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srDFT_G2/Ref/Molecules/g09/HOCl.out

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g09 output files
2019-03-26 09:43:27 +01:00
Entering Gaussian System, Link 0=g09
Input=HOCl.inp
Output=HOCl.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39924.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39925.
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 23:59:48 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H 1 OH
Cl 1 OCl 2 HOCl
Variables:
OH 0.96805
OCl 1.70746
HOCl 102.46612
NAtoms= 3 NQM= 3 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 3
IAtWgt= 16 1 35
AtmWgt= 15.9949146 1.0078250 34.9688527
NucSpn= 0 1 3
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 -8.1650000
NMagM= 0.0000000 2.7928460 0.8218740
AtZNuc= 8.0000000 1.0000000 17.0000000
Leave Link 101 at Mon Mar 25 23:59:48 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 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.968046
3 17 0 1.667202 0.000000 -0.368576
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.968046 0.000000
3 Cl 1.707457 2.136849 0.000000
Stoichiometry ClHO
Framework group CS[SG(ClHO)]
Deg. of freedom 3
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.036355 1.108377 0.000000
2 1 0 -0.908869 1.317342 0.000000
3 17 0 0.036355 -0.599080 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 606.9511164 14.8946179 14.5378580
Leave Link 202 at Mon Mar 25 23:59:48 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 77 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.068700529445 2.094529639633 0.000000000000
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O1 Shell 2 S 7 bf 2 - 2 0.068700529445 2.094529639633 0.000000000000
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.068700529445 2.094529639633 0.000000000000
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 P 3 bf 4 - 6 0.068700529445 2.094529639633 0.000000000000
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 5 P 1 bf 7 - 9 0.068700529445 2.094529639633 0.000000000000
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 6 D 1 bf 10 - 14 0.068700529445 2.094529639633 0.000000000000
0.1185000000D+01 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 -1.717513236135 2.489415791853 0.000000000000
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 8 S 1 bf 16 - 16 -1.717513236135 2.489415791853 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 -1.717513236135 2.489415791853 0.000000000000
0.7270000000D+00 0.1000000000D+01
Atom Cl3 Shell 10 S 9 bf 20 - 20 0.068700529445 -1.132097229936 0.000000000000
0.1279000000D+06 0.2408031561D-03
0.1917000000D+05 0.1868281399D-02
0.4363000000D+04 0.9694154040D-02
0.1236000000D+04 0.3925828587D-01
0.4036000000D+03 0.1257356400D+00
0.1457000000D+03 0.2988351996D+00
0.5681000000D+02 0.4208754485D+00
0.2323000000D+02 0.2365405891D+00
0.6644000000D+01 0.2173229091D-01
Atom Cl3 Shell 11 S 8 bf 21 - 21 0.068700529445 -1.132097229936 0.000000000000
0.4363000000D+04 -0.5509651144D-04
0.1236000000D+04 -0.1827052095D-03
0.4036000000D+03 -0.3349963673D-02
0.1457000000D+03 -0.1551112657D-01
0.5681000000D+02 -0.8105480450D-01
0.2323000000D+02 -0.6242986825D-01
0.6644000000D+01 0.5017502668D+00
0.2575000000D+01 0.6035924775D+00
Atom Cl3 Shell 12 S 8 bf 22 - 22 0.068700529445 -1.132097229936 0.000000000000
0.4363000000D+04 -0.8775576945D-05
0.1236000000D+04 0.3255402581D-04
0.1457000000D+03 0.1779675118D-02
0.5681000000D+02 0.5055938978D-02
0.2323000000D+02 0.1351339040D-01
0.6644000000D+01 -0.1324943422D+00
0.2575000000D+01 -0.4360576759D+00
0.5371000000D+00 0.1237601371D+01
Atom Cl3 Shell 13 S 1 bf 23 - 23 0.068700529445 -1.132097229936 0.000000000000
0.1938000000D+00 0.1000000000D+01
Atom Cl3 Shell 14 P 6 bf 24 - 26 0.068700529445 -1.132097229936 0.000000000000
0.4176000000D+03 0.5264464995D-02
0.9833000000D+02 0.3986808520D-01
0.3104000000D+02 0.1648068774D+00
0.1119000000D+02 0.3876806852D+00
0.4249000000D+01 0.4575650195D+00
0.1624000000D+01 0.1513597742D+00
Atom Cl3 Shell 15 P 6 bf 27 - 29 0.068700529445 -1.132097229936 0.000000000000
0.9833000000D+02 0.1400555738D-03
0.3104000000D+02 -0.3104349717D-02
0.1119000000D+02 -0.7983955198D-02
0.4249000000D+01 -0.4288879095D-01
0.1624000000D+01 0.1968140533D+00
0.5322000000D+00 0.8722929134D+00
Atom Cl3 Shell 16 P 1 bf 30 - 32 0.068700529445 -1.132097229936 0.000000000000
0.1620000000D+00 0.1000000000D+01
Atom Cl3 Shell 17 D 1 bf 33 - 37 0.068700529445 -1.132097229936 0.000000000000
0.6000000000D+00 0.1000000000D+01
There are 29 symmetry adapted cartesian basis functions of A' symmetry.
There are 10 symmetry adapted cartesian basis functions of A" symmetry.
There are 27 symmetry adapted basis functions of A' symmetry.
There are 10 symmetry adapted basis functions of A" symmetry.
37 basis functions, 111 primitive gaussians, 39 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 50.7323796550 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= 3 NActive= 3 NUniq= 3 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 23:59:49 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 37 RedAO= T EigKep= 5.34D-02 NBF= 27 10
NBsUse= 37 1.00D-06 EigRej= -1.00D+00 NBFU= 27 10
Leave Link 302 at Mon Mar 25 23:59:49 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 23:59:49 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= -534.466034451771
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A')
(A") (A') (A")
Virtual (A') (A') (A') (A') (A") (A') (A') (A') (A") (A')
(A") (A") (A') (A') (A') (A") (A') (A') (A') (A")
(A') (A") (A') (A')
The electronic state of the initial guess is 1-A'.
Leave Link 401 at Mon Mar 25 23:59:49 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=1140183.
IVT= 23662 IEndB= 23662 NGot= 33554432 MDV= 33267792
LenX= 33267792 LenY= 33265830
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= 703 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -534.815622675028
DIIS: error= 3.84D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -534.815622675028 IErMin= 1 ErrMin= 3.84D-02
ErrMax= 3.84D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01
IDIUse=3 WtCom= 6.16D-01 WtEn= 3.84D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.570 Goal= None Shift= 0.000
GapD= 0.570 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.65D-03 MaxDP=1.02D-01 OVMax= 9.60D-02
Cycle 2 Pass 1 IDiag 1:
E= -534.851661300836 Delta-E= -0.036038625808 Rises=F Damp=F
DIIS: error= 2.01D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -534.851661300836 IErMin= 2 ErrMin= 2.01D-02
ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-02 BMatP= 1.15D-01
IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01
Coeff-Com: 0.292D+00 0.708D+00
Coeff-En: 0.107D+00 0.893D+00
Coeff: 0.255D+00 0.745D+00
Gap= 0.590 Goal= None Shift= 0.000
RMSDP=3.58D-03 MaxDP=4.65D-02 DE=-3.60D-02 OVMax= 5.11D-02
Cycle 3 Pass 1 IDiag 1:
E= -534.870726664574 Delta-E= -0.019065363739 Rises=F Damp=F
DIIS: error= 5.37D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -534.870726664574 IErMin= 3 ErrMin= 5.37D-03
ErrMax= 5.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-03 BMatP= 2.86D-02
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02
Coeff-Com: -0.231D-01 0.195D+00 0.828D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.219D-01 0.185D+00 0.837D+00
Gap= 0.548 Goal= None Shift= 0.000
RMSDP=8.81D-04 MaxDP=1.40D-02 DE=-1.91D-02 OVMax= 1.77D-02
Cycle 4 Pass 1 IDiag 1:
E= -534.872647726664 Delta-E= -0.001921062090 Rises=F Damp=F
DIIS: error= 7.64D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -534.872647726664 IErMin= 4 ErrMin= 7.64D-04
ErrMax= 7.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 2.28D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03
Coeff-Com: -0.219D-02-0.527D-01-0.679D-01 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.217D-02-0.523D-01-0.674D-01 0.112D+01
Gap= 0.547 Goal= None Shift= 0.000
RMSDP=1.61D-04 MaxDP=2.45D-03 DE=-1.92D-03 OVMax= 2.12D-03
Cycle 5 Pass 1 IDiag 1:
E= -534.872699548939 Delta-E= -0.000051822275 Rises=F Damp=F
DIIS: error= 2.20D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -534.872699548939 IErMin= 5 ErrMin= 2.20D-04
ErrMax= 2.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-06 BMatP= 4.07D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03
Coeff-Com: 0.240D-02-0.163D-01-0.584D-01-0.608D-01 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.240D-02-0.162D-01-0.583D-01-0.607D-01 0.113D+01
Gap= 0.547 Goal= None Shift= 0.000
RMSDP=7.43D-05 MaxDP=7.84D-04 DE=-5.18D-05 OVMax= 1.29D-03
Cycle 6 Pass 1 IDiag 1:
E= -534.872706120199 Delta-E= -0.000006571260 Rises=F Damp=F
DIIS: error= 6.00D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -534.872706120199 IErMin= 6 ErrMin= 6.00D-05
ErrMax= 6.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-07 BMatP= 2.84D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.727D-03 0.828D-02 0.274D-01-0.732D-01-0.389D+00 0.143D+01
Coeff: -0.727D-03 0.828D-02 0.274D-01-0.732D-01-0.389D+00 0.143D+01
Gap= 0.547 Goal= None Shift= 0.000
RMSDP=3.26D-05 MaxDP=3.41D-04 DE=-6.57D-06 OVMax= 5.92D-04
Cycle 7 Pass 1 IDiag 1:
E= -534.872706999890 Delta-E= -0.000000879691 Rises=F Damp=F
DIIS: error= 1.38D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -534.872706999890 IErMin= 7 ErrMin= 1.38D-05
ErrMax= 1.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 2.77D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.394D-04 0.201D-03 0.146D-02 0.103D-01-0.508D-01-0.852D-01
Coeff-Com: 0.112D+01
Coeff: -0.394D-04 0.201D-03 0.146D-02 0.103D-01-0.508D-01-0.852D-01
Coeff: 0.112D+01
Gap= 0.547 Goal= None Shift= 0.000
RMSDP=7.23D-06 MaxDP=4.63D-05 DE=-8.80D-07 OVMax= 1.39D-04
Cycle 8 Pass 1 IDiag 1:
E= -534.872707046327 Delta-E= -0.000000046438 Rises=F Damp=F
DIIS: error= 6.13D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -534.872707046327 IErMin= 8 ErrMin= 6.13D-06
ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.38D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.599D-04-0.818D-03-0.280D-02 0.474D-02 0.479D-01-0.952D-01
Coeff-Com: -0.389D+00 0.144D+01
Coeff: 0.599D-04-0.818D-03-0.280D-02 0.474D-02 0.479D-01-0.952D-01
Coeff: -0.389D+00 0.144D+01
Gap= 0.547 Goal= None Shift= 0.000
RMSDP=3.57D-06 MaxDP=2.92D-05 DE=-4.64D-08 OVMax= 8.02D-05
Cycle 9 Pass 1 IDiag 1:
E= -534.872707055183 Delta-E= -0.000000008856 Rises=F Damp=F
DIIS: error= 2.32D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -534.872707055183 IErMin= 9 ErrMin= 2.32D-06
ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.74D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.164D-04 0.295D-03 0.863D-03-0.368D-02-0.110D-01 0.498D-01
Coeff-Com: -0.256D-01-0.485D+00 0.147D+01
Coeff: -0.164D-04 0.295D-03 0.863D-03-0.368D-02-0.110D-01 0.498D-01
Coeff: -0.256D-01-0.485D+00 0.147D+01
Gap= 0.547 Goal= None Shift= 0.000
RMSDP=1.57D-06 MaxDP=1.38D-05 DE=-8.86D-09 OVMax= 3.62D-05
Cycle 10 Pass 1 IDiag 1:
E= -534.872707056375 Delta-E= -0.000000001192 Rises=F Damp=F
DIIS: error= 6.35D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -534.872707056375 IErMin=10 ErrMin= 6.35D-07
ErrMax= 6.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.05D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.578D-06-0.259D-04-0.535D-04 0.788D-03-0.280D-03-0.762D-02
Coeff-Com: 0.387D-01 0.317D-01-0.429D+00 0.137D+01
Coeff: 0.578D-06-0.259D-04-0.535D-04 0.788D-03-0.280D-03-0.762D-02
Coeff: 0.387D-01 0.317D-01-0.429D+00 0.137D+01
Gap= 0.547 Goal= None Shift= 0.000
RMSDP=3.55D-07 MaxDP=3.05D-06 DE=-1.19D-09 OVMax= 7.91D-06
Cycle 11 Pass 1 IDiag 1:
E= -534.872707056435 Delta-E= -0.000000000060 Rises=F Damp=F
DIIS: error= 1.20D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -534.872707056435 IErMin=11 ErrMin= 1.20D-07
ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-13 BMatP= 1.11D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.101D-05-0.130D-04-0.444D-04-0.263D-04 0.966D-03-0.117D-02
Coeff-Com: -0.114D-01 0.240D-01 0.303D-01-0.424D+00 0.138D+01
Coeff: 0.101D-05-0.130D-04-0.444D-04-0.263D-04 0.966D-03-0.117D-02
Coeff: -0.114D-01 0.240D-01 0.303D-01-0.424D+00 0.138D+01
Gap= 0.547 Goal= None Shift= 0.000
RMSDP=8.60D-08 MaxDP=7.72D-07 DE=-6.01D-11 OVMax= 1.91D-06
Cycle 12 Pass 1 IDiag 1:
E= -534.872707056438 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.70D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -534.872707056438 IErMin=12 ErrMin= 1.70D-08
ErrMax= 1.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-14 BMatP= 6.76D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.170D-06 0.322D-05 0.980D-05-0.258D-04-0.157D-03 0.501D-03
Coeff-Com: 0.848D-03-0.586D-02 0.984D-02 0.462D-01-0.323D+00 0.127D+01
Coeff: -0.170D-06 0.322D-05 0.980D-05-0.258D-04-0.157D-03 0.501D-03
Coeff: 0.848D-03-0.586D-02 0.984D-02 0.462D-01-0.323D+00 0.127D+01
Gap= 0.547 Goal= None Shift= 0.000
RMSDP=9.09D-09 MaxDP=7.99D-08 DE=-3.18D-12 OVMax= 1.60D-07
SCF Done: E(ROHF) = -534.872707056 A.U. after 12 cycles
NFock= 12 Conv=0.91D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 5.348404096605D+02 PE=-1.374806527428D+03 EE= 2.543610310556D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:59:49 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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 2.86D-04
Largest core mixing into a valence orbital is 1.63D-04
Largest valence mixing into a core orbital is 2.86D-04
Largest core mixing into a valence orbital is 1.63D-04
Range of M.O.s used for correlation: 7 37
NBasis= 37 NAE= 13 NBE= 13 NFC= 6 NFV= 0
NROrb= 31 NOA= 7 NOB= 7 NVA= 24 NVB= 24
Singles contribution to E2= -0.2684549782D-14
Leave Link 801 at Mon Mar 25 23:59:50 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 7 LenV= 33349893
LASXX= 43133 LTotXX= 43133 LenRXX= 43133
LTotAB= 50508 MaxLAS= 169260 LenRXY= 169260
NonZer= 179459 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 933289
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= 33349893
LASXX= 43133 LTotXX= 43133 LenRXX= 169260
LTotAB= 30578 MaxLAS= 169260 LenRXY= 30578
NonZer= 179459 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 920734
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 = 0.1316832906D-01 E2= -0.4262007042D-01
alpha-beta T2 = 0.7743149098D-01 E2= -0.2441789169D+00
beta-beta T2 = 0.1316832906D-01 E2= -0.4262007042D-01
ANorm= 0.1050603707D+01
E2 = -0.3294190577D+00 EUMP2 = -0.53520212611418D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.53487270706D+03 E(PMP2)= -0.53520212611D+03
Leave Link 804 at Mon Mar 25 23:59:50 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=1084265.
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= 703 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)= 0.20390024D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 7.0260092D-02 conv= 1.00D-05.
RLE energy= -0.3238426007
E3= -0.14717542D-01 EROMP3= -0.53521684366D+03
E4(SDQ)= -0.42589298D-02 ROMP4(SDQ)= -0.53522110259D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.32374658 E(Corr)= -535.19645363
NORM(A)= 0.10485046D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.2522097D-01 conv= 1.00D-05.
RLE energy= -0.3267462891
DE(Corr)= -0.33812447 E(CORR)= -535.21083152 Delta=-1.44D-02
NORM(A)= 0.10494328D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.5455098D-01 conv= 1.00D-05.
RLE energy= -0.3366972858
DE(Corr)= -0.33972308 E(CORR)= -535.21243014 Delta=-1.60D-03
NORM(A)= 0.10535434D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.0703381D-01 conv= 1.00D-05.
RLE energy= -0.3498016142
DE(Corr)= -0.34329227 E(CORR)= -535.21599932 Delta=-3.57D-03
NORM(A)= 0.10610529D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.9511512D-02 conv= 1.00D-05.
RLE energy= -0.3469318828
DE(Corr)= -0.34899097 E(CORR)= -535.22169802 Delta=-5.70D-03
NORM(A)= 0.10594007D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.5612803D-02 conv= 1.00D-05.
RLE energy= -0.3483746620
DE(Corr)= -0.34775285 E(CORR)= -535.22045990 Delta= 1.24D-03
NORM(A)= 0.10603464D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.4405674D-03 conv= 1.00D-05.
RLE energy= -0.3483748912
DE(Corr)= -0.34837951 E(CORR)= -535.22108656 Delta=-6.27D-04
NORM(A)= 0.10603559D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.5935751D-04 conv= 1.00D-05.
RLE energy= -0.3483761744
DE(Corr)= -0.34837558 E(CORR)= -535.22108264 Delta= 3.92D-06
NORM(A)= 0.10603585D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.1309013D-04 conv= 1.00D-05.
RLE energy= -0.3483758467
DE(Corr)= -0.34837539 E(CORR)= -535.22108245 Delta= 1.90D-07
NORM(A)= 0.10603593D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 9.3519353D-05 conv= 1.00D-05.
RLE energy= -0.3483762609
DE(Corr)= -0.34837579 E(CORR)= -535.22108285 Delta=-3.96D-07
NORM(A)= 0.10603595D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.4888955D-05 conv= 1.00D-05.
RLE energy= -0.3483758825
DE(Corr)= -0.34837602 E(CORR)= -535.22108308 Delta=-2.34D-07
NORM(A)= 0.10603597D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.3282416D-05 conv= 1.00D-05.
RLE energy= -0.3483761151
DE(Corr)= -0.34837610 E(CORR)= -535.22108315 Delta=-7.25D-08
NORM(A)= 0.10603598D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.0594033D-06 conv= 1.00D-05.
RLE energy= -0.3483760926
DE(Corr)= -0.34837609 E(CORR)= -535.22108315 Delta= 1.98D-09
NORM(A)= 0.10603598D+01
CI/CC converged in 13 iterations to DelEn= 1.98D-09 Conv= 1.00D-07 ErrA1= 5.06D-06 Conv= 1.00D-05
Largest amplitude= 8.32D-02
Time for triples= 3.51 seconds.
T4(CCSD)= -0.81754124D-02
T5(CCSD)= 0.26955752D-03
CCSD(T)= -0.53522898901D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:00:05 2019, MaxMem= 33554432 cpu: 7.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
(A') (A') (A")
Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A')
(A") (A') (A") (A') (A') (A") (A') (A') (A') (A")
(A') (A") (A') (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -104.88197 -20.64291 -10.60445 -8.07268 -8.06752
Alpha occ. eigenvalues -- -8.06730 -1.40559 -1.06017 -0.71330 -0.60568
Alpha occ. eigenvalues -- -0.59203 -0.46608 -0.44235
Alpha virt. eigenvalues -- 0.10482 0.20551 0.69967 0.74699 0.74758
Alpha virt. eigenvalues -- 0.77091 0.82131 0.91777 0.91932 0.95633
Alpha virt. eigenvalues -- 0.95864 1.20923 1.24542 1.31557 1.33211
Alpha virt. eigenvalues -- 1.54188 1.63721 2.02187 2.38979 2.95231
Alpha virt. eigenvalues -- 3.21758 3.24223 3.27467 3.97949
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.88197 -20.64291 -10.60445 -8.07268 -8.06752
1 1 O 1S 0.00000 0.99718 0.00000 -0.00009 0.00000
2 2S 0.00000 0.01526 0.00033 0.00016 0.00006
3 3S 0.00002 -0.00396 -0.00025 -0.00005 -0.00014
4 4PX 0.00000 -0.00142 0.00001 0.00001 0.00007
5 4PY 0.00000 -0.00098 -0.00017 -0.00033 0.00001
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00003 0.00053 0.00076 0.00001 -0.00011
8 5PY -0.00004 0.00127 -0.00017 -0.00004 -0.00002
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00001 0.00018 0.00033 -0.00009 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00001 0.00039 0.00024 -0.00018 -0.00003
14 6D-2 0.00000 -0.00006 -0.00002 0.00001 -0.00005
15 2 H 1S 0.00001 0.00001 0.00037 0.00002 -0.00002
16 2S 0.00007 0.00033 0.00128 -0.00001 0.00023
17 3PX 0.00002 -0.00068 0.00033 0.00004 0.00001
18 3PY -0.00002 0.00003 -0.00047 -0.00001 -0.00009
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 Cl 1S 1.00143 -0.00001 -0.27927 0.00189 -0.00003
21 2S -0.00499 -0.00014 1.03652 -0.00694 0.00014
22 3S 0.00079 -0.00026 0.03476 0.00085 0.00001
23 4S -0.00048 0.00124 -0.01022 -0.00032 -0.00009
24 5PX 0.00000 0.00000 -0.00024 -0.02443 0.99955
25 5PY 0.00006 -0.00006 0.00628 0.99861 0.02444
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PX 0.00000 -0.00002 -0.00015 -0.00006 0.00004
28 6PY -0.00001 0.00033 0.00114 0.00300 0.00004
29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PX 0.00001 -0.00002 0.00016 -0.00002 0.00157
31 7PY -0.00006 0.00087 -0.00116 0.00048 -0.00004
32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D 0 0.00000 -0.00016 -0.00009 -0.00023 0.00002
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D+2 0.00000 -0.00029 -0.00017 -0.00038 -0.00003
37 8D-2 0.00000 -0.00005 -0.00005 -0.00004 0.00034
6 7 8 9 10
O O O O O
Eigenvalues -- -8.06730 -1.40559 -1.06017 -0.71330 -0.60568
1 1 O 1S 0.00000 -0.19863 0.07672 -0.04971 0.00000
2 2S 0.00000 0.42106 -0.17085 0.10505 0.00000
3 3S 0.00000 0.42299 -0.18942 0.25171 0.00000
4 4PX 0.00000 -0.06118 0.06484 0.46968 0.00000
5 4PY 0.00000 -0.04647 -0.12979 -0.12477 0.00000
6 4PZ 0.00009 0.00000 0.00000 0.00000 0.54455
7 5PX 0.00000 -0.00392 0.00787 0.25140 0.00000
8 5PY 0.00000 -0.03658 -0.05922 -0.07025 0.00000
9 5PZ -0.00018 0.00000 0.00000 0.00000 0.39021
10 6D 0 0.00000 -0.00813 -0.00363 0.00499 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01286
12 6D-1 -0.00004 0.00000 0.00000 0.00000 -0.01545
13 6D+2 0.00000 -0.00458 -0.01303 -0.02357 0.00000
14 6D-2 0.00000 0.00065 0.00320 -0.00593 0.00000
15 2 H 1S 0.00000 0.16752 -0.13239 -0.34598 0.00000
16 2S 0.00000 -0.00061 -0.01362 -0.06508 0.00000
17 3PX 0.00000 0.03475 -0.02349 -0.04072 0.00000
18 3PY 0.00000 -0.00885 0.00248 0.01541 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.02488
20 3 Cl 1S 0.00000 0.02729 0.07731 -0.01253 0.00000
21 2S 0.00000 -0.09691 -0.27752 0.04763 0.00000
22 3S 0.00000 0.16198 0.47201 -0.07566 0.00000
23 4S 0.00000 0.13364 0.51065 -0.12469 0.00000
24 5PX 0.00000 0.00260 -0.00101 -0.06260 0.00000
25 5PY 0.00000 -0.04441 0.00676 -0.07255 0.00000
26 5PZ 0.99986 0.00000 0.00000 0.00000 -0.13209
27 6PX 0.00000 -0.00565 0.00282 0.14775 0.00000
28 6PY 0.00000 0.09219 -0.01597 0.16816 0.00000
29 6PZ -0.00001 0.00000 0.00000 0.00000 0.31643
30 7PX 0.00000 -0.00517 -0.00194 0.09209 0.00000
31 7PY 0.00000 0.01679 -0.01261 0.07870 0.00000
32 7PZ 0.00155 0.00000 0.00000 0.00000 0.21137
33 8D 0 0.00000 -0.01679 -0.00217 -0.01414 0.00000
34 8D+1 -0.00002 0.00000 0.00000 0.00000 -0.00249
35 8D-1 0.00034 0.00000 0.00000 0.00000 0.03518
36 8D+2 0.00000 -0.02778 -0.00201 -0.03026 0.00000
37 8D-2 0.00000 -0.00474 0.00127 0.02828 0.00000
11 12 13 14 15
O O O V V
Eigenvalues -- -0.59203 -0.46608 -0.44235 0.10482 0.20551
1 1 O 1S -0.04081 0.02357 0.00000 -0.07599 0.03128
2 2S 0.10709 -0.05290 0.00000 0.11078 -0.01317
3 3S 0.13052 -0.11820 0.00000 0.69742 -0.46865
4 4PX 0.17569 -0.19911 0.00000 -0.09840 0.20506
5 4PY 0.40724 -0.07426 0.00000 -0.34119 -0.24924
6 4PZ 0.00000 0.00000 -0.36313 0.00000 0.00000
7 5PX 0.14699 -0.14420 0.00000 -0.16609 0.41641
8 5PY 0.30213 -0.06980 0.00000 -0.43062 -0.46140
9 5PZ 0.00000 0.00000 -0.30018 0.00000 0.00000
10 6D 0 0.01447 -0.00647 0.00000 -0.00277 0.00714
11 6D+1 0.00000 0.00000 0.00842 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00161 0.00000 0.00000
13 6D+2 0.01387 0.00450 0.00000 0.00631 -0.00791
14 6D-2 -0.01544 -0.00532 0.00000 0.00843 0.00384
15 2 H 1S 0.00160 0.13469 0.00000 -0.05622 0.08534
16 2S 0.03399 0.03076 0.00000 -0.51139 1.41169
17 3PX 0.00903 0.00977 0.00000 -0.01591 0.02138
18 3PY 0.01791 -0.00281 0.00000 -0.01701 -0.01143
19 3PZ 0.00000 0.00000 -0.01768 0.00000 0.00000
20 3 Cl 1S 0.01383 0.00051 0.00000 -0.01634 -0.01663
21 2S -0.05426 0.00339 0.00000 0.06458 0.06708
22 3S 0.08217 0.01121 0.00000 -0.10149 -0.10337
23 4S 0.18225 -0.03210 0.00000 -0.24846 -0.38349
24 5PX -0.06195 -0.25707 0.00000 0.00121 -0.01214
25 5PY 0.16906 -0.02577 0.00000 0.16694 0.07283
26 5PZ 0.00000 0.00000 -0.23837 0.00000 0.00000
27 6PX 0.14775 0.63348 0.00000 -0.00156 0.03258
28 6PY -0.39842 0.06308 0.00000 -0.40004 -0.16619
29 6PZ 0.00000 0.00000 0.59096 0.00000 0.00000
30 7PX 0.10863 0.47287 0.00000 -0.02074 0.05271
31 7PY -0.20535 0.02379 0.00000 -0.64432 -0.53367
32 7PZ 0.00000 0.00000 0.44549 0.00000 0.00000
33 8D 0 0.03235 -0.00168 0.00000 -0.04587 -0.02930
34 8D+1 0.00000 0.00000 -0.00238 0.00000 0.00000
35 8D-1 0.00000 0.00000 -0.02033 0.00000 0.00000
36 8D+2 0.05233 -0.00679 0.00000 -0.08756 -0.02854
37 8D-2 0.01803 -0.00647 0.00000 -0.00396 0.00958
16 17 18 19 20
V V V V V
Eigenvalues -- 0.69967 0.74699 0.74758 0.77091 0.82131
1 1 O 1S 0.01267 0.00000 0.00336 0.02974 0.00905
2 2S 0.07254 0.00000 -0.02436 -0.18775 -0.00461
3 3S -0.50827 0.00000 -0.05941 0.33076 -0.20364
4 4PX 0.05122 0.00000 -0.03594 0.23746 -0.09271
5 4PY -0.18602 0.00000 -0.06151 0.06129 0.03746
6 4PZ 0.00000 -0.06250 0.00000 0.00000 0.00000
7 5PX 0.17851 0.00000 -0.17574 0.17823 0.25129
8 5PY 0.18962 0.00000 0.06557 -0.25199 0.01403
9 5PZ 0.00000 -0.10633 0.00000 0.00000 0.00000
10 6D 0 0.01505 0.00000 0.00754 -0.06598 0.01808
11 6D+1 0.00000 0.00109 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.01161 0.00000 0.00000 0.00000
13 6D+2 0.06686 0.00000 -0.00056 0.04703 0.04006
14 6D-2 -0.01160 0.00000 0.01831 -0.06264 -0.01067
15 2 H 1S 0.49731 0.00000 -0.18927 1.03021 0.33702
16 2S -0.46135 0.00000 0.22891 -0.59864 -0.29627
17 3PX -0.05782 0.00000 0.01823 -0.21546 0.03962
18 3PY -0.06225 0.00000 0.00617 0.14912 -0.06732
19 3PZ 0.00000 0.02425 0.00000 0.00000 0.00000
20 3 Cl 1S 0.00437 0.00000 -0.00855 0.02604 -0.10230
21 2S -0.03654 0.00000 -0.01388 0.05833 -0.22429
22 3S 0.00340 0.00000 -0.12665 0.40914 -1.61173
23 4S 0.25090 0.00000 0.12240 -0.47480 1.76999
24 5PX 0.00654 0.00000 0.28589 0.07089 0.00636
25 5PY 0.27105 0.00000 0.01985 -0.09813 -0.05045
26 5PZ 0.00000 0.29455 0.00000 0.00000 0.00000
27 6PX -0.01681 0.00000 -1.15578 -0.26733 -0.01850
28 6PY -1.07869 0.00000 -0.07259 0.38174 0.17481
29 6PZ 0.00000 -1.18558 0.00000 0.00000 0.00000
30 7PX -0.06178 0.00000 1.22897 0.16153 -0.05239
31 7PY 1.34331 0.00000 0.07227 -0.48818 -0.00863
32 7PZ 0.00000 1.22134 0.00000 0.00000 0.00000
33 8D 0 0.04877 0.00000 -0.00110 -0.05725 0.15048
34 8D+1 0.00000 -0.00242 0.00000 0.00000 0.00000
35 8D-1 0.00000 -0.12582 0.00000 0.00000 0.00000
36 8D+2 0.11771 0.00000 -0.00523 -0.04060 0.31802
37 8D-2 0.09869 0.00000 -0.18610 0.33727 0.17788
21 22 23 24 25
V V V V V
Eigenvalues -- 0.91777 0.91932 0.95633 0.95864 1.20923
1 1 O 1S 0.00000 0.00619 -0.00005 0.00000 0.07918
2 2S 0.00000 0.04402 -0.03321 0.00000 -0.54017
3 3S 0.00000 -0.35424 0.09967 0.00000 -0.05676
4 4PX 0.00000 -0.49167 0.07108 0.00000 -0.23979
5 4PY 0.00000 -0.10221 -0.02124 0.00000 -0.09967
6 4PZ -0.41667 0.00000 0.00000 -0.00041 0.00000
7 5PX 0.00000 0.41538 -0.14216 0.00000 0.49547
8 5PY 0.00000 0.04241 0.01499 0.00000 0.83159
9 5PZ 0.30198 0.00000 0.00000 0.01644 0.00000
10 6D 0 0.00000 0.02795 0.00755 0.00000 -0.04157
11 6D+1 0.00468 0.00000 0.00000 0.01629 0.00000
12 6D-1 -0.06188 0.00000 0.00000 -0.00108 0.00000
13 6D+2 0.00000 -0.05756 0.00795 0.00000 -0.01180
14 6D-2 0.00000 -0.02666 -0.00702 0.00000 0.02371
15 2 H 1S 0.00000 -0.26508 -0.01849 0.00000 0.43253
16 2S 0.00000 0.58912 -0.08102 0.00000 -0.52999
17 3PX 0.00000 0.27946 -0.06478 0.00000 -0.02959
18 3PY 0.00000 0.08493 0.06840 0.00000 -0.15948
19 3PZ -0.06120 0.00000 0.00000 -0.04069 0.00000
20 3 Cl 1S 0.00000 0.01442 -0.00618 0.00000 -0.03827
21 2S 0.00000 0.03623 -0.01450 0.00000 -0.15833
22 3S 0.00000 0.23535 -0.09927 0.00000 -0.71052
23 4S 0.00000 -0.28612 0.11345 0.00000 1.23299
24 5PX 0.00000 0.03630 -0.00207 0.00000 -0.01836
25 5PY 0.00000 0.01172 0.00531 0.00000 0.01140
26 5PZ 0.03499 0.00000 0.00000 0.00093 0.00000
27 6PX 0.00000 -0.14391 0.00959 0.00000 0.09044
28 6PY 0.00000 -0.03685 -0.02375 0.00000 -0.06769
29 6PZ -0.13515 0.00000 0.00000 -0.00478 0.00000
30 7PX 0.00000 0.12286 -0.00091 0.00000 -0.23434
31 7PY 0.00000 0.02037 0.03173 0.00000 0.66368
32 7PZ 0.07967 0.00000 0.00000 0.00576 0.00000
33 8D 0 0.00000 -0.01826 0.86968 0.00000 -0.38840
34 8D+1 -0.01727 0.00000 0.00000 0.99834 0.00000
35 8D-1 0.87815 0.00000 0.00000 0.01205 0.00000
36 8D+2 0.00000 -0.16913 -0.47104 0.00000 -0.71529
37 8D-2 0.00000 0.71361 -0.00098 0.00000 -0.25687
26 27 28 29 30
V V V V V
Eigenvalues -- 1.24542 1.31557 1.33211 1.54188 1.63721
1 1 O 1S 0.00000 0.00292 0.00310 0.00000 0.00442
2 2S 0.00000 0.15179 -0.12933 0.00000 0.35851
3 3S 0.00000 -0.50464 0.17991 0.00000 -0.81440
4 4PX 0.00000 -0.41167 -0.33244 0.00000 -0.06915
5 4PY 0.00000 0.56998 -0.73952 0.00000 0.11375
6 4PZ -0.85473 0.00000 0.00000 0.13219 0.00000
7 5PX 0.00000 1.30962 0.74494 0.00000 0.44770
8 5PY 0.00000 -1.10858 0.51941 0.00000 -0.54753
9 5PZ 1.00472 0.00000 0.00000 -0.63395 0.00000
10 6D 0 0.00000 0.00526 -0.03026 0.00000 -0.00453
11 6D+1 -0.01354 0.00000 0.00000 -0.15136 0.00000
12 6D-1 0.06146 0.00000 0.00000 0.00114 0.00000
13 6D+2 0.00000 0.04184 0.00949 0.00000 -0.01924
14 6D-2 0.00000 0.05117 0.02606 0.00000 -0.11974
15 2 H 1S 0.00000 0.65368 0.41380 0.00000 0.39984
16 2S 0.00000 0.70452 -0.03924 0.00000 0.13235
17 3PX 0.00000 0.28508 0.07602 0.00000 0.37852
18 3PY 0.00000 -0.30200 0.03817 0.00000 0.88617
19 3PZ 0.19108 0.00000 0.00000 1.00055 0.00000
20 3 Cl 1S 0.00000 0.03217 0.02919 0.00000 -0.01879
21 2S 0.00000 0.13314 0.07701 0.00000 -0.05210
22 3S 0.00000 0.59370 0.48852 0.00000 -0.31777
23 4S 0.00000 -1.13733 -0.41301 0.00000 0.25473
24 5PX 0.00000 0.01962 -0.01140 0.00000 -0.01782
25 5PY 0.00000 -0.01933 -0.06783 0.00000 0.04520
26 5PZ -0.02614 0.00000 0.00000 -0.00296 0.00000
27 6PX 0.00000 -0.07315 0.06529 0.00000 0.10551
28 6PY 0.00000 0.05860 0.35936 0.00000 -0.23771
29 6PZ 0.13216 0.00000 0.00000 -0.00215 0.00000
30 7PX 0.00000 -0.05835 -0.21614 0.00000 -0.25057
31 7PY 0.00000 -0.60443 -0.37736 0.00000 0.24386
32 7PZ -0.33712 0.00000 0.00000 0.12293 0.00000
33 8D 0 0.00000 0.17064 0.23982 0.00000 -0.07919
34 8D+1 0.01468 0.00000 0.00000 0.05104 0.00000
35 8D-1 -0.43711 0.00000 0.00000 0.20850 0.00000
36 8D+2 0.00000 0.07696 0.37730 0.00000 -0.06338
37 8D-2 0.00000 -0.30271 -0.30934 0.00000 -0.32339
31 32 33 34 35
V V V V V
Eigenvalues -- 2.02187 2.38979 2.95231 3.21758 3.24223
1 1 O 1S -0.00789 0.03570 0.00000 -0.01492 0.00000
2 2S -1.64286 -0.50879 0.00000 -0.41656 0.00000
3 3S 2.83234 -0.46478 0.00000 0.80431 0.00000
4 4PX -0.10599 0.73901 0.00000 0.00796 0.00000
5 4PY 0.26677 -0.15958 0.00000 0.13431 0.00000
6 4PZ 0.00000 0.00000 0.05428 0.00000 0.01747
7 5PX -0.44167 0.09884 0.00000 -0.16538 0.00000
8 5PY -1.03301 -0.05388 0.00000 -0.65878 0.00000
9 5PZ 0.00000 0.00000 -0.10087 0.00000 -0.22500
10 6D 0 0.23817 -0.09373 0.00000 -0.65637 0.00000
11 6D+1 0.00000 0.00000 0.17279 0.00000 1.03461
12 6D-1 0.00000 0.00000 0.98847 0.00000 -0.18649
13 6D+2 0.07160 0.11219 0.00000 -0.13401 0.00000
14 6D-2 -0.03779 -0.06730 0.00000 0.77090 0.00000
15 2 H 1S -0.62534 0.46024 0.00000 -0.18900 0.00000
16 2S -0.19167 0.36241 0.00000 0.07265 0.00000
17 3PX -0.16991 1.24280 0.00000 0.06143 0.00000
18 3PY 0.35372 -0.31512 0.00000 0.43147 0.00000
19 3PZ 0.00000 0.00000 0.00804 0.00000 0.54221
20 3 Cl 1S 0.01334 0.00811 0.00000 -0.00118 0.00000
21 2S 0.15686 0.02540 0.00000 0.07068 0.00000
22 3S 0.38355 0.14124 0.00000 0.08319 0.00000
23 4S -1.20644 -0.18798 0.00000 -0.52568 0.00000
24 5PX -0.01243 0.00347 0.00000 -0.00938 0.00000
25 5PY 0.05883 -0.01692 0.00000 0.06246 0.00000
26 5PZ 0.00000 0.00000 -0.00422 0.00000 -0.00104
27 6PX 0.05782 -0.02288 0.00000 0.02535 0.00000
28 6PY -0.25623 0.08073 0.00000 -0.25326 0.00000
29 6PZ 0.00000 0.00000 -0.01056 0.00000 0.00510
30 7PX -0.04044 0.06272 0.00000 0.03787 0.00000
31 7PY -0.75204 -0.11032 0.00000 -0.27845 0.00000
32 7PZ 0.00000 0.00000 0.10671 0.00000 0.02012
33 8D 0 0.20807 0.01570 0.00000 0.15199 0.00000
34 8D+1 0.00000 0.00000 -0.00471 0.00000 -0.01851
35 8D-1 0.00000 0.00000 0.18839 0.00000 0.01264
36 8D+2 0.44652 -0.03764 0.00000 0.26478 0.00000
37 8D-2 0.02126 0.02804 0.00000 0.11752 0.00000
36 37
V V
Eigenvalues -- 3.27467 3.97949
1 1 O 1S -0.01723 0.04250
2 2S -0.39857 0.12175
3 3S 0.86777 -1.49331
4 4PX -0.07302 0.38823
5 4PY 0.10522 -0.07809
6 4PZ 0.00000 0.00000
7 5PX -0.04012 1.06702
8 5PY -0.35798 -0.26623
9 5PZ 0.00000 0.00000
10 6D 0 -0.54562 0.63866
11 6D+1 0.00000 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 -0.63003 -1.00575
14 6D-2 -0.63272 0.41253
15 2 H 1S -0.20616 1.62757
16 2S 0.04759 0.31296
17 3PX -0.16543 1.07202
18 3PY -0.28508 -0.24531
19 3PZ 0.00000 0.00000
20 3 Cl 1S 0.00298 0.00287
21 2S 0.09275 0.01819
22 3S 0.17335 0.06824
23 4S -0.57023 -0.10178
24 5PX 0.00726 0.00628
25 5PY 0.06090 0.00314
26 5PZ 0.00000 0.00000
27 6PX -0.02155 -0.03164
28 6PY -0.19953 0.01927
29 6PZ 0.00000 0.00000
30 7PX 0.00456 -0.05530
31 7PY -0.33353 -0.04931
32 7PZ 0.00000 0.00000
33 8D 0 0.19337 0.02841
34 8D+1 0.00000 0.00000
35 8D-1 0.00000 0.00000
36 8D+2 0.31511 0.02763
37 8D-2 -0.06704 -0.06732
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04441
2 2S -0.09237 0.23202
3 3S -0.12313 0.25708 0.30919
4 4PX -0.01950 0.04183 0.12654 0.29907
5 4PY -0.01387 0.03702 0.03546 0.02216 0.20593
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX -0.01999 0.04679 0.09636 0.17336 0.03836
8 5PY -0.00650 0.02340 0.02574 0.03238 0.14637
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00052 -0.00039 0.00115 0.00643 0.00660
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 0.00101 -0.00092 -0.00412 -0.01009 0.01016
14 6D-2 0.00085 -0.00227 -0.00321 -0.00427 -0.00560
15 2 H 1S -0.02311 0.04986 -0.00686 -0.20787 0.04322
16 2S 0.00198 -0.00275 -0.01326 -0.03157 0.02148
17 3PX -0.00750 0.01481 0.00892 -0.02314 0.00947
18 3PY 0.00041 -0.00046 0.00234 0.01165 0.00567
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 Cl 1S 0.00057 -0.00167 -0.00441 -0.00021 -0.00410
21 2S -0.00226 0.00596 0.01582 0.00011 0.01205
22 3S 0.00445 -0.01218 -0.03055 -0.00263 -0.02672
23 4S 0.01188 -0.02284 -0.04401 0.00478 0.01968
24 5PX -0.00100 0.00171 0.00769 0.01074 0.00169
25 5PY 0.00528 -0.00784 -0.01327 0.00393 0.08067
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PX 0.00287 -0.00503 -0.02132 -0.03025 -0.00541
28 6PY -0.00982 0.01322 0.02489 -0.01025 -0.19013
29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PX 0.00299 -0.00556 -0.02035 -0.03162 -0.00187
31 7PY 0.00160 -0.00575 -0.00032 -0.00570 -0.09436
32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D 0 0.00235 -0.00463 -0.00582 0.00027 0.01613
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D+2 0.00428 -0.00858 -0.01135 -0.00209 0.02714
37 8D-2 -0.00131 0.00303 0.00799 0.01811 0.00435
6 7 8 9 10
6 4PZ 0.42840
7 5PX 0.00000 0.10568
8 5PY 0.00000 0.03649 0.10594
9 5PZ 0.32149 0.00000 0.00000 0.24237
10 6D 0 0.00000 0.00432 0.00499 0.00000 0.00036
11 6D+1 -0.01006 0.00000 0.00000 -0.00754 0.00000
12 6D-1 -0.00783 0.00000 0.00000 -0.00554 0.00000
13 6D+2 0.00000 -0.00462 0.00647 0.00000 0.00014
14 6D-2 0.00000 -0.00297 -0.00409 0.00000 -0.00024
15 2 H 1S 0.00000 -0.10786 0.01710 0.00000 -0.00346
16 2S 0.00000 -0.01590 0.01353 0.00000 0.00002
17 3PX 0.00000 -0.01064 0.00502 0.00000 -0.00033
18 3PY 0.00000 0.00697 0.00470 0.00000 0.00042
19 3PZ 0.01997 0.00000 0.00000 0.01502 0.00000
20 3 Cl 1S 0.00000 -0.00087 -0.00054 0.00000 -0.00045
21 2S 0.00000 0.00249 -0.00018 0.00000 0.00157
22 3S 0.00000 -0.00545 -0.00453 0.00000 -0.00228
23 4S 0.00000 0.00356 0.03094 0.00000 -0.00072
24 5PX 0.00000 0.01210 0.00357 0.00000 0.00044
25 5PY 0.00000 0.01057 0.05915 0.00000 0.00250
26 5PZ 0.01472 0.00000 0.00000 0.01982 0.00000
27 6PX 0.00000 -0.03244 -0.00992 0.00000 -0.00119
28 6PY 0.00000 -0.02587 -0.13902 0.00000 -0.00603
29 6PZ -0.04228 0.00000 0.00000 -0.05392 0.00000
30 7PX 0.00000 -0.02906 -0.00635 0.00000 -0.00098
31 7PY 0.00000 -0.01400 -0.06910 0.00000 -0.00282
32 7PZ -0.04667 0.00000 0.00000 -0.05125 0.00000
33 8D 0 0.00000 0.00149 0.01163 0.00000 0.00055
34 8D+1 -0.00049 0.00000 0.00000 -0.00026 0.00000
35 8D-1 0.02654 0.00000 0.00000 0.01983 0.00000
36 8D+2 0.00000 0.00116 0.01954 0.00000 0.00088
37 8D-2 0.00000 0.01072 0.00401 0.00000 0.00048
11 12 13 14 15
11 6D+1 0.00024
12 6D-1 0.00019 0.00024
13 6D+2 0.00000 0.00000 0.00096
14 6D-2 0.00000 0.00000 -0.00014 0.00031
15 2 H 1S 0.00000 0.00000 0.00974 0.00100 0.18343
16 2S 0.00000 0.00000 0.00232 -0.00035 0.02842
17 3PX 0.00000 0.00000 0.00128 0.00000 0.02435
18 3PY 0.00000 0.00000 -0.00012 -0.00035 -0.00749
19 3PZ -0.00047 -0.00036 0.00000 0.00000 0.00000
20 3 Cl 1S 0.00000 0.00000 -0.00070 0.00013 -0.00133
21 2S 0.00000 0.00000 0.00245 -0.00044 0.00479
22 3S 0.00000 0.00000 -0.00391 0.00074 -0.00753
23 4S 0.00000 0.00000 -0.00195 -0.00018 -0.00612
24 5PX 0.00000 0.00000 -0.00056 0.00264 -0.01252
25 5PY 0.00000 0.00000 0.00388 -0.00204 0.01359
26 5PZ -0.00031 0.00239 0.00000 0.00000 0.00000
27 6PX 0.00000 0.00000 0.00141 -0.00652 0.03312
28 6PY 0.00000 0.00000 -0.00942 0.00483 -0.03276
29 6PZ 0.00090 -0.00584 0.00000 0.00000 0.00000
30 7PX 0.00000 0.00000 0.00151 -0.00475 0.03139
31 7PY 0.00000 0.00000 -0.00451 0.00255 -0.01987
32 7PZ 0.00103 -0.00398 0.00000 0.00000 0.00000
33 8D 0 0.00000 0.00000 0.00088 -0.00042 0.00219
34 8D+1 0.00001 0.00004 0.00000 0.00000 0.00000
35 8D-1 -0.00062 -0.00051 0.00000 0.00000 0.00000
36 8D+2 0.00000 0.00000 0.00156 -0.00062 0.00525
37 8D-2 0.00000 0.00000 -0.00044 -0.00041 -0.01159
16 17 18 19 20
16 2S 0.00653
17 3PX 0.00356 0.00360
18 3PY -0.00051 -0.00086 0.00065
19 3PZ 0.00000 0.00000 0.00000 0.00093
20 3 Cl 1S -0.00006 -0.00030 0.00011 0.00000 1.08793
21 2S 0.00033 0.00110 -0.00056 0.00000 -0.31993
22 3S 0.00158 -0.00152 -0.00001 0.00000 0.03409
23 4S 0.00627 -0.00095 0.00152 0.00000 0.04957
24 5PX -0.00570 -0.00040 -0.00147 0.00000 -0.00022
25 5PY 0.00962 0.00257 0.00238 0.00000 0.00274
26 5PZ 0.00000 0.00000 0.00000 0.00093 0.00000
27 6PX 0.01485 0.00124 0.00320 0.00000 0.00061
28 6PY -0.02239 -0.00625 -0.00558 0.00000 -0.00662
29 6PZ 0.00000 0.00000 0.00000 -0.00257 0.00000
30 7PX 0.01227 0.00172 0.00208 0.00000 0.00026
31 7PY -0.01121 -0.00395 -0.00271 0.00000 -0.00406
32 7PZ 0.00000 0.00000 0.00000 -0.00262 0.00000
33 8D 0 0.00201 0.00032 0.00051 0.00000 0.00003
34 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
35 8D-1 0.00000 0.00000 0.00000 0.00123 0.00000
36 8D+2 0.00358 0.00072 0.00073 0.00000 0.00024
37 8D-2 -0.00144 -0.00125 0.00082 0.00000 -0.00013
21 22 23 24 25
21 2S 1.16608
22 3S -0.11870 0.26284
23 4S -0.18119 0.28638 0.32853
24 5PX -0.00040 -0.00331 0.00451 1.07355
25 5PY -0.01071 0.01615 0.03781 0.00061 1.03438
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PX 0.00078 0.00847 -0.01114 -0.18123 -0.00186
28 6PY 0.02650 -0.03731 -0.09145 -0.00184 -0.08238
29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PX 0.00130 0.00551 -0.00855 -0.13250 -0.00027
31 7PY 0.01563 -0.02583 -0.05218 0.00169 -0.04140
32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D 0 -0.00029 -0.00004 0.00436 -0.00071 0.00704
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D+2 -0.00123 0.00106 0.00879 0.00031 0.01205
37 8D-2 0.00041 -0.00090 -0.00002 -0.00090 0.00135
26 27 28 29 30
26 5PZ 1.07399
27 6PX 0.00000 0.44500
28 6PY 0.00000 0.00537 0.19976
29 6PZ -0.18267 0.00000 0.00000 0.44936
30 7PX 0.00000 0.32923 0.00159 0.00000 0.24392
31 7PY 0.00000 -0.00377 0.09830 0.00000 -0.00387
32 7PZ -0.13256 0.00000 0.00000 0.33015 0.00000
33 8D 0 0.00000 0.00171 -0.01689 0.00000 0.00151
34 8D+1 0.00088 0.00000 0.00000 -0.00220 0.00000
35 8D-1 0.00054 0.00000 0.00000 -0.00088 0.00000
36 8D+2 0.00000 -0.00089 -0.02890 0.00000 -0.00017
37 8D-2 0.00000 0.00278 -0.00329 0.00000 0.00153
31 32 33 34 35
31 7PY 0.04937
32 7PZ 0.00000 0.24314
33 8D 0 -0.00805 0.00000 0.00154
34 8D+1 0.00000 -0.00159 0.00000 0.00001
35 8D-1 0.00000 -0.00162 0.00000 -0.00004 0.00165
36 8D+2 -0.01373 0.00000 0.00260 0.00000 0.00000
37 8D-2 -0.00173 0.00000 0.00027 0.00000 0.00000
36 37
36 8D+2 0.00448
37 8D-2 0.00026 0.00119
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04441
2 2S -0.09237 0.23202
3 3S -0.12313 0.25708 0.30919
4 4PX -0.01950 0.04183 0.12654 0.29907
5 4PY -0.01387 0.03702 0.03546 0.02216 0.20593
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX -0.01999 0.04679 0.09636 0.17336 0.03836
8 5PY -0.00650 0.02340 0.02574 0.03238 0.14637
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00052 -0.00039 0.00115 0.00643 0.00660
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 0.00101 -0.00092 -0.00412 -0.01009 0.01016
14 6D-2 0.00085 -0.00227 -0.00321 -0.00427 -0.00560
15 2 H 1S -0.02311 0.04986 -0.00686 -0.20787 0.04322
16 2S 0.00198 -0.00275 -0.01326 -0.03157 0.02148
17 3PX -0.00750 0.01481 0.00892 -0.02314 0.00947
18 3PY 0.00041 -0.00046 0.00234 0.01165 0.00567
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 Cl 1S 0.00057 -0.00167 -0.00441 -0.00021 -0.00410
21 2S -0.00226 0.00596 0.01582 0.00011 0.01205
22 3S 0.00445 -0.01218 -0.03055 -0.00263 -0.02672
23 4S 0.01188 -0.02284 -0.04401 0.00478 0.01968
24 5PX -0.00100 0.00171 0.00769 0.01074 0.00169
25 5PY 0.00528 -0.00784 -0.01327 0.00393 0.08067
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PX 0.00287 -0.00503 -0.02132 -0.03025 -0.00541
28 6PY -0.00982 0.01322 0.02489 -0.01025 -0.19013
29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PX 0.00299 -0.00556 -0.02035 -0.03162 -0.00187
31 7PY 0.00160 -0.00575 -0.00032 -0.00570 -0.09436
32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D 0 0.00235 -0.00463 -0.00582 0.00027 0.01613
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D+2 0.00428 -0.00858 -0.01135 -0.00209 0.02714
37 8D-2 -0.00131 0.00303 0.00799 0.01811 0.00435
6 7 8 9 10
6 4PZ 0.42840
7 5PX 0.00000 0.10568
8 5PY 0.00000 0.03649 0.10594
9 5PZ 0.32149 0.00000 0.00000 0.24237
10 6D 0 0.00000 0.00432 0.00499 0.00000 0.00036
11 6D+1 -0.01006 0.00000 0.00000 -0.00754 0.00000
12 6D-1 -0.00783 0.00000 0.00000 -0.00554 0.00000
13 6D+2 0.00000 -0.00462 0.00647 0.00000 0.00014
14 6D-2 0.00000 -0.00297 -0.00409 0.00000 -0.00024
15 2 H 1S 0.00000 -0.10786 0.01710 0.00000 -0.00346
16 2S 0.00000 -0.01590 0.01353 0.00000 0.00002
17 3PX 0.00000 -0.01064 0.00502 0.00000 -0.00033
18 3PY 0.00000 0.00697 0.00470 0.00000 0.00042
19 3PZ 0.01997 0.00000 0.00000 0.01502 0.00000
20 3 Cl 1S 0.00000 -0.00087 -0.00054 0.00000 -0.00045
21 2S 0.00000 0.00249 -0.00018 0.00000 0.00157
22 3S 0.00000 -0.00545 -0.00453 0.00000 -0.00228
23 4S 0.00000 0.00356 0.03094 0.00000 -0.00072
24 5PX 0.00000 0.01210 0.00357 0.00000 0.00044
25 5PY 0.00000 0.01057 0.05915 0.00000 0.00250
26 5PZ 0.01472 0.00000 0.00000 0.01982 0.00000
27 6PX 0.00000 -0.03244 -0.00992 0.00000 -0.00119
28 6PY 0.00000 -0.02587 -0.13902 0.00000 -0.00603
29 6PZ -0.04228 0.00000 0.00000 -0.05392 0.00000
30 7PX 0.00000 -0.02906 -0.00635 0.00000 -0.00098
31 7PY 0.00000 -0.01400 -0.06910 0.00000 -0.00282
32 7PZ -0.04667 0.00000 0.00000 -0.05125 0.00000
33 8D 0 0.00000 0.00149 0.01163 0.00000 0.00055
34 8D+1 -0.00049 0.00000 0.00000 -0.00026 0.00000
35 8D-1 0.02654 0.00000 0.00000 0.01983 0.00000
36 8D+2 0.00000 0.00116 0.01954 0.00000 0.00088
37 8D-2 0.00000 0.01072 0.00401 0.00000 0.00048
11 12 13 14 15
11 6D+1 0.00024
12 6D-1 0.00019 0.00024
13 6D+2 0.00000 0.00000 0.00096
14 6D-2 0.00000 0.00000 -0.00014 0.00031
15 2 H 1S 0.00000 0.00000 0.00974 0.00100 0.18343
16 2S 0.00000 0.00000 0.00232 -0.00035 0.02842
17 3PX 0.00000 0.00000 0.00128 0.00000 0.02435
18 3PY 0.00000 0.00000 -0.00012 -0.00035 -0.00749
19 3PZ -0.00047 -0.00036 0.00000 0.00000 0.00000
20 3 Cl 1S 0.00000 0.00000 -0.00070 0.00013 -0.00133
21 2S 0.00000 0.00000 0.00245 -0.00044 0.00479
22 3S 0.00000 0.00000 -0.00391 0.00074 -0.00753
23 4S 0.00000 0.00000 -0.00195 -0.00018 -0.00612
24 5PX 0.00000 0.00000 -0.00056 0.00264 -0.01252
25 5PY 0.00000 0.00000 0.00388 -0.00204 0.01359
26 5PZ -0.00031 0.00239 0.00000 0.00000 0.00000
27 6PX 0.00000 0.00000 0.00141 -0.00652 0.03312
28 6PY 0.00000 0.00000 -0.00942 0.00483 -0.03276
29 6PZ 0.00090 -0.00584 0.00000 0.00000 0.00000
30 7PX 0.00000 0.00000 0.00151 -0.00475 0.03139
31 7PY 0.00000 0.00000 -0.00451 0.00255 -0.01987
32 7PZ 0.00103 -0.00398 0.00000 0.00000 0.00000
33 8D 0 0.00000 0.00000 0.00088 -0.00042 0.00219
34 8D+1 0.00001 0.00004 0.00000 0.00000 0.00000
35 8D-1 -0.00062 -0.00051 0.00000 0.00000 0.00000
36 8D+2 0.00000 0.00000 0.00156 -0.00062 0.00525
37 8D-2 0.00000 0.00000 -0.00044 -0.00041 -0.01159
16 17 18 19 20
16 2S 0.00653
17 3PX 0.00356 0.00360
18 3PY -0.00051 -0.00086 0.00065
19 3PZ 0.00000 0.00000 0.00000 0.00093
20 3 Cl 1S -0.00006 -0.00030 0.00011 0.00000 1.08793
21 2S 0.00033 0.00110 -0.00056 0.00000 -0.31993
22 3S 0.00158 -0.00152 -0.00001 0.00000 0.03409
23 4S 0.00627 -0.00095 0.00152 0.00000 0.04957
24 5PX -0.00570 -0.00040 -0.00147 0.00000 -0.00022
25 5PY 0.00962 0.00257 0.00238 0.00000 0.00274
26 5PZ 0.00000 0.00000 0.00000 0.00093 0.00000
27 6PX 0.01485 0.00124 0.00320 0.00000 0.00061
28 6PY -0.02239 -0.00625 -0.00558 0.00000 -0.00662
29 6PZ 0.00000 0.00000 0.00000 -0.00257 0.00000
30 7PX 0.01227 0.00172 0.00208 0.00000 0.00026
31 7PY -0.01121 -0.00395 -0.00271 0.00000 -0.00406
32 7PZ 0.00000 0.00000 0.00000 -0.00262 0.00000
33 8D 0 0.00201 0.00032 0.00051 0.00000 0.00003
34 8D+1 0.00000 0.00000 0.00000 -0.00002 0.00000
35 8D-1 0.00000 0.00000 0.00000 0.00123 0.00000
36 8D+2 0.00358 0.00072 0.00073 0.00000 0.00024
37 8D-2 -0.00144 -0.00125 0.00082 0.00000 -0.00013
21 22 23 24 25
21 2S 1.16608
22 3S -0.11870 0.26284
23 4S -0.18119 0.28638 0.32853
24 5PX -0.00040 -0.00331 0.00451 1.07355
25 5PY -0.01071 0.01615 0.03781 0.00061 1.03438
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PX 0.00078 0.00847 -0.01114 -0.18123 -0.00186
28 6PY 0.02650 -0.03731 -0.09145 -0.00184 -0.08238
29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PX 0.00130 0.00551 -0.00855 -0.13250 -0.00027
31 7PY 0.01563 -0.02583 -0.05218 0.00169 -0.04140
32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D 0 -0.00029 -0.00004 0.00436 -0.00071 0.00704
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D+2 -0.00123 0.00106 0.00879 0.00031 0.01205
37 8D-2 0.00041 -0.00090 -0.00002 -0.00090 0.00135
26 27 28 29 30
26 5PZ 1.07399
27 6PX 0.00000 0.44500
28 6PY 0.00000 0.00537 0.19976
29 6PZ -0.18267 0.00000 0.00000 0.44936
30 7PX 0.00000 0.32923 0.00159 0.00000 0.24392
31 7PY 0.00000 -0.00377 0.09830 0.00000 -0.00387
32 7PZ -0.13256 0.00000 0.00000 0.33015 0.00000
33 8D 0 0.00000 0.00171 -0.01689 0.00000 0.00151
34 8D+1 0.00088 0.00000 0.00000 -0.00220 0.00000
35 8D-1 0.00054 0.00000 0.00000 -0.00088 0.00000
36 8D+2 0.00000 -0.00089 -0.02890 0.00000 -0.00017
37 8D-2 0.00000 0.00278 -0.00329 0.00000 0.00153
31 32 33 34 35
31 7PY 0.04937
32 7PZ 0.00000 0.24314
33 8D 0 -0.00805 0.00000 0.00154
34 8D+1 0.00000 -0.00159 0.00000 0.00001
35 8D-1 0.00000 -0.00162 0.00000 -0.00004 0.00165
36 8D+2 -0.01373 0.00000 0.00260 0.00000 0.00000
37 8D-2 -0.00173 0.00000 0.00027 0.00000 0.00000
36 37
36 8D+2 0.00448
37 8D-2 0.00026 0.00119
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.08882
2 2S -0.04160 0.46403
3 3S -0.04527 0.40733 0.61837
4 4PX 0.00000 0.00000 0.00000 0.59813
5 4PY 0.00000 0.00000 0.00000 0.00000 0.41187
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.17380 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.14675
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00223 0.02910 -0.00673 0.11254 0.00517
16 2S 0.00025 -0.00194 -0.01708 0.00656 0.00099
17 3PX -0.00148 0.01282 0.00679 0.01634 0.00227
18 3PY -0.00002 0.00009 -0.00039 0.00280 0.00185
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 3 Cl 1S 0.00000 0.00000 -0.00003 0.00000 0.00000
21 2S 0.00000 0.00000 0.00074 0.00000 -0.00002
22 3S 0.00002 -0.00077 -0.00863 0.00000 0.00262
23 4S 0.00045 -0.00554 -0.02481 0.00000 -0.00373
24 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
25 5PY 0.00000 -0.00002 -0.00048 0.00000 -0.00037
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PX 0.00000 0.00000 0.00000 -0.00092 0.00000
28 6PY -0.00011 0.00189 0.00989 0.00000 0.03792
29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PX 0.00000 0.00000 0.00000 -0.00459 0.00000
31 7PY 0.00018 -0.00358 -0.00034 0.00000 0.02671
32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D 0 -0.00003 0.00053 0.00107 0.00000 0.00244
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D+2 -0.00008 0.00169 0.00360 0.00000 0.00713
37 8D-2 0.00000 0.00000 0.00000 0.00156 0.00000
6 7 8 9 10
6 4PZ 0.85680
7 5PX 0.00000 0.21136
8 5PY 0.00000 0.00000 0.21188
9 5PZ 0.32231 0.00000 0.00000 0.48474
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00071
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.13081 0.00458 0.00000 0.00079
16 2S 0.00000 0.01223 0.00230 0.00000 0.00000
17 3PX 0.00000 0.00225 0.00109 0.00000 0.00006
18 3PY 0.00000 0.00152 0.00340 0.00000 0.00002
19 3PZ 0.00757 0.00000 0.00000 0.01159 0.00000
20 3 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000
21 2S 0.00000 0.00000 0.00003 0.00000 0.00000
22 3S 0.00000 0.00000 0.00300 0.00000 0.00015
23 4S 0.00000 0.00000 -0.02589 0.00000 0.00004
24 5PX 0.00000 0.00028 0.00000 0.00000 0.00000
25 5PY 0.00000 0.00000 -0.00580 0.00000 -0.00001
26 5PZ 0.00001 0.00000 0.00000 0.00046 0.00000
27 6PX 0.00000 -0.00792 0.00000 0.00000 0.00000
28 6PY 0.00000 0.00000 0.09623 0.00000 0.00070
29 6PZ -0.00129 0.00000 0.00000 -0.01316 0.00000
30 7PX 0.00000 -0.01843 0.00000 0.00000 0.00000
31 7PY 0.00000 0.00000 0.04923 0.00000 0.00010
32 7PZ -0.00677 0.00000 0.00000 -0.03250 0.00000
33 8D 0 0.00000 0.00000 0.00237 0.00000 0.00006
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D-1 0.00228 0.00000 0.00000 0.00727 0.00000
36 8D+2 0.00000 0.00000 0.00691 0.00000 0.00012
37 8D-2 0.00000 0.00393 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00047
12 6D-1 0.00000 0.00048
13 6D+2 0.00000 0.00000 0.00192
14 6D-2 0.00000 0.00000 0.00000 0.00063
15 2 H 1S 0.00000 0.00000 0.00349 -0.00017 0.36687
16 2S 0.00000 0.00000 0.00009 0.00001 0.03892
17 3PX 0.00000 0.00000 0.00028 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00004 0.00018 0.00000
19 3PZ 0.00029 -0.00005 0.00000 0.00000 0.00000
20 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
21 2S 0.00000 0.00000 -0.00001 0.00000 0.00001
22 3S 0.00000 0.00000 0.00043 0.00000 -0.00028
23 4S 0.00000 0.00000 0.00019 0.00000 -0.00104
24 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
25 5PY 0.00000 0.00000 -0.00003 0.00000 0.00003
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PX 0.00000 0.00000 0.00000 0.00045 -0.00112
28 6PY 0.00000 0.00000 0.00189 0.00000 -0.00224
29 6PZ 0.00000 0.00041 0.00000 0.00000 0.00000
30 7PX 0.00000 0.00000 0.00000 0.00062 -0.00715
31 7PY 0.00000 0.00000 0.00029 0.00000 -0.00917
32 7PZ 0.00000 0.00052 0.00000 0.00000 0.00000
33 8D 0 0.00000 0.00000 0.00012 0.00000 -0.00011
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D-1 0.00000 0.00010 0.00000 0.00000 0.00000
36 8D+2 0.00000 0.00000 0.00040 0.00000 -0.00029
37 8D-2 0.00000 0.00000 0.00000 0.00008 0.00083
16 17 18 19 20
16 2S 0.01305
17 3PX 0.00000 0.00719
18 3PY 0.00000 0.00000 0.00130
19 3PZ 0.00000 0.00000 0.00000 0.00186
20 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17585
21 2S 0.00002 0.00000 0.00000 0.00000 -0.17676
22 3S 0.00047 -0.00003 0.00000 0.00000 -0.00358
23 4S 0.00356 -0.00007 -0.00024 0.00000 0.00459
24 5PX 0.00007 0.00000 0.00000 0.00000 0.00000
25 5PY 0.00024 0.00000 0.00000 0.00000 0.00000
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PX -0.00182 -0.00001 0.00015 0.00000 0.00000
28 6PY -0.00555 -0.00028 0.00045 0.00000 0.00000
29 6PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
30 7PX -0.00480 0.00003 0.00043 0.00000 0.00000
31 7PY -0.00889 -0.00082 0.00081 0.00000 0.00000
32 7PZ 0.00000 0.00000 0.00000 -0.00032 0.00000
33 8D 0 -0.00016 -0.00001 0.00004 0.00000 0.00000
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D-1 0.00000 0.00000 0.00000 0.00004 0.00000
36 8D+2 -0.00030 -0.00004 0.00005 0.00000 0.00000
37 8D-2 0.00016 0.00004 0.00009 0.00000 0.00000
21 22 23 24 25
21 2S 2.33217
22 3S -0.03929 0.52569
23 4S -0.11146 0.48316 0.65705
24 5PX 0.00000 0.00000 0.00000 2.14709
25 5PY 0.00000 0.00000 0.00000 0.00000 2.06876
26 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
27 6PX 0.00000 0.00000 0.00000 -0.12331 0.00000
28 6PY 0.00000 0.00000 0.00000 0.00000 -0.05605
29 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 7PX 0.00000 0.00000 0.00000 -0.02373 0.00000
31 7PY 0.00000 0.00000 0.00000 0.00000 -0.00741
32 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 5PZ 2.14799
27 6PX 0.00000 0.89001
28 6PY 0.00000 0.00000 0.39952
29 6PZ -0.12429 0.00000 0.00000 0.89872
30 7PX 0.00000 0.40784 0.00000 0.00000 0.48784
31 7PY 0.00000 0.00000 0.12177 0.00000 0.00000
32 7PZ -0.02374 0.00000 0.00000 0.40897 0.00000
33 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 7PY 0.09874
32 7PZ 0.00000 0.48628
33 8D 0 0.00000 0.00000 0.00307
34 8D+1 0.00000 0.00000 0.00000 0.00002
35 8D-1 0.00000 0.00000 0.00000 0.00000 0.00330
36 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37
36 8D+2 0.00895
37 8D-2 0.00000 0.00238
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99890 0.99945 0.99945 0.00000
2 2S 0.86405 0.43202 0.43202 0.00000
3 3S 0.94405 0.47203 0.47203 0.00000
4 4PX 0.90622 0.45311 0.45311 0.00000
5 4PY 0.64160 0.32080 0.32080 0.00000
6 4PZ 1.18090 0.59045 0.59045 0.00000
7 5PX 0.50983 0.25491 0.25491 0.00000
8 5PY 0.49610 0.24805 0.24805 0.00000
9 5PZ 0.78072 0.39036 0.39036 0.00000
10 6D 0 0.00272 0.00136 0.00136 0.00000
11 6D+1 0.00076 0.00038 0.00038 0.00000
12 6D-1 0.00146 0.00073 0.00073 0.00000
13 6D+2 0.00910 0.00455 0.00455 0.00000
14 6D-2 0.00180 0.00090 0.00090 0.00000
15 2 H 1S 0.66263 0.33132 0.33132 0.00000
16 2S 0.03837 0.01919 0.01919 0.00000
17 3PX 0.04642 0.02321 0.02321 0.00000
18 3PY 0.01255 0.00627 0.00627 0.00000
19 3PZ 0.02095 0.01048 0.01048 0.00000
20 3 Cl 1S 2.00009 1.00005 1.00005 0.00000
21 2S 2.00543 1.00271 1.00271 0.00000
22 3S 0.96295 0.48147 0.48147 0.00000
23 4S 0.97626 0.48813 0.48813 0.00000
24 5PX 2.00042 1.00021 1.00021 0.00000
25 5PY 1.99885 0.99942 0.99942 0.00000
26 5PZ 2.00043 1.00021 1.00021 0.00000
27 6PX 1.16335 0.58168 0.58168 0.00000
28 6PY 0.60603 0.30301 0.30301 0.00000
29 6PZ 1.16934 0.58467 0.58467 0.00000
30 7PX 0.83806 0.41903 0.41903 0.00000
31 7PY 0.26763 0.13381 0.13381 0.00000
32 7PZ 0.83244 0.41622 0.41622 0.00000
33 8D 0 0.00938 0.00469 0.00469 0.00000
34 8D+1 0.00002 0.00001 0.00001 0.00000
35 8D-1 0.01298 0.00649 0.00649 0.00000
36 8D+2 0.02813 0.01406 0.01406 0.00000
37 8D-2 0.00906 0.00453 0.00453 0.00000
Condensed to atoms (all electrons):
1 2 3
1 O 7.876858 0.350093 0.111261
2 H 0.350093 0.468116 -0.037280
3 Cl 0.111261 -0.037280 16.806879
Atomic-Atomic Spin Densities.
1 2 3
1 O 0.000000 0.000000 0.000000
2 H 0.000000 0.000000 0.000000
3 Cl 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 O -0.338212 0.000000
2 H 0.219071 0.000000
3 Cl 0.119141 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O -0.119141 0.000000
3 Cl 0.119141 0.000000
Electronic spatial extent (au): <R**2>= 105.0138
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -1.7660 Y= 0.1286 Z= 0.0000 Tot= 1.7707
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -16.7742 YY= -16.4970 ZZ= -19.0028
XY= -2.6627 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.6505 YY= 0.9277 ZZ= -1.5782
XY= -2.6627 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -2.5488 YYY= 0.8112 ZZZ= 0.0000 XYY= -3.7508
XXY= 3.7491 XXZ= 0.0000 XZZ= -0.2865 YZZ= 0.9406
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -17.7334 YYYY= -77.5006 ZZZZ= -18.1216 XXXY= -0.7806
XXXZ= 0.0000 YYYX= -3.5006 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -14.8172 XXZZ= -6.3060 YYZZ= -18.2276
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4993
N-N= 5.073237965498D+01 E-N=-1.374806527339D+03 KE= 5.348404096605D+02
Symmetry A' KE= 4.840578069955D+02
Symmetry A" KE= 5.078260266505D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.881969 137.133824
2 O -20.642911 29.205608
3 O -10.604449 21.793562
4 O -8.072683 20.619878
5 O -8.067517 20.654428
6 O -8.067298 20.655010
7 O -1.405594 2.674882
8 O -1.060175 3.109998
9 O -0.713298 2.043174
10 O -0.605678 2.195140
11 O -0.592029 2.361467
12 O -0.466081 2.432084
13 O -0.442345 2.541151
14 V 0.104823 2.233535
15 V 0.205514 1.219362
16 V 0.699670 3.036979
17 V 0.746987 3.104418
18 V 0.747578 3.042006
19 V 0.770906 2.373614
20 V 0.821310 3.176852
21 V 0.917773 2.433686
22 V 0.919318 2.599585
23 V 0.956328 2.105136
24 V 0.958641 2.097179
25 V 1.209226 2.960647
26 V 1.245419 3.346319
27 V 1.315569 2.958593
28 V 1.332114 3.696493
29 V 1.541882 2.079381
30 V 1.637208 2.379838
31 V 2.021872 3.917594
32 V 2.389791 4.325121
33 V 2.952310 4.240802
34 V 3.217578 4.632308
35 V 3.242230 4.447518
36 V 3.274672 4.727599
37 V 3.979487 5.618534
Total kinetic energy from orbitals= 5.348404096605D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 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
3 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
3 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 O(17) 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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 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 Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1H1O1\LOOS\26-Mar-2019
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\H,1,0.96804646\Cl
,1,1.7074574,2,102.46612245\\Version=ES64L-G09RevD.01\State=1-A'\HF=-5
34.8727071\MP2=-535.2021261\MP3=-535.2168437\PUHF=-534.8727071\PMP2-0=
-535.2021261\MP4SDQ=-535.2211026\CCSD=-535.2210832\CCSD(T)=-535.228989
\RMSD=9.092e-09\PG=CS [SG(Cl1H1O1)]\\@
Democracy is the recurrent suspicion that more than half of the people
are right more than half of the time.
-- E. B. White
Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:00:06 2019.
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