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srDFT_G2/G09/Large_core/Molecules/avdz/HCO.out

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aug
2019-04-05 09:54:06 +02:00
Entering Gaussian System, Link 0=g09
Input=HCO.inp
Output=HCO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-106496.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 106497.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=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 Thu Apr 4 19:04:35 2019, MaxMem= 13421772800 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
C
O 1 CO
H 1 CH 2 HCO
Variables:
CO 1.17621
CH 1.1286
HCO 124.03532
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= 12 16 1
AtmWgt= 12.0000000 15.9949146 1.0078250
NucSpn= 0 0 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460
AtZNuc= 6.0000000 8.0000000 1.0000000
Leave Link 101 at Thu Apr 4 19:04:35 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.176211
3 1 0 0.935259 0.000000 -0.631679
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 O 1.176211 0.000000
3 H 1.128595 2.035479 0.000000
Stoichiometry CHO(2)
Framework group CS[SG(CHO)]
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 6 0 0.062351 0.585200 0.000000
2 8 0 0.062351 -0.591010 0.000000
3 1 0 -0.872908 1.216880 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252
Leave Link 202 at Thu Apr 4 19:04:35 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 57 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000
0.4690000000D-01 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.117825528522 1.105868501355 0.000000000000
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.117825528522 1.105868501355 0.000000000000
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.117825528522 1.105868501355 0.000000000000
0.4041000000D-01 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.117825528522 1.105868501355 0.000000000000
0.5500000000D+00 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.117825528522 1.105868501355 0.000000000000
0.1510000000D+00 0.1000000000D+01
Atom O2 Shell 10 S 7 bf 24 - 24 0.117825528522 -1.116847539523 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 O2 Shell 11 S 7 bf 25 - 25 0.117825528522 -1.116847539523 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 O2 Shell 12 S 1 bf 26 - 26 0.117825528522 -1.116847539523 0.000000000000
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 13 S 1 bf 27 - 27 0.117825528522 -1.116847539523 0.000000000000
0.7896000000D-01 0.1000000000D+01
Atom O2 Shell 14 P 3 bf 28 - 30 0.117825528522 -1.116847539523 0.000000000000
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 15 P 1 bf 31 - 33 0.117825528522 -1.116847539523 0.000000000000
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 16 P 1 bf 34 - 36 0.117825528522 -1.116847539523 0.000000000000
0.6856000000D-01 0.1000000000D+01
Atom O2 Shell 17 D 1 bf 37 - 41 0.117825528522 -1.116847539523 0.000000000000
0.1185000000D+01 0.1000000000D+01
Atom O2 Shell 18 D 1 bf 42 - 46 0.117825528522 -1.116847539523 0.000000000000
0.3320000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 3 bf 47 - 47 -1.649557399306 2.299569308049 0.000000000000
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 20 S 1 bf 48 - 48 -1.649557399306 2.299569308049 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 1 bf 49 - 49 -1.649557399306 2.299569308049 0.000000000000
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 22 P 1 bf 50 - 52 -1.649557399306 2.299569308049 0.000000000000
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 23 P 1 bf 53 - 55 -1.649557399306 2.299569308049 0.000000000000
0.1410000000D+00 0.1000000000D+01
There are 43 symmetry adapted cartesian basis functions of A' symmetry.
There are 16 symmetry adapted cartesian basis functions of A" symmetry.
There are 39 symmetry adapted basis functions of A' symmetry.
There are 16 symmetry adapted basis functions of A" symmetry.
55 basis functions, 97 primitive gaussians, 59 cartesian basis functions
8 alpha electrons 7 beta electrons
nuclear repulsion energy 26.4883024281 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 Thu Apr 4 19:04:35 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 55 RedAO= T EigKep= 1.44D-03 NBF= 39 16
NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 39 16
Leave Link 302 at Thu Apr 4 19:04:36 2019, MaxMem= 13421772800 cpu: 3.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:04:36 2019, MaxMem= 13421772800 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -113.260703954232
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (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') (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 2-A'.
Leave Link 401 at Thu Apr 4 19:04:36 2019, MaxMem= 13421772800 cpu: 3.8
(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=2111535.
IVT= 30874 IEndB= 30874 NGot= 13421772800 MDV= 13420508160
LenX= 13420508160 LenY= 13420504238
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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -113.224164303914
DIIS: error= 2.54D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -113.224164303914 IErMin= 1 ErrMin= 2.54D-02
ErrMax= 2.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-02 BMatP= 6.96D-02
IDIUse=3 WtCom= 7.46D-01 WtEn= 2.54D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.133 Goal= None Shift= 0.000
GapD= 0.133 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.78D-03 MaxDP=8.20D-02 OVMax= 7.87D-02
Cycle 2 Pass 1 IDiag 1:
E= -113.241272236186 Delta-E= -0.017107932272 Rises=F Damp=T
DIIS: error= 1.71D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -113.241272236186 IErMin= 2 ErrMin= 1.71D-02
ErrMax= 1.71D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 6.96D-02
IDIUse=3 WtCom= 8.29D-01 WtEn= 1.71D-01
Coeff-Com: -0.468D+00 0.147D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.388D+00 0.139D+01
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=4.31D-03 MaxDP=4.93D-02 DE=-1.71D-02 OVMax= 7.51D-02
Cycle 3 Pass 1 IDiag 1:
E= -113.257339533618 Delta-E= -0.016067297431 Rises=F Damp=F
DIIS: error= 8.86D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -113.257339533618 IErMin= 3 ErrMin= 8.86D-03
ErrMax= 8.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-03 BMatP= 1.40D-02
IDIUse=3 WtCom= 9.11D-01 WtEn= 8.86D-02
Coeff-Com: -0.356D+00 0.670D+00 0.686D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.324D+00 0.611D+00 0.713D+00
Gap= 0.132 Goal= None Shift= 0.000
RMSDP=2.87D-03 MaxDP=4.71D-02 DE=-1.61D-02 OVMax= 4.99D-02
Cycle 4 Pass 1 IDiag 1:
E= -113.260987494496 Delta-E= -0.003647960878 Rises=F Damp=F
DIIS: error= 1.01D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -113.260987494496 IErMin= 4 ErrMin= 1.01D-03
ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 4.68D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02
Coeff-Com: -0.735D-01 0.122D+00 0.112D+00 0.840D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.728D-01 0.121D+00 0.110D+00 0.841D+00
Gap= 0.128 Goal= None Shift= 0.000
RMSDP=2.09D-03 MaxDP=3.66D-02 DE=-3.65D-03 OVMax= 2.22D-02
Cycle 5 Pass 1 IDiag 1:
E= -113.261274526696 Delta-E= -0.000287032200 Rises=F Damp=F
DIIS: error= 1.05D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -113.261274526696 IErMin= 4 ErrMin= 1.01D-03
ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.77D-05 BMatP= 1.03D-04
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02
Coeff-Com: 0.260D-01-0.429D-01-0.174D+00 0.164D+00 0.103D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.257D-01-0.424D-01-0.172D+00 0.163D+00 0.103D+01
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=1.79D-03 MaxDP=3.07D-02 DE=-2.87D-04 OVMax= 1.81D-02
Cycle 6 Pass 1 IDiag 1:
E= -113.261449714086 Delta-E= -0.000175187390 Rises=F Damp=F
DIIS: error= 6.31D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -113.261449714086 IErMin= 6 ErrMin= 6.31D-04
ErrMax= 6.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-05 BMatP= 8.77D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.31D-03
Coeff-Com: 0.216D-01-0.339D-01-0.133D+00 0.223D-01 0.500D+00 0.622D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.214D-01-0.337D-01-0.132D+00 0.221D-01 0.497D+00 0.625D+00
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=9.91D-04 MaxDP=1.84D-02 DE=-1.75D-04 OVMax= 8.73D-03
Cycle 7 Pass 1 IDiag 1:
E= -113.261502475914 Delta-E= -0.000052761828 Rises=F Damp=F
DIIS: error= 4.54D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -113.261502475914 IErMin= 7 ErrMin= 4.54D-04
ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.91D-06 BMatP= 2.28D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03
Coeff-Com: 0.178D-02-0.160D-02-0.315D-01 0.564D-01-0.983D-01 0.272D-01
Coeff-Com: 0.105D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.178D-02-0.159D-02-0.313D-01 0.562D-01-0.979D-01 0.271D-01
Coeff: 0.105D+01
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=2.64D-04 MaxDP=4.66D-03 DE=-5.28D-05 OVMax= 3.01D-03
Cycle 8 Pass 1 IDiag 1:
E= -113.261532148321 Delta-E= -0.000029672407 Rises=F Damp=F
DIIS: error= 3.07D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -113.261532148321 IErMin= 8 ErrMin= 3.07D-04
ErrMax= 3.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-06 BMatP= 7.91D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.07D-03
Coeff-Com: 0.117D-02-0.158D-02-0.722D-02 0.216D-01-0.592D-01-0.245D+00
Coeff-Com: -0.157D+00 0.145D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.117D-02-0.158D-02-0.720D-02 0.215D-01-0.590D-01-0.245D+00
Coeff: -0.156D+00 0.145D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=1.17D-04 MaxDP=2.15D-03 DE=-2.97D-05 OVMax= 2.18D-03
Cycle 9 Pass 1 IDiag 1:
E= -113.261549689211 Delta-E= -0.000017540890 Rises=F Damp=F
DIIS: error= 1.17D-04 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -113.261549689211 IErMin= 9 ErrMin= 1.17D-04
ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-07 BMatP= 3.09D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
Coeff-Com: 0.249D-02-0.445D-02-0.417D-02-0.203D-01 0.969D-01 0.233D-02
Coeff-Com: -0.525D+00 0.494D-01 0.140D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.248D-02-0.445D-02-0.416D-02-0.203D-01 0.968D-01 0.233D-02
Coeff: -0.524D+00 0.493D-01 0.140D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=6.93D-05 MaxDP=1.50D-03 DE=-1.75D-05 OVMax= 1.49D-03
Cycle 10 Pass 1 IDiag 1:
E= -113.261553084611 Delta-E= -0.000003395399 Rises=F Damp=F
DIIS: error= 2.71D-05 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -113.261553084611 IErMin=10 ErrMin= 2.71D-05
ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-08 BMatP= 3.39D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.270D-03-0.617D-03 0.320D-03-0.122D-02 0.264D-01 0.687D-01
Coeff-Com: 0.448D-01-0.299D+00 0.501D-01 0.111D+01
Coeff: 0.270D-03-0.617D-03 0.320D-03-0.122D-02 0.264D-01 0.687D-01
Coeff: 0.448D-01-0.299D+00 0.501D-01 0.111D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=2.14D-05 MaxDP=3.42D-04 DE=-3.40D-06 OVMax= 3.11D-04
Cycle 11 Pass 1 IDiag 1:
E= -113.261553201268 Delta-E= -0.000000116657 Rises=F Damp=F
DIIS: error= 5.53D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -113.261553201268 IErMin=11 ErrMin= 5.53D-06
ErrMax= 5.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 6.58D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.231D-03 0.363D-03 0.907D-03 0.974D-03-0.941D-02-0.515D-03
Coeff-Com: 0.417D-01 0.111D-02-0.131D+00-0.243D-01 0.112D+01
Coeff: -0.231D-03 0.363D-03 0.907D-03 0.974D-03-0.941D-02-0.515D-03
Coeff: 0.417D-01 0.111D-02-0.131D+00-0.243D-01 0.112D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=9.14D-06 MaxDP=1.54D-04 DE=-1.17D-07 OVMax= 8.22D-05
Cycle 12 Pass 1 IDiag 1:
E= -113.261553208520 Delta-E= -0.000000007253 Rises=F Damp=F
DIIS: error= 1.35D-06 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -113.261553208520 IErMin=12 ErrMin= 1.35D-06
ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 2.56D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.431D-04 0.834D-04 0.109D-03-0.339D-03-0.338D-02-0.547D-02
Coeff-Com: 0.137D-02 0.249D-01-0.181D-01-0.974D-01 0.137D+00 0.961D+00
Coeff: -0.431D-04 0.834D-04 0.109D-03-0.339D-03-0.338D-02-0.547D-02
Coeff: 0.137D-02 0.249D-01-0.181D-01-0.974D-01 0.137D+00 0.961D+00
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=3.07D-06 MaxDP=5.43D-05 DE=-7.25D-09 OVMax= 3.37D-05
Cycle 13 Pass 1 IDiag 1:
E= -113.261553209001 Delta-E= -0.000000000481 Rises=F Damp=F
DIIS: error= 7.10D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -113.261553209001 IErMin=13 ErrMin= 7.10D-07
ErrMax= 7.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-11 BMatP= 2.38D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.172D-05 0.184D-05 0.192D-04-0.197D-03-0.677D-04-0.584D-03
Coeff-Com: -0.242D-02 0.357D-02 0.676D-02-0.120D-01-0.714D-01 0.138D+00
Coeff-Com: 0.939D+00
Coeff: 0.172D-05 0.184D-05 0.192D-04-0.197D-03-0.677D-04-0.584D-03
Coeff: -0.242D-02 0.357D-02 0.676D-02-0.120D-01-0.714D-01 0.138D+00
Coeff: 0.939D+00
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=1.07D-06 MaxDP=2.01D-05 DE=-4.81D-10 OVMax= 1.33D-05
Cycle 14 Pass 1 IDiag 1:
E= -113.261553209058 Delta-E= -0.000000000057 Rises=F Damp=F
DIIS: error= 2.76D-07 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -113.261553209058 IErMin=14 ErrMin= 2.76D-07
ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-12 BMatP= 3.37D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.252D-06 0.302D-06 0.306D-04-0.256D-04 0.218D-03 0.409D-03
Coeff-Com: -0.629D-03-0.141D-02 0.344D-02 0.642D-02-0.330D-01-0.679D-01
Coeff-Com: 0.266D+00 0.826D+00
Coeff: -0.252D-06 0.302D-06 0.306D-04-0.256D-04 0.218D-03 0.409D-03
Coeff: -0.629D-03-0.141D-02 0.344D-02 0.642D-02-0.330D-01-0.679D-01
Coeff: 0.266D+00 0.826D+00
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=5.36D-07 MaxDP=9.54D-06 DE=-5.67D-11 OVMax= 5.12D-06
Cycle 15 Pass 1 IDiag 1:
E= -113.261553209073 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 1.01D-07 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=15 EnMin= -113.261553209073 IErMin=15 ErrMin= 1.01D-07
ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-13 BMatP= 7.31D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.235D-05 0.337D-05 0.169D-04-0.169D-05-0.129D-05 0.666D-04
Coeff-Com: 0.819D-04-0.233D-03-0.166D-04 0.125D-02 0.212D-02-0.200D-01
Coeff-Com: -0.514D-01 0.103D+00 0.965D+00
Coeff: -0.235D-05 0.337D-05 0.169D-04-0.169D-05-0.129D-05 0.666D-04
Coeff: 0.819D-04-0.233D-03-0.166D-04 0.125D-02 0.212D-02-0.200D-01
Coeff: -0.514D-01 0.103D+00 0.965D+00
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=1.30D-07 MaxDP=2.38D-06 DE=-1.45D-11 OVMax= 1.10D-06
Cycle 16 Pass 1 IDiag 1:
E= -113.261553209074 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.30D-08 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=16 EnMin= -113.261553209074 IErMin=16 ErrMin= 3.30D-08
ErrMax= 3.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-14 BMatP= 7.87D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.313D-06-0.535D-06-0.248D-05-0.457D-05-0.436D-05-0.865D-05
Coeff-Com: -0.294D-05 0.153D-03-0.143D-03-0.518D-03 0.195D-02 0.498D-02
Coeff-Com: -0.176D-01-0.653D-01-0.588D-01 0.114D+01
Coeff: 0.313D-06-0.535D-06-0.248D-05-0.457D-05-0.436D-05-0.865D-05
Coeff: -0.294D-05 0.153D-03-0.143D-03-0.518D-03 0.195D-02 0.498D-02
Coeff: -0.176D-01-0.653D-01-0.588D-01 0.114D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=2.03D-08 MaxDP=3.49D-07 DE=-1.51D-12 OVMax= 3.11D-07
Cycle 17 Pass 1 IDiag 1:
E= -113.261553209075 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 3.22D-09 at cycle 17 NSaved= 17.
NSaved=17 IEnMin=17 EnMin= -113.261553209075 IErMin=17 ErrMin= 3.22D-09
ErrMax= 3.22D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-16 BMatP= 6.44D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-3.67D-15
Inversion failed. Reducing to 16 matrices.
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-3.81D-15
Inversion failed. Reducing to 15 matrices.
Coeff-Com: 0.713D-07 0.125D-06-0.716D-06-0.647D-05-0.153D-04 0.156D-04
Coeff-Com: 0.122D-04-0.507D-04-0.150D-03 0.103D-02 0.407D-02-0.337D-02
Coeff-Com: -0.537D-01-0.253D-01 0.108D+01
Coeff: 0.713D-07 0.125D-06-0.716D-06-0.647D-05-0.153D-04 0.156D-04
Coeff: 0.122D-04-0.507D-04-0.150D-03 0.103D-02 0.407D-02-0.337D-02
Coeff: -0.537D-01-0.253D-01 0.108D+01
Gap= 0.130 Goal= None Shift= 0.000
RMSDP=3.91D-09 MaxDP=6.90D-08 DE=-7.11D-13 OVMax= 4.33D-08
SCF Done: E(ROHF) = -113.261553209 A.U. after 17 cycles
NFock= 17 Conv=0.39D-08 -V/T= 2.0018
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.130611042765D+02 PE=-3.199274725353D+02 EE= 6.711651262166D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Thu Apr 4 19:04:37 2019, MaxMem= 13421772800 cpu: 15.5
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.10D-04
Largest core mixing into a valence orbital is 3.64D-05
Largest valence mixing into a core orbital is 1.27D-04
Largest core mixing into a valence orbital is 4.12D-05
Range of M.O.s used for correlation: 3 55
NBasis= 55 NAE= 8 NBE= 7 NFC= 2 NFV= 0
NROrb= 53 NOA= 6 NOB= 5 NVA= 47 NVB= 48
**** Warning!!: The largest alpha MO coefficient is 0.10070120D+02
**** Warning!!: The largest beta MO coefficient is 0.10022408D+02
Singles contribution to E2= -0.3091933851D-02
Leave Link 801 at Thu Apr 4 19:04:37 2019, MaxMem= 13421772800 cpu: 4.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 6 LenV= 13421543465
LASXX= 209374 LTotXX= 209374 LenRXX= 209374
LTotAB= 226553 MaxLAS= 562860 LenRXY= 562860
NonZer= 589572 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2214026
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 6.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 5 LenV= 13421543465
LASXX= 176407 LTotXX= 176407 LenRXX= 469050
LTotAB= 148944 MaxLAS= 469050 LenRXY= 148944
NonZer= 491310 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2059786
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1285327457D-01 E2= -0.4180187935D-01
alpha-beta T2 = 0.7440223810D-01 E2= -0.2302774094D+00
beta-beta T2 = 0.1444284914D-01 E2= -0.4113929651D-01
ANorm= 0.1050614018D+01
E2 = -0.3163105192D+00 EUMP2 = -0.11357786372823D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.11326155321D+03 E(PMP2)= -0.11357786373D+03
Leave Link 804 at Thu Apr 4 19:04:38 2019, MaxMem= 13421772800 cpu: 12.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 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=2055101.
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= 1540 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= 86
NAB= 30 NAA= 15 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
MP4(R+Q)= 0.56000903D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 6.7471139D-02 conv= 1.00D-05.
RLE energy= -0.3108766122
E3= -0.14456590D-03 EROMP3= -0.11357800829D+03
E4(SDQ)= -0.10394965D-01 ROMP4(SDQ)= -0.11358840326D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.31077916 E(Corr)= -113.57233237
NORM(A)= 0.10483734D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 4.0513855D-01 conv= 1.00D-05.
RLE energy= -0.3108074664
DE(Corr)= -0.31004217 E(CORR)= -113.57159538 Delta= 7.37D-04
NORM(A)= 0.10482998D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.3079360D-01 conv= 1.00D-05.
RLE energy= -0.3166276309
DE(Corr)= -0.31255030 E(CORR)= -113.57410351 Delta=-2.51D-03
NORM(A)= 0.10516763D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.2774209D-01 conv= 1.00D-05.
RLE energy= -0.3319496609
DE(Corr)= -0.31627962 E(CORR)= -113.57783283 Delta=-3.73D-03
NORM(A)= 0.10765104D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.1534797D-01 conv= 1.00D-05.
RLE energy= -0.3244196147
DE(Corr)= -0.33302257 E(CORR)= -113.59457578 Delta=-1.67D-02
NORM(A)= 0.10620545D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.9552880D-02 conv= 1.00D-05.
RLE energy= -0.3253598040
DE(Corr)= -0.32416991 E(CORR)= -113.58572312 Delta= 8.85D-03
NORM(A)= 0.10643017D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 4.2860241D-03 conv= 1.00D-05.
RLE energy= -0.3253409078
DE(Corr)= -0.32536705 E(CORR)= -113.58692026 Delta=-1.20D-03
NORM(A)= 0.10644232D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.2717393D-03 conv= 1.00D-05.
RLE energy= -0.3253539938
DE(Corr)= -0.32536739 E(CORR)= -113.58692060 Delta=-3.34D-07
NORM(A)= 0.10644264D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.0858657D-03 conv= 1.00D-05.
RLE energy= -0.3253549937
DE(Corr)= -0.32534640 E(CORR)= -113.58689961 Delta= 2.10D-05
NORM(A)= 0.10644436D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.6064927D-04 conv= 1.00D-05.
RLE energy= -0.3253535314
DE(Corr)= -0.32535567 E(CORR)= -113.58690887 Delta=-9.27D-06
NORM(A)= 0.10644376D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.6364444D-04 conv= 1.00D-05.
RLE energy= -0.3253539287
DE(Corr)= -0.32535307 E(CORR)= -113.58690628 Delta= 2.59D-06
NORM(A)= 0.10644385D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 7.2780840D-05 conv= 1.00D-05.
RLE energy= -0.3253545494
DE(Corr)= -0.32535442 E(CORR)= -113.58690763 Delta=-1.35D-06
NORM(A)= 0.10644392D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.4796818D-05 conv= 1.00D-05.
RLE energy= -0.3253547123
DE(Corr)= -0.32535445 E(CORR)= -113.58690766 Delta=-2.72D-08
NORM(A)= 0.10644403D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.7891804D-05 conv= 1.00D-05.
RLE energy= -0.3253547203
DE(Corr)= -0.32535470 E(CORR)= -113.58690791 Delta=-2.55D-07
NORM(A)= 0.10644410D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 8.9218167D-06 conv= 1.00D-05.
RLE energy= -0.3253548833
DE(Corr)= -0.32535484 E(CORR)= -113.58690805 Delta=-1.36D-07
NORM(A)= 0.10644413D+01
Iteration Nr. 16
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 4.9346771D-06 conv= 1.00D-05.
RLE energy= -0.3253548281
DE(Corr)= -0.32535482 E(CORR)= -113.58690803 Delta= 1.52D-08
NORM(A)= 0.10644414D+01
CI/CC converged in 16 iterations to DelEn= 1.52D-08 Conv= 1.00D-07 ErrA1= 4.93D-06 Conv= 1.00D-05
Largest amplitude= 8.16D-02
Time for triples= 1028.43 seconds.
T4(CCSD)= -0.14402907D-01
T5(CCSD)= 0.18085796D-02
CCSD(T)= -0.11359950236D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:05:37 2019, MaxMem= 13421772800 cpu: 1381.9
(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')
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') (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 2-A'.
Alpha occ. eigenvalues -- -20.62852 -11.37094 -1.46626 -0.85791 -0.71016
Alpha occ. eigenvalues -- -0.64624 -0.58310 -0.38088
Alpha virt. eigenvalues -- 0.03444 0.06784 0.08913 0.09907 0.14785
Alpha virt. eigenvalues -- 0.16131 0.21996 0.24819 0.25800 0.28658
Alpha virt. eigenvalues -- 0.33053 0.36345 0.41852 0.47144 0.51039
Alpha virt. eigenvalues -- 0.51610 0.58240 0.62224 0.65448 0.71557
Alpha virt. eigenvalues -- 0.79054 0.85219 0.90867 0.97850 1.13725
Alpha virt. eigenvalues -- 1.15584 1.21563 1.21815 1.40185 1.51290
Alpha virt. eigenvalues -- 1.54692 1.66366 1.66410 1.79810 1.88095
Alpha virt. eigenvalues -- 1.95952 2.13632 2.15669 2.18488 2.36466
Alpha virt. eigenvalues -- 2.71057 3.10393 3.61545 3.61853 3.71001
Alpha virt. eigenvalues -- 3.76921 4.04827
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.62852 -11.37094 -1.46626 -0.85791 -0.71016
1 1 C 1S 0.00016 0.99782 -0.10471 -0.14588 -0.00727
2 2S 0.00056 0.01988 0.21824 0.32640 0.03937
3 3S 0.00622 -0.01459 0.10460 0.23998 0.07335
4 4S 0.00249 -0.00311 0.01100 -0.00060 0.05996
5 5PX -0.00014 -0.00112 -0.00418 -0.15127 0.19581
6 5PY -0.00034 -0.00202 -0.20264 0.07079 -0.34389
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00048 0.00489 -0.01674 -0.01954 0.01674
9 6PY -0.00488 -0.00348 0.01321 0.02371 -0.06504
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.00011 0.00088 -0.00528 -0.00009 -0.00966
12 7PY -0.00022 -0.00050 0.00261 -0.00504 -0.00277
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00017 -0.00090 -0.01761 -0.00843 -0.00945
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00051 -0.00071 -0.03794 0.00078 -0.03429
18 8D-2 -0.00017 -0.00054 0.00491 -0.00424 -0.00107
19 9D 0 -0.00077 0.00105 0.00834 0.00187 0.00082
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00165 0.00039 0.01966 -0.01287 0.01910
23 9D-2 0.00005 0.00114 0.00065 -0.00166 0.00632
24 2 O 1S 0.99729 -0.00046 -0.19802 0.09051 0.05425
25 2S 0.01672 0.00078 0.41415 -0.20335 -0.12163
26 3S -0.01021 -0.00176 0.39435 -0.30557 -0.25315
27 4S -0.00406 -0.00041 -0.00471 -0.06503 -0.10889
28 5PX 0.00001 0.00001 -0.00534 -0.07104 0.16381
29 5PY 0.00185 0.00058 0.14636 0.26627 0.43921
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX -0.00014 -0.00009 0.00004 -0.04221 0.11085
32 6PY -0.00341 -0.00277 0.02612 0.13642 0.19635
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00009 -0.00001 0.00070 0.00310 0.00810
35 7PY -0.00075 -0.00013 -0.01248 -0.00414 -0.00167
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 -0.00026 -0.00019 -0.00975 -0.00505 -0.01050
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 -0.00023 -0.00039 -0.01724 -0.01015 -0.01907
41 8D-2 -0.00003 -0.00003 -0.00040 -0.00559 0.00961
42 9D 0 0.00035 0.00089 0.00603 -0.00454 0.00664
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00060 0.00141 0.01033 -0.00666 0.00802
46 9D-2 -0.00008 -0.00021 0.00136 -0.00575 0.01009
47 3 H 1S -0.00025 0.00022 0.03256 0.29153 -0.24525
48 2S 0.00092 0.01320 -0.04035 0.09375 -0.16082
49 3S -0.00059 0.00109 -0.00329 0.00845 -0.01947
50 4PX -0.00013 -0.00058 0.00639 0.02480 -0.01779
51 4PY 0.00026 0.00023 -0.00847 -0.01600 0.00698
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PX -0.00001 0.00391 -0.00796 0.00267 -0.02339
54 5PY -0.00035 -0.00212 0.01295 -0.01618 0.03177
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O V V
Eigenvalues -- -0.64624 -0.58310 -0.38088 0.03444 0.06784
1 1 C 1S 0.00000 -0.05028 -0.08028 -0.02430 0.00000
2 2S 0.00000 0.10167 0.20200 0.03627 0.00000
3 3S 0.00000 0.19318 0.37210 0.62774 0.00000
4 4S 0.00000 -0.01951 0.05795 3.11379 0.00000
5 5PX 0.00000 0.18792 0.43531 -0.03864 0.00000
6 5PY 0.00000 0.20203 0.22789 0.04785 0.00000
7 5PZ 0.30836 0.00000 0.00000 0.00000 0.18471
8 6PX 0.00000 0.02602 0.32488 -0.29538 0.00000
9 6PY 0.00000 0.09108 0.12132 0.04437 0.00000
10 6PZ 0.13662 0.00000 0.00000 0.00000 0.20739
11 7PX 0.00000 -0.00837 0.05871 -0.81179 0.00000
12 7PY 0.00000 -0.00148 0.00870 0.23361 0.00000
13 7PZ -0.00116 0.00000 0.00000 0.00000 1.23694
14 8D 0 0.00000 0.00316 0.00942 -0.00067 0.00000
15 8D+1 -0.00316 0.00000 0.00000 0.00000 0.00004
16 8D-1 -0.04984 0.00000 0.00000 0.00000 0.02971
17 8D+2 0.00000 0.01093 0.00654 -0.00347 0.00000
18 8D-2 0.00000 -0.05311 0.05521 -0.00174 0.00000
19 9D 0 0.00000 -0.00110 0.00147 -0.07115 0.00000
20 9D+1 -0.00888 0.00000 0.00000 0.00000 -0.03217
21 9D-1 0.01097 0.00000 0.00000 0.00000 -0.00659
22 9D+2 0.00000 0.00327 -0.01596 0.00272 0.00000
23 9D-2 0.00000 0.00900 0.04623 -0.05014 0.00000
24 2 O 1S 0.00000 -0.00171 0.01382 -0.00309 0.00000
25 2S 0.00000 0.00266 -0.03276 0.01545 0.00000
26 3S 0.00000 0.03526 -0.04708 -0.03613 0.00000
27 4S 0.00000 0.05528 0.00946 -0.69046 0.00000
28 5PX 0.00000 0.52841 -0.31948 0.01515 0.00000
29 5PY 0.00000 -0.13851 -0.08493 -0.02220 0.00000
30 5PZ 0.51896 0.00000 0.00000 0.00000 -0.21778
31 6PX 0.00000 0.36489 -0.26289 0.01314 0.00000
32 6PY 0.00000 -0.06613 -0.05146 -0.06356 0.00000
33 6PZ 0.36267 0.00000 0.00000 0.00000 -0.18259
34 7PX 0.00000 0.05000 -0.09808 0.15526 0.00000
35 7PY 0.00000 0.01055 -0.00446 -0.26275 0.00000
36 7PZ 0.04400 0.00000 0.00000 0.00000 -0.60293
37 8D 0 0.00000 0.00362 0.00335 -0.00041 0.00000
38 8D+1 -0.00035 0.00000 0.00000 0.00000 -0.00098
39 8D-1 0.02631 0.00000 0.00000 0.00000 0.00372
40 8D+2 0.00000 0.00619 0.00384 -0.00008 0.00000
41 8D-2 0.00000 0.01978 0.00429 -0.00216 0.00000
42 9D 0 0.00000 -0.00115 -0.00139 0.00719 0.00000
43 9D+1 -0.00005 0.00000 0.00000 0.00000 0.00578
44 9D-1 0.02803 0.00000 0.00000 0.00000 -0.00660
45 9D+2 0.00000 -0.00423 -0.00408 0.00478 0.00000
46 9D-2 0.00000 0.01694 0.00335 0.00733 0.00000
47 3 H 1S 0.00000 0.09184 -0.23549 0.01582 0.00000
48 2S 0.00000 -0.00954 -0.14649 -0.81756 0.00000
49 3S 0.00000 0.01029 -0.01058 -3.06077 0.00000
50 4PX 0.00000 0.00448 0.00632 0.00707 0.00000
51 4PY 0.00000 0.00080 0.01413 -0.00184 0.00000
52 4PZ 0.00925 0.00000 0.00000 0.00000 0.01784
53 5PX 0.00000 -0.01724 0.00885 -0.17968 0.00000
54 5PY 0.00000 0.02923 -0.01151 0.12021 0.00000
55 5PZ -0.00914 0.00000 0.00000 0.00000 -0.01079
11 12 13 14 15
V V V V V
Eigenvalues -- 0.08913 0.09907 0.14785 0.16131 0.21996
1 1 C 1S 0.00783 0.01635 0.00000 0.03435 0.01051
2 2S -0.01014 -0.01576 0.00000 -0.18004 -0.08259
3 3S -0.34664 -0.33692 0.00000 1.60354 -0.01674
4 4S -2.05165 -0.39902 0.00000 8.24393 -1.33187
5 5PX 0.02134 -0.12962 0.00000 0.06108 0.00179
6 5PY 0.02305 -0.03281 0.00000 -0.13051 0.04022
7 5PZ 0.00000 0.00000 -0.41879 0.00000 0.00000
8 6PX -0.25772 0.17410 0.00000 -0.79750 -0.75357
9 6PY 0.72495 -0.42090 0.00000 -0.07841 1.08753
10 6PZ 0.00000 0.00000 -0.63496 0.00000 0.00000
11 7PX -0.14595 1.76589 0.00000 -1.72265 0.35134
12 7PY 1.77537 0.00973 0.00000 0.93654 -0.53852
13 7PZ 0.00000 0.00000 0.77311 0.00000 0.00000
14 8D 0 0.00371 -0.01254 0.00000 -0.00752 0.02460
15 8D+1 0.00000 0.00000 0.01487 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.00962 0.00000 0.00000
17 8D+2 0.00313 -0.00316 0.00000 -0.01594 0.05157
18 8D-2 0.00556 0.00877 0.00000 0.00473 0.00620
19 9D 0 0.03645 0.04543 0.00000 -0.19299 -0.10856
20 9D+1 0.00000 0.00000 -0.08758 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.02213 0.00000 0.00000
22 9D+2 0.16988 -0.18198 0.00000 0.00301 -0.01899
23 9D-2 -0.07469 -0.03468 0.00000 -0.29359 -0.23555
24 2 O 1S -0.02807 0.00175 0.00000 0.00882 -0.00828
25 2S 0.04811 0.01860 0.00000 0.00146 -0.01312
26 3S 0.35890 -0.18159 0.00000 -0.21154 0.24983
27 4S 2.97473 -0.46112 0.00000 -2.74830 2.22398
28 5PX -0.00913 -0.00555 0.00000 0.01510 0.01647
29 5PY -0.02119 0.01409 0.00000 0.04352 -0.07929
30 5PZ 0.00000 0.00000 0.22489 0.00000 0.00000
31 6PX -0.01567 -0.00214 0.00000 -0.01610 0.01816
32 6PY 0.20454 -0.03900 0.00000 -0.14625 0.09263
33 6PZ 0.00000 0.00000 0.27595 0.00000 0.00000
34 7PX 0.03609 -0.54566 0.00000 0.08192 -0.32735
35 7PY 0.41146 -0.27660 0.00000 -1.00361 2.46362
36 7PZ 0.00000 0.00000 0.15296 0.00000 0.00000
37 8D 0 -0.00207 0.00157 0.00000 -0.00155 0.00907
38 8D+1 0.00000 0.00000 -0.00158 0.00000 0.00000
39 8D-1 0.00000 0.00000 -0.01445 0.00000 0.00000
40 8D+2 -0.00270 -0.00025 0.00000 -0.00077 0.01546
41 8D-2 -0.00024 -0.00198 0.00000 0.00286 0.00169
42 9D 0 -0.00797 -0.01095 0.00000 0.04022 -0.04552
43 9D+1 0.00000 0.00000 0.01120 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.01106 0.00000 0.00000
45 9D+2 -0.01912 0.00769 0.00000 0.03947 -0.07861
46 9D-2 0.00823 -0.02316 0.00000 0.00410 -0.00208
47 3 H 1S -0.00864 0.03793 0.00000 -0.05117 -0.02242
48 2S -0.80251 1.11753 0.00000 -2.93167 -2.45929
49 3S -0.08990 0.55925 0.00000 -4.31318 0.62006
50 4PX 0.00753 0.01469 0.00000 -0.02514 -0.00136
51 4PY 0.00715 -0.00714 0.00000 0.02201 -0.01014
52 4PZ 0.00000 0.00000 -0.00643 0.00000 0.00000
53 5PX -0.19407 0.06539 0.00000 -0.67690 -0.83835
54 5PY 0.12925 -0.24750 0.00000 0.35897 0.28721
55 5PZ 0.00000 0.00000 -0.28301 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.24819 0.25800 0.28658 0.33053 0.36345
1 1 C 1S 0.02702 0.00000 0.03701 0.00062 0.00000
2 2S -0.03041 0.00000 -0.06626 0.02177 0.00000
3 3S -0.10182 0.00000 -0.12956 -0.95649 0.00000
4 4S 1.08095 0.00000 -1.54883 -3.56772 0.00000
5 5PX 0.04569 0.00000 0.28010 0.08111 0.00000
6 5PY -0.03357 0.00000 -0.06727 -0.03745 0.00000
7 5PZ 0.00000 0.06863 0.00000 0.00000 -0.14898
8 6PX -0.39900 0.00000 1.16848 -0.05560 0.00000
9 6PY -0.43667 0.00000 -0.82522 1.48152 0.00000
10 6PZ 0.00000 -0.23143 0.00000 0.00000 -0.83678
11 7PX -1.21482 0.00000 1.38028 0.18944 0.00000
12 7PY -0.27248 0.00000 -0.91277 1.50832 0.00000
13 7PZ 0.00000 -1.26152 0.00000 0.00000 -0.35496
14 8D 0 -0.00740 0.00000 -0.01744 0.04052 0.00000
15 8D+1 0.00000 0.00043 0.00000 0.00000 -0.01458
16 8D-1 0.00000 0.01837 0.00000 0.00000 0.02058
17 8D+2 -0.01382 0.00000 -0.02974 0.07867 0.00000
18 8D-2 0.01929 0.00000 -0.01507 0.01141 0.00000
19 9D 0 0.03226 0.00000 -0.15136 0.17971 0.00000
20 9D+1 0.00000 -0.04696 0.00000 0.00000 -0.13861
21 9D-1 0.00000 0.36360 0.00000 0.00000 -0.27284
22 9D+2 0.02405 0.00000 -0.26746 0.50164 0.00000
23 9D-2 0.50652 0.00000 0.14199 -0.09470 0.00000
24 2 O 1S -0.00355 0.00000 -0.02002 0.05372 0.00000
25 2S 0.02031 0.00000 0.08319 -0.18104 0.00000
26 3S -0.08092 0.00000 -0.21402 0.20199 0.00000
27 4S -0.67161 0.00000 -1.24882 5.53381 0.00000
28 5PX -0.17576 0.00000 -0.05967 -0.02280 0.00000
29 5PY 0.00926 0.00000 0.03065 -0.02957 0.00000
30 5PZ 0.00000 -0.22116 0.00000 0.00000 0.06123
31 6PX -0.08339 0.00000 -0.10110 -0.07426 0.00000
32 6PY -0.08127 0.00000 -0.14352 0.55314 0.00000
33 6PZ 0.00000 -0.24075 0.00000 0.00000 0.06571
34 7PX 2.01299 0.00000 -0.94897 0.06844 0.00000
35 7PY 0.12637 0.00000 -0.04580 0.31299 0.00000
36 7PZ 0.00000 2.13711 0.00000 0.00000 0.14949
37 8D 0 0.00427 0.00000 -0.00070 -0.00612 0.00000
38 8D+1 0.00000 -0.00090 0.00000 0.00000 -0.00621
39 8D-1 0.00000 -0.02468 0.00000 0.00000 -0.00515
40 8D+2 0.00397 0.00000 0.00287 -0.00352 0.00000
41 8D-2 -0.02410 0.00000 0.01800 0.00082 0.00000
42 9D 0 -0.00982 0.00000 -0.02409 -0.01834 0.00000
43 9D+1 0.00000 0.00512 0.00000 0.00000 -0.02934
44 9D-1 0.00000 0.11104 0.00000 0.00000 0.00102
45 9D+2 -0.00003 0.00000 0.00773 -0.03163 0.00000
46 9D-2 0.13261 0.00000 -0.03842 0.00822 0.00000
47 3 H 1S 0.01488 0.00000 0.14651 -0.00814 0.00000
48 2S 0.49144 0.00000 2.79960 -0.59506 0.00000
49 3S -0.73366 0.00000 0.83701 0.24708 0.00000
50 4PX 0.00532 0.00000 0.01044 0.01803 0.00000
51 4PY 0.01703 0.00000 -0.00942 -0.00790 0.00000
52 4PZ 0.00000 0.00462 0.00000 0.00000 -0.02547
53 5PX -0.01845 0.00000 -0.30747 -0.77305 0.00000
54 5PY 0.41384 0.00000 0.08963 -0.20886 0.00000
55 5PZ 0.00000 -0.06316 0.00000 0.00000 1.41403
21 22 23 24 25
V V V V V
Eigenvalues -- 0.41852 0.47144 0.51039 0.51610 0.58240
1 1 C 1S 0.03606 0.00639 0.00000 0.09749 0.05001
2 2S -0.04868 0.11227 0.00000 0.01996 0.06768
3 3S -1.09205 -1.29321 0.00000 -8.09578 -3.39006
4 4S -4.80941 -1.85168 0.00000 -5.71713 0.45358
5 5PX 0.06303 0.14476 0.00000 0.01350 0.02639
6 5PY -0.02133 -0.01981 0.00000 0.00756 -0.16300
7 5PZ 0.00000 0.00000 -0.26606 0.00000 0.00000
8 6PX -0.85892 1.67145 0.00000 3.10906 1.85347
9 6PY 0.88366 -1.54188 0.00000 -1.62196 -2.46831
10 6PZ 0.00000 0.00000 -0.99354 0.00000 0.00000
11 7PX 0.96205 1.19587 0.00000 1.10681 -0.11097
12 7PY -0.18303 -0.31249 0.00000 -0.64306 -0.25605
13 7PZ 0.00000 0.00000 -0.66538 0.00000 0.00000
14 8D 0 0.01204 -0.01666 0.00000 0.04158 -0.00058
15 8D+1 0.00000 0.00000 -0.03351 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00522 0.00000 0.00000
17 8D+2 -0.00062 -0.00312 0.00000 0.00712 -0.00712
18 8D-2 0.00371 0.01226 0.00000 0.02872 -0.01010
19 9D 0 0.37124 1.09946 0.00000 0.05377 0.18795
20 9D+1 0.00000 0.00000 1.32249 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.24030 0.00000 0.00000
22 9D+2 0.69768 -0.63676 0.00000 -0.73323 1.32490
23 9D-2 0.01448 0.20011 0.00000 0.90493 -0.06116
24 2 O 1S 0.01712 0.00714 0.00000 0.00612 -0.00232
25 2S -0.08407 0.00129 0.00000 0.00061 -0.04243
26 3S 0.31641 -0.25361 0.00000 -0.29829 0.48230
27 4S 5.34207 -1.87618 0.00000 1.84265 -3.21625
28 5PX -0.03403 0.01552 0.00000 0.08189 -0.04879
29 5PY 0.06338 -0.10109 0.00000 0.07749 -0.15749
30 5PZ 0.00000 0.00000 0.10238 0.00000 0.00000
31 6PX 0.10429 -0.04951 0.00000 0.20467 -0.21078
32 6PY 0.47969 -0.35058 0.00000 0.47378 -0.51943
33 6PZ 0.00000 0.00000 0.32771 0.00000 0.00000
34 7PX -0.85128 -0.30238 0.00000 0.14734 -0.07392
35 7PY 1.75016 -0.89110 0.00000 0.53956 -1.28004
36 7PZ 0.00000 0.00000 0.46389 0.00000 0.00000
37 8D 0 0.00679 0.02063 0.00000 0.00530 -0.00698
38 8D+1 0.00000 0.00000 0.02214 0.00000 0.00000
39 8D-1 0.00000 0.00000 -0.01363 0.00000 0.00000
40 8D+2 -0.00010 -0.00409 0.00000 0.01279 0.00944
41 8D-2 0.00674 0.00625 0.00000 -0.00272 0.00795
42 9D 0 -0.00640 -0.02641 0.00000 -0.09153 0.04193
43 9D+1 0.00000 0.00000 -0.03603 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00699 0.00000 0.00000
45 9D+2 -0.04108 0.03737 0.00000 -0.10071 0.08219
46 9D-2 0.03981 -0.01122 0.00000 0.00642 -0.02993
47 3 H 1S 0.03066 -0.08474 0.00000 -0.03898 0.11069
48 2S -0.92402 5.18888 0.00000 10.13827 5.67485
49 3S 1.51627 0.97294 0.00000 2.20979 0.18125
50 4PX -0.00198 0.00717 0.00000 0.02055 -0.02797
51 4PY -0.01755 -0.00022 0.00000 -0.01799 -0.00710
52 4PZ 0.00000 0.00000 -0.02715 0.00000 0.00000
53 5PX 0.34146 0.44331 0.00000 3.04952 3.21407
54 5PY 1.90318 -1.16368 0.00000 -2.43863 -0.75275
55 5PZ 0.00000 0.00000 1.61888 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 0.62224 0.65448 0.71557 0.79054 0.85219
1 1 C 1S 0.00000 -0.03413 0.08401 0.00000 -0.00753
2 2S 0.00000 0.05328 -0.22110 0.00000 0.00629
3 3S 0.00000 2.55992 -2.02645 0.00000 -2.27159
4 4S 0.00000 -0.52083 -3.86194 0.00000 -1.56907
5 5PX 0.00000 -0.35197 -0.24937 0.00000 -0.69686
6 5PY 0.00000 -0.07519 -0.15603 0.00000 0.02507
7 5PZ -0.00157 0.00000 0.00000 -0.85950 0.00000
8 6PX 0.00000 -1.42985 0.12410 0.00000 4.08613
9 6PY 0.00000 -1.09451 4.31552 0.00000 -1.40565
10 6PZ -0.18663 0.00000 0.00000 2.43406 0.00000
11 7PX 0.00000 0.03611 0.18562 0.00000 1.04829
12 7PY 0.00000 -0.60029 0.37051 0.00000 -0.32263
13 7PZ -0.19242 0.00000 0.00000 0.03969 0.00000
14 8D 0 0.00000 0.03273 -0.00734 0.00000 0.11838
15 8D+1 0.01133 0.00000 0.00000 -0.00535 0.00000
16 8D-1 0.00643 0.00000 0.00000 -0.09862 0.00000
17 8D+2 0.00000 -0.02108 0.04889 0.00000 -0.05458
18 8D-2 0.00000 0.03939 -0.07168 0.00000 0.05214
19 9D 0 0.00000 0.15434 0.91466 0.00000 -0.04161
20 9D+1 -0.84189 0.00000 0.00000 -0.51755 0.00000
21 9D-1 1.95209 0.00000 0.00000 -0.09880 0.00000
22 9D+2 0.00000 0.93819 1.24771 0.00000 -1.17966
23 9D-2 0.00000 1.89806 0.09319 0.00000 -1.14442
24 2 O 1S 0.00000 0.02263 -0.08974 0.00000 0.02181
25 2S 0.00000 -0.04586 -0.04749 0.00000 -0.02011
26 3S 0.00000 -0.22243 3.18684 0.00000 -0.88175
27 4S 0.00000 -0.59794 4.84447 0.00000 -1.12870
28 5PX 0.00000 0.20734 -0.00257 0.00000 -0.08192
29 5PY 0.00000 -0.13808 0.13688 0.00000 -0.04252
30 5PZ 0.14851 0.00000 0.00000 0.01801 0.00000
31 6PX 0.00000 1.00392 -0.05475 0.00000 -0.85807
32 6PY 0.00000 -0.45827 0.96740 0.00000 -0.03928
33 6PZ 0.94122 0.00000 0.00000 -0.41802 0.00000
34 7PX 0.00000 0.26223 -0.17103 0.00000 -1.23401
35 7PY 0.00000 0.06812 0.66415 0.00000 -0.39210
36 7PZ 0.88553 0.00000 0.00000 -0.68326 0.00000
37 8D 0 0.00000 0.00164 -0.01448 0.00000 0.01015
38 8D+1 -0.01170 0.00000 0.00000 -0.00295 0.00000
39 8D-1 -0.02228 0.00000 0.00000 0.00494 0.00000
40 8D+2 0.00000 0.00224 -0.02938 0.00000 0.00555
41 8D-2 0.00000 -0.02208 -0.00153 0.00000 0.01927
42 9D 0 0.00000 0.04656 0.02734 0.00000 -0.09048
43 9D+1 -0.00366 0.00000 0.00000 -0.09755 0.00000
44 9D-1 0.17729 0.00000 0.00000 -0.48655 0.00000
45 9D+2 0.00000 0.02537 -0.02964 0.00000 -0.00998
46 9D-2 0.00000 0.10091 -0.09922 0.00000 -0.57192
47 3 H 1S 0.00000 -0.19937 0.24185 0.00000 -0.41304
48 2S 0.00000 -0.68505 -1.61362 0.00000 5.49752
49 3S 0.00000 0.24014 1.02433 0.00000 0.68886
50 4PX 0.00000 0.03394 -0.03916 0.00000 0.14100
51 4PY 0.00000 -0.05651 0.03376 0.00000 -0.14250
52 4PZ 0.00698 0.00000 0.00000 -0.04296 0.00000
53 5PX 0.00000 -0.21103 -0.63782 0.00000 0.50216
54 5PY 0.00000 2.37275 0.24120 0.00000 -1.81924
55 5PZ -1.40366 0.00000 0.00000 -1.03995 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 0.90867 0.97850 1.13725 1.15584 1.21563
1 1 C 1S -0.10311 0.00132 0.00000 -0.00494 0.00000
2 2S 0.27110 0.49445 0.00000 -0.39631 0.00000
3 3S -1.43763 -2.58747 0.00000 3.99621 0.00000
4 4S -1.12897 -1.91093 0.00000 0.70112 0.00000
5 5PX 0.05786 0.17028 0.00000 -0.16329 0.00000
6 5PY -0.61744 0.43780 0.00000 -0.30194 0.00000
7 5PZ 0.00000 0.00000 -0.09348 0.00000 -0.53370
8 6PX -0.03103 -1.55720 0.00000 -0.29003 0.00000
9 6PY 0.94736 2.43297 0.00000 -0.05426 0.00000
10 6PZ 0.00000 0.00000 0.84721 0.00000 -0.11861
11 7PX 0.20420 0.25526 0.00000 -0.02101 0.00000
12 7PY -0.27675 0.37793 0.00000 -0.16358 0.00000
13 7PZ 0.00000 0.00000 0.20353 0.00000 -0.41829
14 8D 0 0.11835 0.05501 0.00000 -0.09485 0.00000
15 8D+1 0.00000 0.00000 0.04042 0.00000 0.02634
16 8D-1 0.00000 0.00000 0.02426 0.00000 -0.19143
17 8D+2 0.19189 -0.14303 0.00000 0.13968 0.00000
18 8D-2 0.02294 0.19600 0.00000 -0.12246 0.00000
19 9D 0 -0.22687 0.39916 0.00000 0.42107 0.00000
20 9D+1 0.00000 0.00000 -1.04605 0.00000 -0.19658
21 9D-1 0.00000 0.00000 0.25650 0.00000 0.48852
22 9D+2 -0.45079 1.44578 0.00000 -1.03785 0.00000
23 9D-2 -0.30955 -0.25595 0.00000 0.23452 0.00000
24 2 O 1S 0.04298 -0.06737 0.00000 0.03253 0.00000
25 2S -0.20519 0.03915 0.00000 -0.05252 0.00000
26 3S 0.06345 2.18200 0.00000 -0.90346 0.00000
27 4S 1.70463 3.93511 0.00000 -1.23508 0.00000
28 5PX -0.02540 0.09281 0.00000 0.03854 0.00000
29 5PY -0.22259 0.12334 0.00000 -0.04682 0.00000
30 5PZ 0.00000 0.00000 0.00578 0.00000 0.39193
31 6PX -0.08371 0.19113 0.00000 -0.05991 0.00000
32 6PY 0.02041 0.77916 0.00000 -0.39744 0.00000
33 6PZ 0.00000 0.00000 0.00506 0.00000 -0.31713
34 7PX -0.11526 -0.13442 0.00000 0.09022 0.00000
35 7PY 1.15901 0.85121 0.00000 -0.22969 0.00000
36 7PZ 0.00000 0.00000 -0.17604 0.00000 0.84529
37 8D 0 -0.01800 0.01242 0.00000 0.00789 0.00000
38 8D+1 0.00000 0.00000 -0.02369 0.00000 -0.00229
39 8D-1 0.00000 0.00000 -0.00026 0.00000 -0.01342
40 8D+2 -0.03597 0.00452 0.00000 -0.02255 0.00000
41 8D-2 0.00275 -0.00460 0.00000 -0.00234 0.00000
42 9D 0 -0.39793 -0.52621 0.00000 -0.75622 0.00000
43 9D+1 0.00000 0.00000 1.18551 0.00000 0.14026
44 9D-1 0.00000 0.00000 -0.18168 0.00000 1.00076
45 9D+2 -0.58393 0.05829 0.00000 0.76897 0.00000
46 9D-2 -0.00108 0.08873 0.00000 0.11072 0.00000
47 3 H 1S -0.07912 -0.77952 0.00000 0.32951 0.00000
48 2S -0.19730 -1.22743 0.00000 -2.22932 0.00000
49 3S 0.44923 0.22661 0.00000 -0.06528 0.00000
50 4PX -0.02489 0.19061 0.00000 -0.12083 0.00000
51 4PY -0.04781 -0.06106 0.00000 0.01363 0.00000
52 4PZ 0.00000 0.00000 0.03949 0.00000 -0.08757
53 5PX -0.04576 0.01857 0.00000 -1.44401 0.00000
54 5PY -0.27566 0.85161 0.00000 0.41054 0.00000
55 5PZ 0.00000 0.00000 -1.00416 0.00000 -0.18281
36 37 38 39 40
V V V V V
Eigenvalues -- 1.21815 1.40185 1.51290 1.54692 1.66366
1 1 C 1S 0.00936 0.02362 0.00000 -0.04789 0.00000
2 2S 0.24921 0.03697 0.00000 -0.94531 0.00000
3 3S -2.94971 -0.59947 0.00000 9.57449 0.00000
4 4S -0.46609 0.78881 0.00000 4.83002 0.00000
5 5PX -0.53208 -0.05639 0.00000 0.12567 0.00000
6 5PY 0.15365 0.22149 0.00000 -0.58852 0.00000
7 5PZ 0.00000 0.00000 0.09464 0.00000 -0.29996
8 6PX 1.29386 2.64893 0.00000 -3.19574 0.00000
9 6PY -1.17770 -5.05609 0.00000 0.81705 0.00000
10 6PZ 0.00000 0.00000 0.09709 0.00000 -0.84689
11 7PX -0.13109 0.36286 0.00000 -1.07833 0.00000
12 7PY -0.09041 -0.79874 0.00000 0.20964 0.00000
13 7PZ 0.00000 0.00000 -0.04693 0.00000 -0.02361
14 8D 0 0.06701 -0.46953 0.00000 0.39043 0.00000
15 8D+1 0.00000 0.00000 0.83816 0.00000 -0.31052
16 8D-1 0.00000 0.00000 -0.11772 0.00000 -0.25368
17 8D+2 -0.10690 -0.34296 0.00000 -0.51162 0.00000
18 8D-2 -0.07859 -0.10771 0.00000 -0.03884 0.00000
19 9D 0 0.03704 0.28571 0.00000 -0.87031 0.00000
20 9D+1 0.00000 0.00000 -0.61931 0.00000 0.00681
21 9D-1 0.00000 0.00000 0.30478 0.00000 1.01851
22 9D+2 -0.26657 -0.80741 0.00000 0.61437 0.00000
23 9D-2 0.43781 0.79832 0.00000 -0.86998 0.00000
24 2 O 1S -0.00196 0.04231 0.00000 0.04197 0.00000
25 2S 0.00936 -0.02674 0.00000 -0.19584 0.00000
26 3S -0.19678 -2.44001 0.00000 -0.88076 0.00000
27 4S -0.45702 -4.82133 0.00000 -3.50884 0.00000
28 5PX 0.31471 -0.07330 0.00000 0.22756 0.00000
29 5PY 0.04940 0.63163 0.00000 0.26509 0.00000
30 5PZ 0.00000 0.00000 -0.19378 0.00000 -0.91570
31 6PX -0.34358 0.03064 0.00000 -0.35124 0.00000
32 6PY 0.03879 -1.98422 0.00000 -1.78768 0.00000
33 6PZ 0.00000 0.00000 0.27314 0.00000 1.83559
34 7PX 0.70097 -0.10387 0.00000 0.34572 0.00000
35 7PY -0.15728 -0.67738 0.00000 -0.70637 0.00000
36 7PZ 0.00000 0.00000 0.01769 0.00000 0.15943
37 8D 0 0.01065 0.03223 0.00000 0.00267 0.00000
38 8D+1 0.00000 0.00000 0.02249 0.00000 -0.00797
39 8D-1 0.00000 0.00000 0.01030 0.00000 0.01671
40 8D+2 0.01324 0.06266 0.00000 -0.02019 0.00000
41 8D-2 -0.00749 0.00318 0.00000 -0.00979 0.00000
42 9D 0 -0.03471 -0.32032 0.00000 0.25216 0.00000
43 9D+1 0.00000 0.00000 -0.02003 0.00000 0.11393
44 9D-1 0.00000 0.00000 -0.08190 0.00000 0.61782
45 9D+2 -0.22674 -0.34150 0.00000 0.35325 0.00000
46 9D-2 0.98815 -0.30768 0.00000 0.04039 0.00000
47 3 H 1S 0.03327 0.59769 0.00000 -0.64801 0.00000
48 2S 3.74720 6.07627 0.00000 -7.83322 0.00000
49 3S 0.06613 0.25072 0.00000 -1.46313 0.00000
50 4PX 0.20696 0.00937 0.00000 -0.03643 0.00000
51 4PY -0.06613 0.03696 0.00000 0.30309 0.00000
52 4PZ 0.00000 0.00000 -0.56298 0.00000 -0.07465
53 5PX 0.82393 1.56228 0.00000 -1.75688 0.00000
54 5PY -0.92270 -0.82568 0.00000 1.22353 0.00000
55 5PZ 0.00000 0.00000 -0.06416 0.00000 -0.13970
41 42 43 44 45
V V V V V
Eigenvalues -- 1.66410 1.79810 1.88095 1.95952 2.13632
1 1 C 1S -0.02285 0.01391 0.00000 -0.00358 -0.21229
2 2S -0.50618 0.52443 0.00000 -0.05881 -1.81630
3 3S 4.30893 -3.41862 0.00000 5.90474 4.01192
4 4S 1.72349 -0.55717 0.00000 1.41482 1.33439
5 5PX -0.05368 0.18026 0.00000 -0.05456 -0.31436
6 5PY -0.16917 -0.07189 0.00000 -0.83391 0.36304
7 5PZ 0.00000 0.00000 -0.54989 0.00000 0.00000
8 6PX -1.51823 3.29577 0.00000 -3.46060 -0.91032
9 6PY 1.39564 -0.89689 0.00000 1.55356 -2.64204
10 6PZ 0.00000 0.00000 -1.02498 0.00000 0.00000
11 7PX -0.28480 0.19947 0.00000 -0.29013 -0.24787
12 7PY 0.10765 0.20433 0.00000 0.26286 0.12245
13 7PZ 0.00000 0.00000 0.18685 0.00000 0.00000
14 8D 0 -0.47135 -0.31337 0.00000 -0.78099 -0.26683
15 8D+1 0.00000 0.00000 0.50906 0.00000 0.00000
16 8D-1 0.00000 0.00000 1.08146 0.00000 0.00000
17 8D+2 0.21966 0.07358 0.00000 -0.07396 -0.46695
18 8D-2 0.61693 -0.20195 0.00000 0.10386 0.53950
19 9D 0 -0.23386 0.26784 0.00000 0.06247 -0.46817
20 9D+1 0.00000 0.00000 -0.12201 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.21410 0.00000 0.00000
22 9D+2 -0.06236 -0.76291 0.00000 1.00051 -0.90700
23 9D-2 -1.32628 -0.84157 0.00000 0.21202 0.40269
24 2 O 1S 0.00451 0.01112 0.00000 0.02876 0.00122
25 2S -0.05664 -0.02023 0.00000 -0.23416 0.83258
26 3S -0.04647 -0.38979 0.00000 -0.02448 -3.63777
27 4S -0.74167 -0.31198 0.00000 -0.48083 -0.97994
28 5PX 0.43958 0.74898 0.00000 -0.36102 -0.08006
29 5PY 0.19442 -0.29400 0.00000 -0.23097 -0.44560
30 5PZ 0.00000 0.00000 -0.18876 0.00000 0.00000
31 6PX -0.63558 -2.14068 0.00000 1.26369 0.82317
32 6PY -0.57899 0.33219 0.00000 -1.02624 0.46283
33 6PZ 0.00000 0.00000 1.40062 0.00000 0.00000
34 7PX -0.08005 -0.13186 0.00000 0.19409 0.23180
35 7PY -0.03943 -0.43818 0.00000 -0.29966 -0.15906
36 7PZ 0.00000 0.00000 0.06134 0.00000 0.00000
37 8D 0 -0.00873 -0.01677 0.00000 -0.05289 0.00526
38 8D+1 0.00000 0.00000 0.01697 0.00000 0.00000
39 8D-1 0.00000 0.00000 -0.05362 0.00000 0.00000
40 8D+2 0.00654 -0.01066 0.00000 -0.04095 0.04248
41 8D-2 -0.01730 -0.02244 0.00000 0.00335 -0.04879
42 9D 0 0.30693 0.00273 0.00000 0.54509 -0.63720
43 9D+1 0.00000 0.00000 -0.13933 0.00000 0.00000
44 9D-1 0.00000 0.00000 1.19388 0.00000 0.00000
45 9D+2 0.08570 -0.03014 0.00000 0.47323 -0.94641
46 9D-2 0.31829 -0.93323 0.00000 0.57591 0.59004
47 3 H 1S -0.61670 0.27389 0.00000 -0.87979 0.28814
48 2S -4.27548 4.03512 0.00000 -5.28828 -1.23540
49 3S -0.47302 0.09330 0.00000 -0.50727 -0.45122
50 4PX -0.33460 0.19031 0.00000 0.52067 -0.08468
51 4PY -0.37227 0.45677 0.00000 0.33050 0.31907
52 4PZ 0.00000 0.00000 0.46694 0.00000 0.00000
53 5PX -1.02170 0.60408 0.00000 -1.46713 -0.40656
54 5PY 0.44194 -1.80858 0.00000 1.42697 0.30853
55 5PZ 0.00000 0.00000 -0.16939 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 2.15669 2.18488 2.36466 2.71057 3.10393
1 1 C 1S 0.00000 -0.16614 -0.06603 0.13119 -0.15572
2 2S 0.00000 -2.14754 -0.86203 0.12928 -1.34640
3 3S 0.00000 5.29903 -0.88632 -2.21534 -5.13327
4 4S 0.00000 0.90738 -0.29172 -0.18248 -2.23026
5 5PX 0.00000 0.56018 -0.26928 0.51589 0.34159
6 5PY 0.00000 0.21502 0.79183 -0.62246 0.58740
7 5PZ 0.07893 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 -0.94140 -1.66694 0.89067 0.02785
9 6PY 0.00000 1.07576 2.59570 -1.58381 2.55542
10 6PZ 0.78597 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.08688 -0.16780 0.19804 0.18785
12 7PY 0.00000 0.13218 0.18389 -0.12615 0.15797
13 7PZ 0.12858 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 -0.01821 0.30661 0.68272 0.13962
15 8D+1 0.68118 0.00000 0.00000 0.00000 0.00000
16 8D-1 -0.97811 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.26955 1.24341 -0.03124 -0.47636
18 8D-2 0.00000 -0.77549 0.31262 1.31182 0.51846
19 9D 0 0.00000 -0.54910 -0.06911 0.06525 0.44459
20 9D+1 -0.31413 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.09498 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.68325 0.22599 -0.27501 0.77186
23 9D-2 0.00000 -1.00858 0.03234 0.46252 0.11197
24 2 O 1S 0.00000 -0.02177 -0.04627 0.01519 -0.08862
25 2S 0.00000 0.42952 -0.37510 0.62872 -2.12918
26 3S 0.00000 -0.96285 3.11797 -1.20506 5.50011
27 4S 0.00000 0.59300 2.06146 -0.65986 3.67413
28 5PX 0.00000 0.12298 -0.07236 0.05859 0.01415
29 5PY 0.00000 0.07383 0.50220 0.19388 -0.46980
30 5PZ -0.06739 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 -1.18783 0.67886 0.67412 0.24435
32 6PY 0.00000 0.64062 1.46036 -0.56066 2.99115
33 6PZ -0.59378 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 -0.30008 0.24489 0.03981 -0.08764
35 7PY 0.00000 0.36167 0.63183 -0.14888 0.80643
36 7PZ -0.11399 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00000 0.03209 0.03720 0.01167 0.22097
38 8D+1 0.03298 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.05902 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.05401 0.11124 -0.08359 0.24286
41 8D-2 0.00000 0.08268 -0.05819 -0.12340 -0.05888
42 9D 0 0.00000 -0.31224 -0.21125 0.01104 -0.69823
43 9D+1 -0.14687 0.00000 0.00000 0.00000 0.00000
44 9D-1 -0.65727 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 -0.67567 -0.58730 0.33675 -0.98314
46 9D-2 0.00000 -0.81171 0.49553 0.62058 0.22000
47 3 H 1S 0.00000 -0.64735 -0.35659 1.63434 0.80872
48 2S 0.00000 -4.65761 -2.58621 2.83992 0.18617
49 3S 0.00000 -0.38345 -0.02774 0.03783 0.47275
50 4PX 0.00000 0.29635 0.24201 1.33904 0.48400
51 4PY 0.00000 -0.46258 0.79584 -0.56226 -0.52871
52 4PZ 1.00793 0.00000 0.00000 0.00000 0.00000
53 5PX 0.00000 -1.88333 -0.72977 0.53815 0.09995
54 5PY 0.00000 0.69175 0.11336 -0.37275 0.20866
55 5PZ -0.73777 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 3.61545 3.61853 3.71001 3.76921 4.04827
1 1 C 1S 0.00000 -0.00298 0.00000 -0.01702 0.01265
2 2S 0.00000 0.01280 0.00000 -0.03679 -0.75818
3 3S 0.00000 0.73742 0.00000 1.95290 -2.14138
4 4S 0.00000 -0.03769 0.00000 0.59929 -0.91142
5 5PX 0.00000 -0.07756 0.00000 -0.05963 0.08225
6 5PY 0.00000 0.03595 0.00000 0.01069 0.96304
7 5PZ 0.02180 0.00000 -0.00350 0.00000 0.00000
8 6PX 0.00000 -0.06981 0.00000 -1.39974 -0.49571
9 6PY 0.00000 -0.13661 0.00000 0.52591 2.63554
10 6PZ -0.20911 0.00000 0.50329 0.00000 0.00000
11 7PX 0.00000 0.06366 0.00000 -0.32530 -0.00545
12 7PY 0.00000 -0.03874 0.00000 0.04676 0.26595
13 7PZ -0.05168 0.00000 0.15285 0.00000 0.00000
14 8D 0 0.00000 -0.09353 0.00000 -0.12753 0.33497
15 8D+1 -0.08121 0.00000 -0.02548 0.00000 0.00000
16 8D-1 0.02609 0.00000 0.29084 0.00000 0.00000
17 8D+2 0.00000 0.07258 0.00000 0.02136 0.52466
18 8D-2 0.00000 -0.08435 0.00000 -0.53738 0.10444
19 9D 0 0.00000 0.19366 0.00000 -0.11611 0.18791
20 9D+1 0.37269 0.00000 0.01432 0.00000 0.00000
21 9D-1 -0.11170 0.00000 -0.41414 0.00000 0.00000
22 9D+2 0.00000 -0.24994 0.00000 0.18779 0.50905
23 9D-2 0.00000 0.10457 0.00000 0.23833 -0.18387
24 2 O 1S 0.00000 0.00513 0.00000 0.00295 -0.06700
25 2S 0.00000 0.10924 0.00000 0.04756 -0.79905
26 3S 0.00000 -0.37372 0.00000 -0.11628 3.88824
27 4S 0.00000 -0.10216 0.00000 -0.05883 2.21157
28 5PX 0.00000 -0.01350 0.00000 -0.11685 0.01002
29 5PY 0.00000 0.01262 0.00000 0.01213 0.17855
30 5PZ 0.00625 0.00000 0.09292 0.00000 0.00000
31 6PX 0.00000 0.02916 0.00000 0.24311 0.01405
32 6PY 0.00000 -0.09918 0.00000 -0.20460 1.80819
33 6PZ -0.01171 0.00000 -0.29814 0.00000 0.00000
34 7PX 0.00000 -0.01125 0.00000 0.43518 -0.03393
35 7PY 0.00000 0.00306 0.00000 0.02143 0.23850
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46 47 48 49 50
46 9D-2 0.00043
47 3 H 1S -0.00334 0.21009
48 2S -0.00287 0.09908 0.05800
49 3S -0.00011 0.01057 0.00552 0.00068
50 4PX -0.00022 0.01072 0.00395 0.00051 0.00103
51 4PY 0.00021 -0.00991 -0.00436 -0.00038 -0.00048
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PX -0.00053 0.00259 0.00325 0.00024 0.00041
54 5PY 0.00089 -0.00669 -0.00577 -0.00038 -0.00082
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 4PY 0.00058
52 4PZ 0.00000 0.00009
53 5PX -0.00003 0.00000 0.00101
54 5PY 0.00023 0.00000 -0.00150 0.00243
55 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00008
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03047
2 2S -0.05603 0.16645
3 3S -0.07077 0.12340 0.11148
4 4S -0.00362 0.00252 0.00170 0.00411
5 5PX 0.01051 -0.02349 0.01394 0.00812 0.09656
6 5PY 0.00123 -0.01416 0.00962 -0.02682 -0.03923
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00805 -0.00663 -0.00025 0.00031 0.01119
9 6PY -0.01242 0.01725 0.01992 -0.00555 0.00074
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00194 -0.00240 -0.00291 -0.00048 -0.00343
12 7PY 0.00005 -0.00135 -0.00142 -0.00010 -0.00007
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00209 -0.00666 -0.00393 -0.00081 0.00009
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00285 -0.00828 -0.00417 -0.00268 -0.00462
18 8D-2 0.00225 -0.00576 -0.01083 0.00103 -0.00957
19 9D 0 -0.00005 0.00237 0.00115 0.00016 -0.00037
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 -0.00009 0.00118 0.00098 0.00130 0.00622
23 9D-2 0.00081 0.00079 0.00186 0.00021 0.00318
24 2 O 1S 0.00692 -0.01116 0.01087 0.00353 -0.00270
25 2S -0.01217 0.01952 -0.01380 -0.00263 0.00571
26 3S 0.00159 -0.02010 -0.04388 -0.01137 0.00164
27 4S 0.00758 -0.02093 -0.01343 -0.00763 -0.00108
28 5PX -0.01682 0.03582 0.09649 -0.00050 0.14215
29 5PY -0.04982 0.12208 0.08467 0.03049 0.01908
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX -0.01309 0.02769 0.06850 -0.00045 0.09666
32 6PY -0.02351 0.05118 0.03712 0.01327 0.00528
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX -0.00311 0.00657 0.01107 -0.00048 0.01051
35 7PY 0.00126 -0.00307 -0.00039 -0.00044 0.00234
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00146 -0.00383 -0.00230 -0.00080 -0.00057
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39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00272 -0.00721 -0.00444 -0.00145 -0.00096
41 8D-2 -0.00024 0.00048 0.00314 0.00019 0.00645
42 9D 0 0.00093 0.00000 -0.00020 0.00049 0.00175
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44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00145 0.00000 -0.00076 0.00068 0.00174
46 9D-2 -0.00044 0.00053 0.00278 0.00029 0.00602
47 3 H 1S -0.04855 0.10195 0.07312 -0.01631 -0.07500
48 2S 0.00537 0.01475 0.00445 -0.00999 -0.04731
49 3S -0.00018 0.00234 0.00222 -0.00141 -0.00314
50 4PX -0.00496 0.00923 0.00619 -0.00110 -0.00642
51 4PY 0.00336 -0.00671 -0.00406 0.00032 0.00397
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PX 0.00538 -0.00346 -0.00530 -0.00117 -0.00820
54 5PY -0.00281 0.00173 0.00548 0.00149 0.01411
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.20516
7 5PZ 0.00000 0.09509
8 6PX 0.00150 0.00000 0.00164
9 6PY 0.03978 0.00000 0.00058 0.01330
10 6PZ 0.00000 0.04213 0.00000 0.00000 0.01866
11 7PX 0.00269 0.00000 -0.00029 -0.00021 0.00000
12 7PY -0.00023 0.00000 -0.00003 -0.00004 0.00000
13 7PZ 0.00000 -0.00036 0.00000 0.00000 -0.00016
14 8D 0 0.00686 0.00000 0.00038 0.00047 0.00000
15 8D+1 0.00000 -0.00098 0.00000 0.00000 -0.00043
16 8D-1 0.00000 -0.01537 0.00000 0.00000 -0.00681
17 8D+2 0.02175 0.00000 0.00033 0.00274 0.00000
18 8D-2 -0.01166 0.00000 -0.00140 -0.00480 0.00000
19 9D 0 -0.00206 0.00000 -0.00019 0.00000 0.00000
20 9D+1 0.00000 -0.00274 0.00000 0.00000 -0.00121
21 9D-1 0.00000 0.00338 0.00000 0.00000 0.00150
22 9D+2 -0.01081 0.00000 0.00033 -0.00098 0.00000
23 9D-2 -0.00061 0.00000 0.00037 0.00037 0.00000
24 2 O 1S 0.02720 0.00000 0.00289 -0.00902 0.00000
25 2S -0.05596 0.00000 -0.00491 0.00872 0.00000
26 3S -0.00736 0.00000 -0.00396 0.01770 0.00000
27 4S 0.04497 0.00000 0.00096 0.01053 0.00000
28 5PX 0.04647 0.00000 0.01797 0.03572 0.00000
29 5PY -0.18984 0.00000 -0.00390 -0.03295 0.00000
30 5PZ 0.00000 0.16003 0.00000 0.00000 0.07090
31 6PX 0.03260 0.00000 0.01217 0.02503 0.00000
32 6PY -0.07651 0.00000 -0.00155 -0.01519 0.00000
33 6PZ 0.00000 0.11183 0.00000 0.00000 0.04955
34 7PX 0.00739 0.00000 0.00136 0.00411 0.00000
35 7PY 0.00494 0.00000 0.00054 0.00081 0.00000
36 7PZ 0.00000 0.01357 0.00000 0.00000 0.00601
37 8D 0 0.00596 0.00000 0.00018 0.00077 0.00000
38 8D+1 0.00000 -0.00011 0.00000 0.00000 -0.00005
39 8D-1 0.00000 0.00811 0.00000 0.00000 0.00360
40 8D+2 0.01058 0.00000 0.00033 0.00134 0.00000
41 8D-2 0.00038 0.00000 0.00079 0.00104 0.00000
42 9D 0 -0.00406 0.00000 0.00007 -0.00057 0.00000
43 9D+1 0.00000 -0.00002 0.00000 0.00000 -0.00001
44 9D-1 0.00000 0.00864 0.00000 0.00000 0.00383
45 9D+2 -0.00618 0.00000 -0.00001 -0.00094 0.00000
46 9D-2 -0.00073 0.00000 0.00070 0.00077 0.00000
47 3 H 1S 0.11693 0.00000 -0.00796 0.03166 0.00000
48 2S 0.06816 0.00000 -0.00403 0.01123 0.00000
49 3S 0.01004 0.00000 -0.00016 0.00236 0.00000
50 4PX 0.00749 0.00000 -0.00078 0.00224 0.00000
51 4PY -0.00166 0.00000 0.00059 -0.00087 0.00000
52 4PZ 0.00000 0.00285 0.00000 0.00000 0.00126
53 5PX 0.00635 0.00000 -0.00074 -0.00010 0.00000
54 5PY -0.00879 0.00000 0.00138 0.00039 0.00000
55 5PZ 0.00000 -0.00282 0.00000 0.00000 -0.00125
11 12 13 14 15
11 7PX 0.00019
12 7PY 0.00003 0.00004
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00016 0.00002 0.00000 0.00048
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
16 8D-1 0.00000 0.00000 0.00006 0.00000 0.00016
17 8D+2 0.00044 -0.00002 0.00000 0.00102 0.00000
18 8D-2 0.00043 0.00012 0.00000 -0.00021 0.00000
19 9D 0 -0.00004 0.00001 0.00000 -0.00017 0.00000
20 9D+1 0.00000 0.00000 0.00001 0.00000 0.00003
21 9D-1 0.00000 0.00000 -0.00001 0.00000 -0.00003
22 9D+2 -0.00031 0.00006 0.00000 -0.00041 0.00000
23 9D-2 -0.00014 -0.00002 0.00000 -0.00003 0.00000
24 2 O 1S 0.00042 -0.00134 0.00000 0.00237 0.00000
25 2S -0.00102 0.00243 0.00000 -0.00442 0.00000
26 3S 0.00010 0.00322 0.00000 -0.00187 0.00000
27 4S 0.00062 0.00054 0.00000 0.00183 0.00000
28 5PX -0.00597 -0.00089 0.00000 0.00081 0.00000
29 5PY -0.00388 -0.00197 0.00000 -0.00941 0.00000
30 5PZ 0.00000 0.00000 -0.00060 0.00000 -0.00164
31 6PX -0.00412 -0.00063 0.00000 0.00046 0.00000
32 6PY -0.00150 -0.00106 0.00000 -0.00367 0.00000
33 6PZ 0.00000 0.00000 -0.00042 0.00000 -0.00115
34 7PX -0.00050 -0.00011 0.00000 0.00004 0.00000
35 7PY -0.00001 -0.00002 0.00000 0.00030 0.00000
36 7PZ 0.00000 0.00000 -0.00005 0.00000 -0.00014
37 8D 0 0.00012 0.00002 0.00000 0.00033 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 -0.00003 0.00000 -0.00008
40 8D+2 0.00022 0.00005 0.00000 0.00059 0.00000
41 8D-2 -0.00026 -0.00003 0.00000 0.00003 0.00000
42 9D 0 -0.00009 0.00002 0.00000 -0.00014 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 -0.00003 0.00000 -0.00009
45 9D+2 -0.00009 0.00004 0.00000 -0.00022 0.00000
46 9D-2 -0.00025 -0.00002 0.00000 -0.00002 0.00000
47 3 H 1S 0.00140 -0.00084 0.00000 -0.00042 0.00000
48 2S 0.00185 -0.00012 0.00000 0.00140 0.00000
49 3S 0.00012 -0.00001 0.00000 0.00020 0.00000
50 4PX 0.00010 -0.00007 0.00000 -0.00014 0.00000
51 4PY -0.00003 0.00004 0.00000 0.00022 0.00000
52 4PZ 0.00000 0.00000 -0.00001 0.00000 -0.00003
53 5PX 0.00042 0.00005 0.00000 0.00028 0.00000
54 5PY -0.00062 -0.00001 0.00000 -0.00030 0.00000
55 5PZ 0.00000 0.00000 0.00001 0.00000 0.00003
16 17 18 19 20
16 8D-1 0.00248
17 8D+2 0.00000 0.00274
18 8D-2 0.00000 -0.00073 0.00286
19 9D 0 0.00000 -0.00036 0.00009 0.00008
20 9D+1 0.00044 0.00000 0.00000 0.00000 0.00008
21 9D-1 -0.00055 0.00000 0.00000 0.00000 -0.00010
22 9D+2 0.00000 -0.00138 -0.00004 0.00015 0.00000
23 9D-2 0.00000 -0.00015 -0.00048 0.00000 0.00000
24 2 O 1S 0.00000 0.00622 -0.00149 -0.00220 0.00000
25 2S 0.00000 -0.01166 0.00288 0.00296 0.00000
26 3S 0.00000 -0.00614 0.00163 0.00248 0.00000
27 4S 0.00000 0.00446 -0.00257 -0.00031 0.00000
28 5PX 0.00000 0.00031 -0.02796 -0.00063 0.00000
29 5PY 0.00000 -0.02192 0.00648 0.00223 0.00000
30 5PZ -0.02587 0.00000 0.00000 0.00000 -0.00461
31 6PX 0.00000 0.00015 -0.01932 -0.00039 0.00000
32 6PY 0.00000 -0.00834 0.00285 0.00071 0.00000
33 6PZ -0.01808 0.00000 0.00000 0.00000 -0.00322
34 7PX 0.00000 0.00024 -0.00267 -0.00004 0.00000
35 7PY 0.00000 0.00064 -0.00060 -0.00012 0.00000
36 7PZ -0.00219 0.00000 0.00000 0.00000 -0.00039
37 8D 0 0.00000 0.00077 -0.00021 -0.00010 0.00000
38 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000
39 8D-1 -0.00131 0.00000 0.00000 0.00000 -0.00023
40 8D+2 0.00000 0.00137 -0.00035 -0.00019 0.00000
41 8D-2 0.00000 -0.00010 -0.00104 -0.00003 0.00000
42 9D 0 0.00000 -0.00047 0.00010 0.00005 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 -0.00140 0.00000 0.00000 0.00000 -0.00025
45 9D+2 0.00000 -0.00072 0.00029 0.00009 0.00000
46 9D-2 0.00000 -0.00022 -0.00088 -0.00001 0.00000
47 3 H 1S 0.00000 0.00840 -0.00569 0.00052 0.00000
48 2S 0.00000 0.00701 0.00008 -0.00027 0.00000
49 3S 0.00000 0.00091 -0.00058 -0.00004 0.00000
50 4PX 0.00000 0.00044 -0.00029 0.00008 0.00000
51 4PY 0.00000 0.00008 -0.00002 -0.00010 0.00000
52 4PZ -0.00046 0.00000 0.00000 0.00000 -0.00008
53 5PX 0.00000 0.00091 0.00089 -0.00006 0.00000
54 5PY 0.00000 -0.00127 -0.00145 0.00007 0.00000
55 5PZ 0.00046 0.00000 0.00000 0.00000 0.00008
21 22 23 24 25
21 9D-1 0.00012
22 9D+2 0.00000 0.00093
23 9D-2 0.00000 0.00018 0.00013
24 2 O 1S 0.00000 -0.00568 0.00010 1.04493
25 2S 0.00000 0.00842 -0.00013 -0.09035 0.22795
26 3S 0.00000 0.00698 -0.00052 -0.12972 0.25617
27 4S 0.00000 -0.00115 -0.00009 -0.01500 0.02460
28 5PX 0.00000 0.00566 0.00591 0.00262 -0.00629
29 5PY 0.00000 0.00739 0.00118 0.02103 -0.04729
30 5PZ 0.00569 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00385 0.00405 0.00143 -0.00392
32 6PY 0.00000 0.00230 0.00043 0.01454 -0.04104
33 6PZ 0.00398 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00029 0.00050 0.00058 -0.00119
35 7PY 0.00000 -0.00019 0.00008 0.00124 -0.00411
36 7PZ 0.00048 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00000 -0.00032 -0.00003 0.00064 -0.00173
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00029 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 -0.00055 -0.00006 0.00122 -0.00275
41 8D-2 0.00000 0.00031 0.00025 0.00003 -0.00015
42 9D 0 0.00000 0.00030 0.00004 -0.00089 0.00262
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00031 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00043 0.00003 -0.00161 0.00466
46 9D-2 0.00000 0.00035 0.00023 -0.00035 0.00055
47 3 H 1S 0.00000 -0.00750 -0.00119 0.00623 -0.01573
48 2S 0.00000 -0.00510 -0.00127 0.00868 -0.01621
49 3S 0.00000 -0.00051 -0.00005 -0.00024 -0.00069
50 4PX 0.00000 -0.00052 -0.00011 -0.00012 -0.00022
51 4PY 0.00000 0.00018 0.00007 0.00087 -0.00110
52 4PZ 0.00010 0.00000 0.00000 0.00000 0.00000
53 5PX 0.00000 -0.00069 -0.00031 0.00057 -0.00104
54 5PY 0.00000 0.00117 0.00050 -0.00271 0.00486
55 5PZ -0.00010 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.31432
27 4S 0.04757 0.01918
28 5PX -0.00323 0.01602 0.31113
29 5PY -0.13973 -0.07349 -0.02094 0.30442
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34 7PX -0.00096 0.00168 0.02752 -0.00244 0.00000
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48 2S -0.00422 0.01107 -0.03783 -0.05025 0.00000
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31 32 33 34 35
31 6PX 0.14722
32 6PY -0.00812 0.06224
33 6PZ 0.00000 0.00000 0.13153
34 7PX 0.01901 -0.00127 0.00000 0.00258
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41 8D-2 0.00052
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46 47 48 49 50
46 9D-2 0.00042
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50 4PX -0.00024 0.01221 0.00488 0.00058 0.00099
51 4PY 0.00016 -0.00658 -0.00229 -0.00023 -0.00057
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PX -0.00056 0.00467 0.00455 0.00033 0.00035
54 5PY 0.00093 -0.00940 -0.00746 -0.00050 -0.00075
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 4PY 0.00038
52 4PZ 0.00000 0.00009
53 5PX -0.00015 0.00000 0.00093
54 5PY 0.00039 0.00000 -0.00140 0.00230
55 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00008
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06739
2 2S -0.02645 0.37371
3 3S -0.03079 0.25771 0.36143
4 4S -0.00089 0.00712 0.01914 0.01158
5 5PX 0.00000 0.00000 0.00000 0.00000 0.38261
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.08694
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00285
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 -0.00051 0.00145 0.00030 0.00000
25 2S -0.00023 0.00620 -0.01190 -0.00158 0.00000
26 3S 0.00048 -0.01901 -0.05828 -0.01173 0.00000
27 4S 0.00107 -0.01645 -0.01641 -0.01209 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 0.01451
29 5PY -0.00219 0.04881 0.01918 0.00184 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 0.02369
32 6PY -0.00681 0.05418 0.02709 0.00389 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00423
35 7PY 0.00023 -0.00285 -0.00137 -0.00046 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 -0.00006 0.00066 0.00008 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 -0.00022 0.00223 0.00032 0.00001 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00258
42 9D 0 -0.00021 0.00007 0.00010 -0.00001 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 -0.00059 0.00035 0.00056 -0.00002 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00642
47 3 H 1S -0.00361 0.04907 0.02594 -0.01550 0.07821
48 2S 0.00195 -0.00004 -0.03285 -0.02069 0.02757
49 3S 0.00002 0.00071 0.00028 -0.00305 0.00032
50 4PX -0.00074 0.00627 0.00297 -0.00009 0.00221
51 4PY -0.00027 0.00227 0.00039 -0.00005 0.00399
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PX 0.00114 -0.00245 -0.00365 -0.00041 -0.00108
54 5PY 0.00036 -0.00036 -0.00225 -0.00036 0.00334
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.46225
7 5PZ 0.00000 0.19017
8 6PX 0.00000 0.00000 0.10883
9 6PY 0.05690 0.00000 0.00000 0.04132
10 6PZ 0.00000 0.04472 0.00000 0.00000 0.03733
11 7PX 0.00000 0.00000 0.01110 0.00000 0.00000
12 7PY 0.00023 0.00000 0.00000 0.00059 0.00000
13 7PZ 0.00000 -0.00011 0.00000 0.00000 -0.00019
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S -0.00298 0.00000 0.00000 0.00150 0.00000
25 2S 0.03540 0.00000 0.00000 -0.00603 0.00000
26 3S 0.00915 0.00000 0.00000 -0.01903 0.00000
27 4S -0.01235 0.00000 0.00000 -0.00942 0.00000
28 5PX 0.00000 0.00000 -0.01045 0.00000 0.00000
29 5PY 0.11518 0.00000 0.00000 0.00378 0.00000
30 5PZ 0.00000 0.03198 0.00000 0.00000 0.02184
31 6PX 0.00000 0.00000 -0.03376 0.00000 0.00000
32 6PY 0.04323 0.00000 0.00000 -0.00068 0.00000
33 6PZ 0.00000 0.06716 0.00000 0.00000 0.05479
34 7PX 0.00000 0.00000 -0.01904 0.00000 0.00000
35 7PY 0.00068 0.00000 0.00000 0.00038 0.00000
36 7PZ 0.00000 0.00529 0.00000 0.00000 0.00786
37 8D 0 0.00139 0.00000 0.00000 -0.00003 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00284 0.00000 0.00000 0.00065
40 8D+2 0.00419 0.00000 0.00000 -0.00010 0.00000
41 8D-2 0.00000 0.00000 0.00027 0.00000 0.00000
42 9D 0 -0.00018 0.00000 0.00000 0.00015 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00822 0.00000 0.00000 0.00305
45 9D+2 -0.00050 0.00000 0.00000 0.00046 0.00000
46 9D-2 0.00000 0.00000 0.00099 0.00000 0.00000
47 3 H 1S 0.03770 0.00000 0.04314 0.01096 0.00000
48 2S 0.01210 0.00000 0.02489 0.00142 0.00000
49 3S 0.00035 0.00000 0.00048 0.00030 0.00000
50 4PX 0.00465 0.00000 0.00003 0.00078 0.00000
51 4PY 0.00000 0.00000 0.00086 -0.00001 0.00000
52 4PZ 0.00000 0.00114 0.00000 0.00000 0.00071
53 5PX 0.00212 0.00000 0.00054 0.00019 0.00000
54 5PY -0.00407 0.00000 -0.00022 -0.00035 0.00000
55 5PZ 0.00000 -0.00168 0.00000 0.00000 -0.00179
11 12 13 14 15
11 7PX 0.00383
12 7PY 0.00000 0.00016
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00105
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 -0.00017 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00003
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 O 1S 0.00000 0.00008 0.00000 -0.00029 0.00000
25 2S 0.00000 -0.00081 0.00000 0.00196 0.00000
26 3S 0.00000 -0.00207 0.00000 0.00059 0.00000
27 4S 0.00000 -0.00055 0.00000 -0.00007 0.00000
28 5PX -0.00181 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 -0.00017 0.00000 0.00262 0.00000
30 5PZ 0.00000 0.00000 -0.00007 0.00000 0.00000
31 6PX -0.00726 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 -0.00051 0.00000 -0.00016 0.00000
33 6PZ 0.00000 0.00000 -0.00026 0.00000 0.00000
34 7PX -0.00547 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 -0.00005 0.00000 0.00002 0.00000
36 7PZ 0.00000 0.00000 -0.00008 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00008 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 -0.00002 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 -0.00006 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00009 0.00000
46 9D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00226 -0.00052 0.00000 0.00061 0.00000
48 2S 0.00183 -0.00038 0.00000 -0.00006 0.00000
49 3S 0.00010 -0.00002 0.00000 0.00000 0.00000
50 4PX 0.00005 0.00000 0.00000 0.00002 0.00000
51 4PY 0.00001 0.00002 0.00000 0.00003 0.00000
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00002
53 5PX 0.00059 0.00001 0.00000 0.00003 0.00000
54 5PY -0.00014 -0.00006 0.00000 0.00003 0.00000
55 5PZ 0.00000 0.00000 0.00001 0.00000 -0.00001
16 17 18 19 20
16 8D-1 0.00497
17 8D+2 0.00000 0.00552
18 8D-2 0.00000 0.00000 0.00878
19 9D 0 0.00000 0.00000 0.00000 0.00016
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00016
21 9D-1 -0.00055 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.00144 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00081 0.00000 0.00000
24 2 O 1S 0.00000 -0.00129 0.00000 0.00020 0.00000
25 2S 0.00000 0.00874 0.00000 -0.00113 0.00000
26 3S 0.00000 0.00307 0.00000 -0.00104 0.00000
27 4S 0.00000 -0.00030 0.00000 0.00004 0.00000
28 5PX 0.00000 0.00000 0.01989 0.00000 0.00000
29 5PY 0.00000 0.01025 0.00000 0.00020 0.00000
30 5PZ 0.01399 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.02039 0.00000 0.00000
32 6PY 0.00000 -0.00061 0.00000 0.00025 0.00000
33 6PZ 0.01387 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00091 0.00000 0.00000
35 7PY 0.00000 0.00007 0.00000 -0.00004 0.00000
36 7PZ 0.00037 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00000 -0.00003 0.00000 -0.00001 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00086 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00025 0.00000 0.00002 0.00000
41 8D-2 0.00000 0.00000 0.00061 0.00000 0.00000
42 9D 0 0.00000 0.00018 0.00000 0.00003 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00094 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 -0.00003 0.00000
46 9D-2 0.00000 0.00000 0.00053 0.00000 0.00000
47 3 H 1S 0.00000 0.00196 0.00777 -0.00014 0.00000
48 2S 0.00000 0.00035 0.00052 0.00009 0.00000
49 3S 0.00000 0.00000 0.00001 0.00000 0.00000
50 4PX 0.00000 -0.00015 0.00005 0.00001 0.00000
51 4PY 0.00000 -0.00009 -0.00003 0.00001 0.00000
52 4PZ -0.00022 0.00000 0.00000 0.00000 0.00005
53 5PX 0.00000 -0.00029 0.00009 -0.00002 0.00000
54 5PY 0.00000 0.00039 0.00045 -0.00002 0.00000
55 5PZ 0.00012 0.00000 0.00000 0.00000 -0.00008
21 22 23 24 25
21 9D-1 0.00024
22 9D+2 0.00000 0.00212
23 9D-2 0.00000 0.00000 0.00239
24 2 O 1S 0.00000 0.00090 0.00000 2.09006
25 2S 0.00000 -0.00579 0.00000 -0.04079 0.45698
26 3S 0.00000 -0.00543 0.00000 -0.04781 0.40711
27 4S 0.00000 0.00031 0.00000 -0.00209 0.01897
28 5PX 0.00000 0.00000 0.00069 0.00000 0.00000
29 5PY 0.00000 0.00129 0.00000 0.00000 0.00000
30 5PZ -0.00267 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00249 0.00000 0.00000
32 6PY 0.00000 0.00173 0.00000 0.00000 0.00000
33 6PZ -0.00491 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00125 0.00000 0.00000
35 7PY 0.00000 -0.00008 0.00000 0.00000 0.00000
36 7PZ -0.00034 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00000 0.00004 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 -0.00002 0.00000 0.00000
42 9D 0 0.00000 -0.00013 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00010 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
47 3 H 1S 0.00000 -0.00151 0.00442 0.00000 -0.00019
48 2S 0.00000 -0.00059 0.00173 0.00025 -0.00281
49 3S 0.00000 -0.00001 0.00001 -0.00001 -0.00014
50 4PX 0.00000 0.00029 0.00000 0.00000 0.00000
51 4PY 0.00000 -0.00003 -0.00016 0.00000 0.00002
52 4PZ 0.00004 0.00000 0.00000 0.00000 0.00000
53 5PX 0.00000 0.00064 -0.00004 0.00002 -0.00024
54 5PY 0.00000 -0.00091 -0.00017 0.00019 -0.00201
55 5PZ -0.00006 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.63085
27 4S 0.06909 0.03845
28 5PX 0.00000 0.00000 0.72433
29 5PY 0.00000 0.00000 0.00000 0.61605
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.53865
31 6PX 0.00000 0.00000 0.25662 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.13807 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.18869
34 7PX 0.00000 0.00000 0.01129 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 -0.00129 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00597
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.00062 0.00466 -0.00030 -0.00064 0.00000
48 2S -0.00037 0.00986 0.00084 -0.00496 0.00000
49 3S 0.00096 0.00258 -0.00007 -0.00030 0.00000
50 4PX -0.00004 0.00005 0.00001 -0.00002 0.00000
51 4PY 0.00007 -0.00008 0.00001 0.00007 0.00000
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
53 5PX 0.00045 0.00063 -0.00027 -0.00115 0.00000
54 5PY -0.00252 0.00074 0.00310 -0.00134 0.00000
55 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00041
31 32 33 34 35
31 6PX 0.36354
32 6PY 0.00000 0.12712
33 6PZ 0.00000 0.00000 0.26305
34 7PX 0.03642 0.00000 0.00000 0.01477
35 7PY 0.00000 -0.00205 0.00000 0.00000 0.00060
36 7PZ 0.00000 0.00000 0.01822 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.00390 -0.00228 0.00000 -0.00512 0.00019
48 2S 0.00174 -0.00865 0.00000 -0.00330 0.00068
49 3S -0.00029 -0.00068 0.00000 -0.00033 0.00012
50 4PX 0.00004 -0.00008 0.00000 -0.00002 -0.00002
51 4PY -0.00002 0.00042 0.00000 -0.00009 -0.00001
52 4PZ 0.00000 0.00000 0.00026 0.00000 0.00000
53 5PX -0.00186 -0.00175 0.00000 -0.00091 -0.00004
54 5PY 0.00810 -0.00141 0.00000 0.00108 -0.00001
55 5PZ 0.00000 0.00000 -0.00145 0.00000 0.00000
36 37 38 39 40
36 7PZ 0.00387
37 8D 0 0.00000 0.00050
38 8D+1 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00138
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00162
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.00012 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00076 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00031
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00000 -0.00001 0.00000 0.00000 -0.00002
48 2S 0.00000 -0.00004 0.00000 0.00000 -0.00008
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 4PZ 0.00008 0.00000 0.00000 0.00000 0.00000
53 5PX 0.00000 0.00000 0.00000 0.00000 -0.00004
54 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
55 5PZ -0.00035 0.00000 0.00000 -0.00002 0.00000
41 42 43 44 45
41 8D-2 0.00105
42 9D 0 0.00000 0.00021
43 9D+1 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00157
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00049
46 9D-2 0.00048 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00007 0.00053 0.00000 0.00000 0.00068
48 2S 0.00011 0.00029 0.00000 0.00000 0.00036
49 3S 0.00000 0.00000 0.00000 0.00000 0.00001
50 4PX 0.00000 0.00002 0.00000 0.00000 0.00006
51 4PY 0.00001 0.00001 0.00000 0.00000 0.00001
52 4PZ 0.00000 0.00000 0.00000 0.00004 0.00000
53 5PX -0.00001 0.00001 0.00000 0.00000 0.00009
54 5PY 0.00007 0.00004 0.00000 0.00000 -0.00003
55 5PZ 0.00000 0.00000 0.00000 -0.00011 0.00000
46 47 48 49 50
46 9D-2 0.00086
47 3 H 1S 0.00082 0.36473
48 2S 0.00068 0.11209 0.09455
49 3S 0.00000 0.00566 0.00671 0.00125
50 4PX 0.00001 0.00000 0.00000 0.00000 0.00203
51 4PY 0.00006 0.00000 0.00000 0.00000 0.00000
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PX -0.00009 0.00000 0.00000 0.00000 0.00036
54 5PY 0.00027 0.00000 0.00000 0.00000 0.00000
55 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 4PY 0.00095
52 4PZ 0.00000 0.00017
53 5PX 0.00000 0.00000 0.00194
54 5PY 0.00029 0.00000 0.00000 0.00473
55 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00017
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99961 0.99991 0.99970 0.00021
2 2S 0.74123 0.40106 0.34017 0.06089
3 3S 0.55914 0.33323 0.22591 0.10732
4 4S -0.02305 -0.00577 -0.01728 0.01151
5 5PX 0.62994 0.44328 0.18666 0.25662
6 5PY 0.76543 0.41588 0.34955 0.06632
7 5PZ 0.34974 0.17487 0.17487 0.00000
8 6PX 0.21461 0.19086 0.02375 0.16711
9 6PY 0.08307 0.05179 0.03128 0.02051
10 6PZ 0.16897 0.08449 0.08449 0.00000
11 7PX 0.00792 0.01133 -0.00341 0.01474
12 7PY -0.00406 -0.00185 -0.00221 0.00037
13 7PZ -0.00070 -0.00035 -0.00035 0.00000
14 8D 0 0.00628 0.00355 0.00273 0.00082
15 8D+1 0.00006 0.00003 0.00003 0.00000
16 8D-1 0.03435 0.01717 0.01717 0.00000
17 8D+2 0.02659 0.01329 0.01330 -0.00001
18 8D-2 0.06077 0.04021 0.02056 0.01965
19 9D 0 -0.00160 -0.00074 -0.00086 0.00011
20 9D+1 0.00016 0.00008 0.00008 0.00000
21 9D-1 -0.00828 -0.00414 -0.00414 0.00000
22 9D+2 -0.00853 -0.00380 -0.00473 0.00094
23 9D-2 0.01339 0.01721 -0.00381 0.02102
24 2 O 1S 1.99919 0.99960 0.99959 0.00001
25 2S 0.86171 0.43150 0.43021 0.00129
26 3S 0.95387 0.47612 0.47775 -0.00163
27 4S 0.07665 0.03902 0.03763 0.00139
28 5PX 1.01839 0.57112 0.44727 0.12385
29 5PY 0.94529 0.47695 0.46835 0.00860
30 5PZ 0.79798 0.39899 0.39899 0.00000
31 6PX 0.66593 0.35413 0.31180 0.04233
32 6PY 0.37029 0.18339 0.18690 -0.00351
33 6PZ 0.59942 0.29971 0.29971 0.00000
34 7PX 0.02722 0.00774 0.01948 -0.01173
35 7PY -0.00530 -0.00302 -0.00229 -0.00073
36 7PZ 0.04088 0.02044 0.02044 0.00000
37 8D 0 0.00242 0.00122 0.00120 0.00002
38 8D+1 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00646 0.00323 0.00323 0.00000
40 8D+2 0.00784 0.00392 0.00392 0.00000
41 8D-2 0.00521 0.00282 0.00240 0.00042
42 9D 0 0.00095 0.00051 0.00044 0.00007
43 9D+1 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.01446 0.00723 0.00723 0.00000
45 9D+2 0.00178 0.00115 0.00063 0.00051
46 9D-2 0.01102 0.00614 0.00487 0.00127
47 3 H 1S 0.71710 0.39568 0.32141 0.07427
48 2S 0.22578 0.11774 0.10804 0.00970
49 3S 0.01499 0.00705 0.00794 -0.00089
50 4PX 0.01879 0.00984 0.00895 0.00090
51 4PY 0.00867 0.00491 0.00375 0.00116
52 4PZ 0.00223 0.00112 0.00112 0.00000
53 5PX -0.00543 -0.00060 -0.00483 0.00424
54 5PY 0.00694 0.00364 0.00330 0.00034
55 5PZ -0.00575 -0.00287 -0.00287 0.00000
Condensed to atoms (all electrons):
1 2 3
1 C 4.921121 0.421189 0.272724
2 O 0.421189 7.990446 -0.009985
3 H 0.272724 -0.009985 0.720576
Atomic-Atomic Spin Densities.
1 2 3
1 C 0.919585 -0.146345 -0.025099
2 O -0.146345 0.322020 -0.013522
3 H -0.025099 -0.013522 0.128329
Mulliken charges and spin densities:
1 2
1 C 0.384966 0.748141
2 O -0.401651 0.162152
3 H 0.016685 0.089707
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.401651 0.837848
2 O -0.401651 0.162152
Electronic spatial extent (au): <R**2>= 50.7372
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.9301 Y= 1.9931 Z= 0.0000 Tot= 2.1994
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.3603 YY= -11.5772 ZZ= -10.9807
XY= -1.1019 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0543 YY= -0.2711 ZZ= 0.3254
XY= -1.1019 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -1.4040 YYY= -1.7926 ZZZ= 0.0000 XYY= -1.7854
XXY= -0.3467 XXZ= 0.0000 XZZ= -0.1906 YZZ= -0.5612
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -14.7161 YYYY= -40.1716 ZZZZ= -9.7969 XXXY= 0.7605
XXXZ= 0.0000 YYYX= -0.1807 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.9842 XXZZ= -4.2191 YYZZ= -8.2247
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.5966
N-N= 2.648830242808D+01 E-N=-3.199274725487D+02 KE= 1.130611042765D+02
Symmetry A' KE= 1.093614453366D+02
Symmetry A" KE= 3.699658939915D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.628517 29.202514
2 O -11.370936 16.037633
3 O -1.466257 2.790730
4 O -0.857908 1.838793
5 O -0.710156 1.979056
6 O -0.646236 1.849829
7 O -0.583098 2.008131
8 O -0.380882 1.647730
9 V 0.034441 0.083063
10 V 0.067843 0.461108
11 V 0.089130 0.140842
12 V 0.099066 0.162202
13 V 0.147848 0.976937
14 V 0.161308 0.299034
15 V 0.219965 0.271595
16 V 0.248187 0.431314
17 V 0.258001 0.525786
18 V 0.286580 0.697002
19 V 0.330535 0.639807
20 V 0.363447 0.533440
21 V 0.418519 0.583121
22 V 0.471445 0.665461
23 V 0.510387 0.775160
24 V 0.516100 0.816027
25 V 0.582402 0.885262
26 V 0.622244 0.816635
27 V 0.654482 1.348266
28 V 0.715574 1.454225
29 V 0.790542 1.745262
30 V 0.852194 1.705018
31 V 0.908666 2.436862
32 V 0.978495 1.857967
33 V 1.137245 1.342131
34 V 1.155838 1.556968
35 V 1.215626 2.067996
36 V 1.218146 1.961858
37 V 1.401852 2.819893
38 V 1.512899 2.138661
39 V 1.546922 2.590682
40 V 1.663658 3.836820
41 V 1.664099 2.684661
42 V 1.798095 3.503987
43 V 1.880949 2.565929
44 V 1.959523 3.307901
45 V 2.136322 3.281666
46 V 2.156691 2.683307
47 V 2.184876 3.250237
48 V 2.364660 3.765630
49 V 2.710570 4.126222
50 V 3.103928 5.067030
51 V 3.615451 4.861213
52 V 3.618529 4.866564
53 V 3.710006 5.024535
54 V 3.769212 5.086011
55 V 4.048271 5.915854
Total kinetic energy from orbitals= 1.147088343696D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.36939 415.26106 148.17547 138.51618
2 O(17) 0.02652 -16.07846 -5.73719 -5.36320
3 H(1) 0.04811 215.03689 76.73051 71.72859
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.474926 -0.115958 -0.358968
2 Atom 0.753741 -0.301907 -0.451834
3 Atom 0.027014 0.006886 -0.033900
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.432447 0.000000 0.000000
2 Atom 0.328632 0.000000 0.000000
3 Atom -0.033433 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.3590 -48.170 -17.188 -16.068 0.0000 0.0000 1.0000
1 C(13) Bbb -0.3442 -46.195 -16.483 -15.409 -0.4668 0.8843 0.0000
Bcc 0.7032 94.365 33.672 31.477 0.8843 0.4668 0.0000
Baa -0.4518 32.694 11.666 10.906 0.0000 0.0000 1.0000
2 O(17) Bbb -0.3959 28.644 10.221 9.554 -0.2749 0.9615 0.0000
Bcc 0.8477 -61.338 -21.887 -20.460 0.9615 0.2749 0.0000
Baa -0.0339 -18.087 -6.454 -6.033 0.0000 0.0000 1.0000
3 H(1) Bbb -0.0180 -9.585 -3.420 -3.197 0.5966 0.8026 0.0000
Bcc 0.0519 27.673 9.874 9.231 0.8026 -0.5966 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 6.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\C1H1O1(2)\LOOS\04-Apr
-2019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,2\C\O,1,1.17
621067\H,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2
-A'\HF=-113.2615532\MP2=-113.5778637\MP3=-113.5780083\PUHF=-113.261553
2\PMP2-0=-113.5778637\MP4SDQ=-113.5884033\CCSD=-113.586908\CCSD(T)=-11
3.5995024\RMSD=3.909e-09\PG=CS [SG(C1H1O1)]\\@
THOSE WHO ARE UNABLE TO LEARN FROM PAST MEETINGS
ARE CONDEMNED TO REPEAT THEM.
Job cpu time: 0 days 0 hours 23 minutes 59.7 seconds.
File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:05:38 2019.
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