00000 0.00000
22 6PX -0.00025 0.00000 0.00000 0.00000 0.20882
23 6PY 0.00000 0.00000 0.00000 0.20882 0.00000
24 6PZ 0.00000 -0.07963 0.00249 0.00000 0.00000
25 7PX 0.00161 0.00000 0.00000 0.00000 0.13204
26 7PY 0.00000 0.00000 0.00000 0.13204 0.00000
27 7PZ 0.00000 -0.01251 0.01923 0.00000 0.00000
28 8D 0 0.00000 0.02999 0.00601 0.00000 0.00000
29 8D+1 -0.00037 0.00000 0.00000 0.00000 -0.03683
30 8D-1 0.00000 0.00000 0.00000 -0.03683 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
O O O V V
Eigenvalues -- -0.68509 -0.49266 -0.49266 0.06838 0.69068
1 1 F 1S 0.03137 0.00000 0.00000 -0.05254 -0.01040
2 2S -0.08197 0.00000 0.00000 0.08635 -0.06398
3 3S -0.10085 0.00000 0.00000 0.41008 0.49712
4 4PX 0.00000 0.00000 -0.26553 0.00000 0.00000
5 4PY 0.00000 -0.26553 0.00000 0.00000 0.00000
6 4PZ 0.48906 0.00000 0.00000 0.38247 -0.23900
7 5PX 0.00000 0.00000 -0.21252 0.00000 0.00000
8 5PY 0.00000 -0.21252 0.00000 0.00000 0.00000
9 5PZ 0.36259 0.00000 0.00000 0.44695 0.16305
10 6D 0 0.02031 0.00000 0.00000 -0.00032 0.03747
11 6D+1 0.00000 0.00000 0.00188 0.00000 0.00000
12 6D-1 0.00000 0.00188 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 Cl 1S -0.02051 0.00000 0.00000 -0.01966 0.01036
16 2S 0.08227 0.00000 0.00000 0.07510 0.04728
17 3S -0.11891 0.00000 0.00000 -0.12629 0.19593
18 4S -0.25006 0.00000 0.00000 -0.27296 -0.33754
19 5PX 0.00000 0.00000 -0.26131 0.00000 0.00000
20 5PY 0.00000 -0.26131 0.00000 0.00000 0.00000
21 5PZ 0.16707 0.00000 0.00000 -0.20000 0.29824
22 6PX 0.00000 0.00000 0.65136 0.00000 0.00000
23 6PY 0.00000 0.65136 0.00000 0.00000 0.00000
24 6PZ -0.39116 0.00000 0.00000 0.47702 -1.17869
25 7PX 0.00000 0.00000 0.45715 0.00000 0.00000
26 7PY 0.00000 0.45715 0.00000 0.00000 0.00000
27 7PZ -0.16024 0.00000 0.00000 0.73121 1.33893
28 8D 0 0.07196 0.00000 0.00000 0.10385 0.10792
29 8D+1 0.00000 0.00000 0.01490 0.00000 0.00000
30 8D-1 0.00000 0.01490 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.71730 0.71730 0.77666 0.90596 0.90596
1 1 F 1S 0.00000 0.00000 0.01271 0.00000 0.00000
2 2S 0.00000 0.00000 -0.03514 0.00000 0.00000
3 3S 0.00000 0.00000 -0.16977 0.00000 0.00000
4 4PX 0.00000 -0.04041 0.00000 0.29051 0.00000
5 4PY -0.04041 0.00000 0.00000 0.00000 0.29051
6 4PZ 0.00000 0.00000 0.06052 0.00000 0.00000
7 5PX 0.00000 -0.09948 0.00000 -0.12357 0.00000
8 5PY -0.09948 0.00000 0.00000 0.00000 -0.12357
9 5PZ 0.00000 0.00000 -0.12299 0.00000 0.00000
10 6D 0 0.00000 0.00000 -0.02432 0.00000 0.00000
11 6D+1 0.00000 -0.00678 0.00000 -0.03810 0.00000
12 6D-1 -0.00678 0.00000 0.00000 0.00000 -0.03810
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 Cl 1S 0.00000 0.00000 -0.11320 0.00000 0.00000
16 2S 0.00000 0.00000 -0.24119 0.00000 0.00000
17 3S 0.00000 0.00000 -1.77228 0.00000 0.00000
18 4S 0.00000 0.00000 1.91209 0.00000 0.00000
19 5PX 0.00000 0.29167 0.00000 -0.03699 0.00000
20 5PY 0.29167 0.00000 0.00000 0.00000 -0.03699
21 5PZ 0.00000 0.00000 0.04706 0.00000 0.00000
22 6PX 0.00000 -1.17828 0.00000 0.14966 0.00000
23 6PY -1.17828 0.00000 0.00000 0.00000 0.14966
24 6PZ 0.00000 0.00000 -0.17348 0.00000 0.00000
25 7PX 0.00000 1.22174 0.00000 -0.13681 0.00000
26 7PY 1.22174 0.00000 0.00000 0.00000 -0.13681
27 7PZ 0.00000 0.00000 0.03018 0.00000 0.00000
28 8D 0 0.00000 0.00000 -0.25017 0.00000 0.00000
29 8D+1 0.00000 0.12389 0.00000 0.94294 0.00000
30 8D-1 0.12389 0.00000 0.00000 0.00000 0.94294
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 0.92661 0.92661 1.14137 1.51498 1.51498
1 1 F 1S 0.00000 0.00000 0.07475 0.00000 0.00000
2 2S 0.00000 0.00000 -0.37044 0.00000 0.00000
3 3S 0.00000 0.00000 -0.23539 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 -0.88734 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.88734
6 4PZ 0.00000 0.00000 -0.03602 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 1.12535 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 1.12535
9 5PZ 0.00000 0.00000 -0.58420 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.02555 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.03301 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03301
13 6D+2 0.00000 0.00837 0.00000 0.00000 0.00000
14 6D-2 0.00837 0.00000 0.00000 0.00000 0.00000
15 2 Cl 1S 0.00000 0.00000 -0.03282 0.00000 0.00000
16 2S 0.00000 0.00000 -0.13328 0.00000 0.00000
17 3S 0.00000 0.00000 -0.60648 0.00000 0.00000
18 4S 0.00000 0.00000 0.94604 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 -0.01204 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 -0.01204
21 5PZ 0.00000 0.00000 -0.01458 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 0.08048 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 0.08048
24 6PZ 0.00000 0.00000 0.09300 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.29718 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.29718
27 7PZ 0.00000 0.00000 -0.56049 0.00000 0.00000
28 8D 0 0.00000 0.00000 1.01073 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.36319 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.36319
31 8D+2 0.00000 0.99989 0.00000 0.00000 0.00000
32 8D-2 0.99989 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 1.56480 2.37847 3.94606 3.94606 3.96213
1 1 F 1S -0.02582 0.03168 0.00000 0.00000 0.00000
2 2S 0.38526 -1.67428 0.00000 0.00000 0.00000
3 3S -0.37667 2.31033 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 -0.03843
6 4PZ -0.90400 -0.29613 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 0.06202
9 5PZ 1.08496 0.96584 0.00000 0.00000 0.00000
10 6D 0 -0.03616 -0.14727 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 1.00249
13 6D+2 0.00000 0.00000 0.00000 1.00001 0.00000
14 6D-2 0.00000 0.00000 1.00001 0.00000 0.00000
15 2 Cl 1S -0.01897 0.01434 0.00000 0.00000 0.00000
16 2S -0.02429 0.16515 0.00000 0.00000 0.00000
17 3S -0.28830 0.40924 0.00000 0.00000 0.00000
18 4S 0.02272 -1.12310 0.00000 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 0.00454
21 5PZ -0.06930 -0.05061 0.00000 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 0.00131
24 6PZ 0.37742 0.19380 0.00000 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.06569
27 7PZ -0.13335 0.76601 0.00000 0.00000 0.00000
28 8D 0 0.08266 -0.51913 0.00000 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.12686
31 8D+2 0.00000 0.00000 0.00000 -0.01785 0.00000
32 8D-2 0.00000 0.00000 -0.01785 0.00000 0.00000
31 32
V V
Eigenvalues -- 3.96213 4.20286
1 1 F 1S 0.00000 -0.00626
2 2S 0.00000 -0.37924
3 3S 0.00000 0.63888
4 4PX -0.03843 0.00000
5 4PY 0.00000 0.00000
6 4PZ 0.00000 -0.12307
7 5PX 0.06202 0.00000
8 5PY 0.00000 0.00000
9 5PZ 0.00000 0.43540
10 6D 0 0.00000 1.01475
11 6D+1 1.00249 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000
14 6D-2 0.00000 0.00000
15 2 Cl 1S 0.00000 -0.00335
16 2S 0.00000 0.06691
17 3S 0.00000 0.05430
18 4S 0.00000 -0.37983
19 5PX 0.00454 0.00000
20 5PY 0.00000 0.00000
21 5PZ 0.00000 -0.07119
22 6PX 0.00131 0.00000
23 6PY 0.00000 0.00000
24 6PZ 0.00000 0.25650
25 7PX -0.06569 0.00000
26 7PY 0.00000 0.00000
27 7PZ 0.00000 0.19944
28 8D 0 0.00000 -0.35221
29 8D+1 0.12686 0.00000
30 8D-1 0.00000 0.00000
31 8D+2 0.00000 0.00000
32 8D-2 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04879
2 2S -0.10280 0.25329
3 3S -0.13886 0.29189 0.33832
4 4PX 0.00000 0.00000 0.00000 0.46137
5 4PY 0.00000 0.00000 0.00000 0.00000 0.46137
6 4PZ 0.01558 -0.03944 -0.05509 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.32379 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32379
9 5PZ 0.00767 -0.02492 -0.03473 0.00000 0.00000
10 6D 0 -0.00082 0.00071 0.00020 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00865 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00865
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 Cl 1S 0.00076 -0.00195 -0.00524 0.00000 0.00000
16 2S -0.00265 0.00622 0.01778 0.00000 0.00000
17 3S 0.00614 -0.01538 -0.03664 0.00000 0.00000
18 4S 0.01043 -0.01934 -0.03994 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 0.01452 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 0.01452
21 5PZ -0.00361 0.00534 0.00489 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.04240 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.04240
24 6PZ 0.00522 -0.00591 -0.00341 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.03884 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.03884
27 7PZ -0.00184 0.00426 0.00541 0.00000 0.00000
28 8D 0 -0.00352 0.00734 0.00740 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 -0.02698 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02698
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.26736
7 5PX 0.00000 0.22805
8 5PY 0.00000 0.00000 0.22805
9 5PZ 0.19350 0.00000 0.00000 0.14084
10 6D 0 0.01209 0.00000 0.00000 0.00865 0.00060
11 6D+1 0.00000 0.00586 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00586 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 Cl 1S 0.00367 0.00000 0.00000 0.00056 0.00070
16 2S -0.00787 0.00000 0.00000 0.00167 -0.00234
17 3S 0.02730 0.00000 0.00000 0.00541 0.00386
18 4S -0.03883 0.00000 0.00000 -0.04352 0.00092
19 5PX 0.00000 0.01778 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 0.01778 0.00000 0.00000
21 5PZ 0.08333 0.00000 0.00000 0.06210 0.00356
22 6PX 0.00000 -0.04912 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 -0.04912 0.00000 0.00000
24 6PZ -0.19514 0.00000 0.00000 -0.14472 -0.00860
25 7PX 0.00000 -0.04069 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 -0.04069 0.00000 0.00000
27 7PZ -0.07597 0.00000 0.00000 -0.05689 -0.00316
28 8D 0 0.03774 0.00000 0.00000 0.02779 0.00178
29 8D+1 0.00000 -0.01892 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 -0.01892 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00022
12 6D-1 0.00000 0.00022
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08810
16 2S 0.00000 0.00000 0.00000 0.00000 -0.32008
17 3S 0.00000 0.00000 0.00000 0.00000 0.03590
18 4S 0.00000 0.00000 0.00000 0.00000 0.04875
19 5PX -0.00174 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 -0.00174 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00293
22 6PX 0.00428 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00428 0.00000 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00705
25 7PX 0.00279 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00279 0.00000 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00450
28 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00055
29 8D+1 -0.00051 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 -0.00051 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 1.16495
17 3S -0.12276 0.27734
18 4S -0.17582 0.28709 0.31693
19 5PX 0.00000 0.00000 0.00000 1.07589
20 5PY 0.00000 0.00000 0.00000 0.00000 1.07589
21 5PZ 0.01176 -0.01696 -0.03863 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.18881 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.18881
24 6PZ -0.02880 0.03901 0.09289 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.12945 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.12945
27 7PZ -0.01738 0.02731 0.04868 0.00000 0.00000
28 8D 0 0.00271 -0.00226 -0.01268 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 -0.00102 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00102
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PZ 1.02717
22 6PX 0.00000 0.46788
23 6PY 0.00000 0.00000 0.46788
24 6PZ -0.06518 0.00000 0.00000 0.15937
25 7PX 0.00000 0.32534 0.00000 0.00000 0.22642
26 7PY 0.00000 0.00000 0.32534 0.00000 0.00000
27 7PZ -0.02696 0.00000 0.00000 0.06373 0.00000
28 8D 0 0.01271 0.00000 0.00000 -0.03052 0.00000
29 8D+1 0.00000 0.00201 0.00000 0.00000 0.00195
30 8D-1 0.00000 0.00000 0.00201 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 7PY 0.22642
27 7PZ 0.00000 0.02621
28 8D 0 0.00000 -0.01179 0.00611
29 8D+1 0.00000 0.00000 0.00000 0.00158
30 8D-1 0.00195 0.00000 0.00000 0.00000 0.00158
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 8D+2 0.00000
32 8D-2 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04879
2 2S -0.10280 0.25329
3 3S -0.13886 0.29189 0.33832
4 4PX 0.00000 0.00000 0.00000 0.46137
5 4PY 0.00000 0.00000 0.00000 0.00000 0.46137
6 4PZ 0.01558 -0.03944 -0.05509 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.32379 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32379
9 5PZ 0.00767 -0.02492 -0.03473 0.00000 0.00000
10 6D 0 -0.00082 0.00071 0.00020 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00865 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00865
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 Cl 1S 0.00076 -0.00195 -0.00524 0.00000 0.00000
16 2S -0.00265 0.00622 0.01778 0.00000 0.00000
17 3S 0.00614 -0.01538 -0.03664 0.00000 0.00000
18 4S 0.01043 -0.01934 -0.03994 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 0.01452 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 0.01452
21 5PZ -0.00361 0.00534 0.00489 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.04240 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.04240
24 6PZ 0.00522 -0.00591 -0.00341 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.03884 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.03884
27 7PZ -0.00184 0.00426 0.00541 0.00000 0.00000
28 8D 0 -0.00352 0.00734 0.00740 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 -0.02698 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02698
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.26736
7 5PX 0.00000 0.22805
8 5PY 0.00000 0.00000 0.22805
9 5PZ 0.19350 0.00000 0.00000 0.14084
10 6D 0 0.01209 0.00000 0.00000 0.00865 0.00060
11 6D+1 0.00000 0.00586 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00586 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 Cl 1S 0.00367 0.00000 0.00000 0.00056 0.00070
16 2S -0.00787 0.00000 0.00000 0.00167 -0.00234
17 3S 0.02730 0.00000 0.00000 0.00541 0.00386
18 4S -0.03883 0.00000 0.00000 -0.04352 0.00092
19 5PX 0.00000 0.01778 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 0.01778 0.00000 0.00000
21 5PZ 0.08333 0.00000 0.00000 0.06210 0.00356
22 6PX 0.00000 -0.04912 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 -0.04912 0.00000 0.00000
24 6PZ -0.19514 0.00000 0.00000 -0.14472 -0.00860
25 7PX 0.00000 -0.04069 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 -0.04069 0.00000 0.00000
27 7PZ -0.07597 0.00000 0.00000 -0.05689 -0.00316
28 8D 0 0.03774 0.00000 0.00000 0.02779 0.00178
29 8D+1 0.00000 -0.01892 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 -0.01892 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00022
12 6D-1 0.00000 0.00022
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08810
16 2S 0.00000 0.00000 0.00000 0.00000 -0.32008
17 3S 0.00000 0.00000 0.00000 0.00000 0.03590
18 4S 0.00000 0.00000 0.00000 0.00000 0.04875
19 5PX -0.00174 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 -0.00174 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00293
22 6PX 0.00428 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00428 0.00000 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00705
25 7PX 0.00279 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00279 0.00000 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00450
28 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00055
29 8D+1 -0.00051 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 -0.00051 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 1.16495
17 3S -0.12276 0.27734
18 4S -0.17582 0.28709 0.31693
19 5PX 0.00000 0.00000 0.00000 1.07589
20 5PY 0.00000 0.00000 0.00000 0.00000 1.07589
21 5PZ 0.01176 -0.01696 -0.03863 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.18881 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.18881
24 6PZ -0.02880 0.03901 0.09289 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.12945 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.12945
27 7PZ -0.01738 0.02731 0.04868 0.00000 0.00000
28 8D 0 0.00271 -0.00226 -0.01268 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 -0.00102 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00102
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PZ 1.02717
22 6PX 0.00000 0.46788
23 6PY 0.00000 0.00000 0.46788
24 6PZ -0.06518 0.00000 0.00000 0.15937
25 7PX 0.00000 0.32534 0.00000 0.00000 0.22642
26 7PY 0.00000 0.00000 0.32534 0.00000 0.00000
27 7PZ -0.02696 0.00000 0.00000 0.06373 0.00000
28 8D 0 0.01271 0.00000 0.00000 -0.03052 0.00000
29 8D+1 0.00000 0.00201 0.00000 0.00000 0.00195
30 8D-1 0.00000 0.00000 0.00201 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 7PY 0.22642
27 7PZ 0.00000 0.02621
28 8D 0 0.00000 -0.01179 0.00611
29 8D+1 0.00000 0.00000 0.00000 0.00158
30 8D-1 0.00195 0.00000 0.00000 0.00000 0.00158
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 8D+2 0.00000
32 8D-2 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 F 1S 2.09757
2 2S -0.04757 0.50659
3 3S -0.05138 0.46090 0.67665
4 4PX 0.00000 0.00000 0.00000 0.92274
5 4PY 0.00000 0.00000 0.00000 0.00000 0.92274
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31754 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31754
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 Cl 1S 0.00000 0.00000 -0.00002 0.00000 0.00000
16 2S 0.00000 0.00000 0.00060 0.00000 0.00000
17 3S 0.00003 -0.00089 -0.00933 0.00000 0.00000
18 4S 0.00038 -0.00435 -0.02098 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PZ 0.00000 -0.00001 -0.00016 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.00114 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.00114
24 6PZ -0.00007 0.00080 0.00135 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.00470 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.00470
27 7PZ 0.00019 -0.00243 -0.00551 0.00000 0.00000
28 8D 0 -0.00009 0.00165 0.00304 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00212 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00212
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.53472
7 5PX 0.00000 0.45609
8 5PY 0.00000 0.00000 0.45609
9 5PZ 0.18976 0.00000 0.00000 0.28167
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00120
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 Cl 1S 0.00000 0.00000 0.00000 0.00001 0.00000
16 2S -0.00001 0.00000 0.00000 0.00024 0.00000
17 3S 0.00228 0.00000 0.00000 0.00329 0.00034
18 4S -0.00600 0.00000 0.00000 -0.03232 0.00007
19 5PX 0.00000 0.00036 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 0.00036 0.00000 0.00000
21 5PZ -0.00024 0.00000 0.00000 -0.00624 -0.00002
22 6PX 0.00000 -0.01127 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 -0.01127 0.00000 0.00000
24 6PZ 0.03417 0.00000 0.00000 0.10370 0.00142
25 7PX 0.00000 -0.02351 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 -0.02351 0.00000 0.00000
27 7PZ 0.01665 0.00000 0.00000 0.03711 0.00013
28 8D 0 0.01054 0.00000 0.00000 0.01387 0.00046
29 8D+1 0.00000 0.00730 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.00730 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00043
12 6D-1 0.00000 0.00043
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17620
16 2S 0.00000 0.00000 0.00000 0.00000 -0.17684
17 3S 0.00000 0.00000 0.00000 0.00000 -0.00377
18 4S 0.00000 0.00000 0.00000 0.00000 0.00452
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX 0.00021 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00021 0.00000 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX 0.00024 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00024 0.00000 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 8D+1 0.00007 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00007 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 2.32990
17 3S -0.04063 0.55469
18 4S -0.10816 0.48437 0.63386
19 5PX 0.00000 0.00000 0.00000 2.15179
20 5PY 0.00000 0.00000 0.00000 0.00000 2.15179
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.12847 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.12847
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.02319 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02319
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PZ 2.05434
22 6PX 0.00000 0.93576
23 6PY 0.00000 0.00000 0.93576
24 6PZ -0.04435 0.00000 0.00000 0.31874
25 7PX 0.00000 0.40302 0.00000 0.00000 0.45284
26 7PY 0.00000 0.00000 0.40302 0.00000 0.00000
27 7PZ -0.00483 0.00000 0.00000 0.07894 0.00000
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 7PY 0.45284
27 7PZ 0.00000 0.05241
28 8D 0 0.00000 0.00000 0.01223
29 8D+1 0.00000 0.00000 0.00000 0.00316
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00316
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32
31 8D+2 0.00000
32 8D-2 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 1.99905 0.99953 0.99953 0.00000
2 2S 0.91470 0.45735 0.45735 0.00000
3 3S 1.05516 0.52758 0.52758 0.00000
4 4PX 1.23656 0.61828 0.61828 0.00000
5 4PY 1.23656 0.61828 0.61828 0.00000
6 4PZ 0.78187 0.39094 0.39094 0.00000
7 5PX 0.74652 0.37326 0.37326 0.00000
8 5PY 0.74652 0.37326 0.37326 0.00000
9 5PZ 0.59110 0.29555 0.29555 0.00000
10 6D 0 0.00361 0.00180 0.00180 0.00000
11 6D+1 0.00095 0.00048 0.00048 0.00000
12 6D-1 0.00095 0.00048 0.00048 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 Cl 1S 2.00009 1.00004 1.00004 0.00000
16 2S 2.00510 1.00255 1.00255 0.00000
17 3S 0.99038 0.49519 0.49519 0.00000
18 4S 0.95139 0.47569 0.47569 0.00000
19 5PX 2.00050 1.00025 1.00025 0.00000
20 5PY 2.00050 1.00025 1.00025 0.00000
21 5PZ 1.99850 0.99925 0.99925 0.00000
22 6PX 1.19811 0.59905 0.59905 0.00000
23 6PY 1.19811 0.59905 0.59905 0.00000
24 6PZ 0.49470 0.24735 0.24735 0.00000
25 7PX 0.80470 0.40235 0.40235 0.00000
26 7PY 0.80470 0.40235 0.40235 0.00000
27 7PZ 0.17267 0.08633 0.08633 0.00000
28 8D 0 0.04169 0.02085 0.02085 0.00000
29 8D+1 0.01265 0.00633 0.00633 0.00000
30 8D-1 0.01265 0.00633 0.00633 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 F 9.230515 0.083036
2 Cl 0.083036 16.603413
Atomic-Atomic Spin Densities.
1 2
1 F 0.000000 0.000000
2 Cl 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 F -0.313551 0.000000
2 Cl 0.313551 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 -0.313551 0.000000
2 Cl 0.313551 0.000000
Electronic spatial extent (au): <R**2>= 94.2829
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 1.4346 Tot= 1.4346
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -17.2394 YY= -17.2394 ZZ= -16.0581
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.3938 YY= -0.3938 ZZ= 0.7876
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5597 XYY= 0.0000
XXY= 0.0000 XXZ= -2.1746 XZZ= 0.0000 YZZ= 0.0000
YYZ= -2.1746 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -15.8819 YYYY= -15.8819 ZZZZ= -63.0756 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.2940 XXZZ= -14.3908 YYZZ= -14.3908
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 4.928569409744D+01 E-N=-1.430857427490D+03 KE= 5.588542830135D+02
Symmetry A1 KE= 4.536314765543D+02
Symmetry A2 KE=-8.255043796216D-51
Symmetry B1 KE= 5.261140322959D+01
Symmetry B2 KE= 5.261140322959D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.931618 137.134170
2 O -26.355353 37.252789
3 O -10.651975 21.797019
4 O -8.120524 20.615401
5 O -8.114172 20.657899
6 O -8.114172 20.657899
7 O -1.633100 3.772569
8 O -1.105688 3.333154
9 O -0.715611 2.993880
10 O -0.715611 2.993880
11 O -0.685091 2.910637
12 O -0.492658 2.653922
13 O -0.492658 2.653922
14 V 0.068382 2.871255
15 V 0.690679 3.470932
16 V 0.717298 3.049407
17 V 0.717298 3.049407
18 V 0.776658 3.473199
19 V 0.905964 2.405278
20 V 0.905964 2.405278
21 V 0.926607 2.099819
22 V 0.926607 2.099819
23 V 1.141375 2.944695
24 V 1.514976 4.335386
25 V 1.514976 4.335386
26 V 1.564802 4.863058
27 V 2.378469 5.401602
28 V 3.946061 5.741002
29 V 3.946061 5.741002
30 V 3.962129 5.800403
31 V 3.962129 5.800403
32 V 4.202864 6.284186
Total kinetic energy from orbitals= 5.588542830135D+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 Cl(35) 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 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
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:54:11 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\Cl1F1\LOOS\25-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\F\Cl,1,1.64275079\\Ve
rsion=ES64L-G09RevD.01\State=1-SG\HF=-558.8441088\MP2=-559.1709257\MP3
=-559.1826389\PUHF=-558.8441088\PMP2-0=-559.1709257\MP4SDQ=-559.187741
5\CCSD=-559.1872922\CCSD(T)=-559.1939988\RMSD=4.911e-09\PG=C*V [C*(F1C
l1)]\\@
THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED
BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE
AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND
POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE
SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES
WITH THE PERSIAN KING.
-- JOHANN JOACHIM BECHER, 1635-1682
ACTA LABORATORII CHYMICA MONACENSIS, 1669
Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:54:11 2019.
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