srDFT_G2/G09/Large_core/Atoms/avtz/N.out
2019-04-04 11:10:45 +02:00

2018 lines
122 KiB
Plaintext

Entering Gaussian System, Link 0=g09
Input=N.inp
Output=N.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10245.inp" -scrdir="/mnt/beegfs/tmpdir/42961/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10246.
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
3-Apr-2019
******************************************
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=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 Wed Apr 3 23:40:16 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 4
N
NAtoms= 1 NQM= 1 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
IAtWgt= 14
AtmWgt= 14.0030740
NucSpn= 2
AtZEff= 0.0000000
NQMom= 2.0440000
NMagM= 0.4037610
AtZNuc= 7.0000000
Leave Link 101 at Wed Apr 3 23:40:16 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry N(4)
Framework group OH[O(N)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Wed Apr 3 23:40:16 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 30 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1142000000D+05 0.5345638595D-03
0.1712000000D+04 0.4134356596D-02
0.3893000000D+03 0.2123353578D-01
0.1100000000D+03 0.8250062241D-01
0.3557000000D+02 0.2381388709D+00
0.1254000000D+02 0.4425515469D+00
0.4644000000D+01 0.3537574220D+00
Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.3893000000D+03 -0.4898673501D-04
0.1100000000D+03 -0.1195273230D-02
0.3557000000D+02 -0.1034907144D-01
0.1254000000D+02 -0.6486801896D-01
0.4644000000D+01 -0.1715524774D+00
0.5118000000D+00 0.1072895678D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1293000000D+01 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1787000000D+00 0.1000000000D+01
Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.5760000000D-01 0.1000000000D+01
Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.2663000000D+02 0.3980721230D-01
0.5948000000D+01 0.2490026605D+00
0.1742000000D+01 0.8104797267D+00
Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.5550000000D+00 0.1000000000D+01
Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.1725000000D+00 0.1000000000D+01
Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.4910000000D-01 0.1000000000D+01
Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.1654000000D+01 0.1000000000D+01
Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.4690000000D+00 0.1000000000D+01
Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
0.1510000000D+00 0.1000000000D+01
Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
0.1093000000D+01 0.1000000000D+01
Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
0.3640000000D+00 0.1000000000D+01
There are 14 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
There are 11 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 8 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
46 basis functions, 72 primitive gaussians, 55 cartesian basis functions
5 alpha electrons 2 beta electrons
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Wed Apr 3 23:40:17 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 46 RedAO= T EigKep= 9.13D-02 NBF= 11 3 3 3 2 8 8 8
NBsUse= 46 1.00D-06 EigRej= -1.00D+00 NBFU= 11 3 3 3 2 8 8 8
Leave Link 302 at Wed Apr 3 23:40:17 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 3 23:40:17 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 4.91D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -54.1524206760683
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
(EG) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (A2U) (?A)
(?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U)
(T1U) (T1U) (?A) (?A) (?A) (?A) (?A) (?A) (A2U)
(EG) (EG) (T2G) (T2G) (T2G) (A1G)
The electronic state of the initial guess is 4-A1G.
Leave Link 401 at Wed Apr 3 23:40:17 2019, MaxMem= 33554432 cpu: 0.2
(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=2573764.
IVT= 29033 IEndB= 29033 NGot= 33554432 MDV= 33365414
LenX= 33365414 LenY= 33361948
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= 1081 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -54.3704917839008
DIIS: error= 6.89D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -54.3704917839008 IErMin= 1 ErrMin= 6.89D-02
ErrMax= 6.89D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.63D-02 BMatP= 7.63D-02
IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.290 Goal= None Shift= 0.000
GapD= 0.290 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.46D-03 MaxDP=7.77D-02 OVMax= 1.50D-01
Cycle 2 Pass 1 IDiag 1:
E= -54.3779184084964 Delta-E= -0.007426624596 Rises=F Damp=T
DIIS: error= 3.23D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -54.3779184084964 IErMin= 2 ErrMin= 3.23D-02
ErrMax= 3.23D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.63D-02
IDIUse=3 WtCom= 6.77D-01 WtEn= 3.23D-01
Coeff-Com: -0.229D+00 0.123D+01
Coeff-En: 0.353D+00 0.647D+00
Coeff: -0.410D-01 0.104D+01
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=4.00D-03 MaxDP=6.78D-02 DE=-7.43D-03 OVMax= 1.78D-01
Cycle 3 Pass 1 IDiag 1:
E= -54.3756805720087 Delta-E= 0.002237836488 Rises=F Damp=F
DIIS: error= 3.10D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -54.3779184084964 IErMin= 3 ErrMin= 3.10D-02
ErrMax= 3.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-02 BMatP= 1.73D-02
IDIUse=3 WtCom= 6.90D-01 WtEn= 3.10D-01
Coeff-Com: -0.373D+00 0.743D+00 0.629D+00
Coeff-En: 0.000D+00 0.529D+00 0.471D+00
Coeff: -0.257D+00 0.677D+00 0.580D+00
Gap= 0.260 Goal= None Shift= 0.000
RMSDP=2.86D-03 MaxDP=4.91D-02 DE= 2.24D-03 OVMax= 8.92D-02
Cycle 4 Pass 1 IDiag 1:
E= -54.3964571511773 Delta-E= -0.020776579169 Rises=F Damp=F
DIIS: error= 6.59D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -54.3964571511773 IErMin= 4 ErrMin= 6.59D-03
ErrMax= 6.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-04 BMatP= 1.40D-02
IDIUse=3 WtCom= 9.34D-01 WtEn= 6.59D-02
Coeff-Com: -0.173D+00 0.328D+00 0.151D+00 0.694D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.162D+00 0.306D+00 0.141D+00 0.715D+00
Gap= 0.252 Goal= None Shift= 0.000
RMSDP=3.70D-04 MaxDP=5.63D-03 DE=-2.08D-02 OVMax= 1.23D-02
Cycle 5 Pass 1 IDiag 1:
E= -54.3973015473541 Delta-E= -0.000844396177 Rises=F Damp=F
DIIS: error= 3.70D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -54.3973015473541 IErMin= 5 ErrMin= 3.70D-03
ErrMax= 3.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 7.58D-04
IDIUse=3 WtCom= 9.63D-01 WtEn= 3.70D-02
Coeff-Com: -0.600D-01 0.119D+00 0.577D-01-0.574D+00 0.146D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.577D-01 0.114D+00 0.555D-01-0.553D+00 0.144D+01
Gap= 0.249 Goal= None Shift= 0.000
RMSDP=2.09D-04 MaxDP=3.35D-03 DE=-8.44D-04 OVMax= 7.11D-03
Cycle 6 Pass 1 IDiag 1:
E= -54.3975480047826 Delta-E= -0.000246457429 Rises=F Damp=F
DIIS: error= 1.59D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -54.3975480047826 IErMin= 6 ErrMin= 1.59D-03
ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 1.94D-04
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
Coeff-Com: 0.217D-01-0.367D-01-0.478D-01 0.394D-01-0.721D+00 0.174D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.214D-01-0.361D-01-0.470D-01 0.388D-01-0.710D+00 0.173D+01
Gap= 0.247 Goal= None Shift= 0.000
RMSDP=2.58D-04 MaxDP=4.43D-03 DE=-2.46D-04 OVMax= 8.69D-03
Cycle 7 Pass 1 IDiag 1:
E= -54.3975984549101 Delta-E= -0.000050450127 Rises=F Damp=F
DIIS: error= 6.27D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -54.3975984549101 IErMin= 7 ErrMin= 6.27D-04
ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-06 BMatP= 3.55D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03
EnCoef did 100 forward-backward iterations
Coeff-Com: 0.971D-03-0.143D-02 0.139D-03 0.136D-01-0.147D+00 0.503D+00
Coeff-Com: 0.631D+00
Coeff-En: 0.000D+00 0.000D+00 0.373D-01 0.000D+00 0.000D+00 0.951D-02
Coeff-En: 0.953D+00
Coeff: 0.965D-03-0.143D-02 0.372D-03 0.135D-01-0.146D+00 0.500D+00
Coeff: 0.633D+00
Gap= 0.247 Goal= None Shift= 0.000
RMSDP=7.91D-05 MaxDP=1.39D-03 DE=-5.05D-05 OVMax= 2.56D-03
Cycle 8 Pass 1 IDiag 1:
E= -54.3976095174067 Delta-E= -0.000011062497 Rises=F Damp=F
DIIS: error= 2.32D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -54.3976095174067 IErMin= 8 ErrMin= 2.32D-05
ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-09 BMatP= 5.99D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.178D-03-0.386D-03 0.159D-03 0.361D-03 0.643D-02-0.157D-01
Coeff-Com: -0.117D-01 0.102D+01
Coeff: 0.178D-03-0.386D-03 0.159D-03 0.361D-03 0.643D-02-0.157D-01
Coeff: -0.117D-01 0.102D+01
Gap= 0.247 Goal= None Shift= 0.000
RMSDP=1.77D-06 MaxDP=3.01D-05 DE=-1.11D-05 OVMax= 6.29D-05
Cycle 9 Pass 1 IDiag 1:
E= -54.3976095280010 Delta-E= -0.000000010594 Rises=F Damp=F
DIIS: error= 4.96D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -54.3976095280010 IErMin= 9 ErrMin= 4.96D-06
ErrMax= 4.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-10 BMatP= 6.96D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.626D-05-0.998D-05 0.176D-04 0.599D-03-0.252D-02 0.768D-02
Coeff-Com: 0.104D-01-0.201D+00 0.119D+01
Coeff: 0.626D-05-0.998D-05 0.176D-04 0.599D-03-0.252D-02 0.768D-02
Coeff: 0.104D-01-0.201D+00 0.119D+01
Gap= 0.247 Goal= None Shift= 0.000
RMSDP=5.14D-07 MaxDP=8.65D-06 DE=-1.06D-08 OVMax= 1.80D-05
Cycle 10 Pass 1 IDiag 1:
E= -54.3976095285542 Delta-E= -0.000000000553 Rises=F Damp=F
DIIS: error= 6.64D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -54.3976095285542 IErMin=10 ErrMin= 6.64D-08
ErrMax= 6.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-13 BMatP= 3.40D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.339D-05 0.643D-05 0.531D-06-0.708D-04 0.241D-03-0.779D-03
Coeff-Com: -0.387D-03 0.132D-01-0.227D+00 0.121D+01
Coeff: -0.339D-05 0.643D-05 0.531D-06-0.708D-04 0.241D-03-0.779D-03
Coeff: -0.387D-03 0.132D-01-0.227D+00 0.121D+01
Gap= 0.247 Goal= None Shift= 0.000
RMSDP=1.33D-08 MaxDP=2.76D-07 DE=-5.53D-10 OVMax= 4.35D-07
Cycle 11 Pass 1 IDiag 1:
E= -54.3976095285542 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 8.65D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -54.3976095285542 IErMin=10 ErrMin= 6.64D-08
ErrMax= 8.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 1.42D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.349D-07 0.571D-07-0.333D-07-0.558D-06 0.436D-05-0.116D-04
Coeff-Com: -0.181D-04 0.302D-03 0.178D-01-0.493D-01 0.103D+01
Coeff: -0.349D-07 0.571D-07-0.333D-07-0.558D-06 0.436D-05-0.116D-04
Coeff: -0.181D-04 0.302D-03 0.178D-01-0.493D-01 0.103D+01
Gap= 0.247 Goal= None Shift= 0.000
RMSDP=9.16D-09 MaxDP=1.56D-07 DE= 7.11D-15 OVMax= 3.19D-07
SCF Done: E(ROHF) = -54.3976095286 A.U. after 11 cycles
NFock= 11 Conv=0.92D-08 -V/T= 2.0003
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
<L.S>= 0.000000000000E+00
KE= 5.438314086756D+01 PE=-1.283211233264D+02 EE= 1.954037293026D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 3.7500, after 3.7500
Leave Link 502 at Wed Apr 3 23:40:18 2019, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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>= 1.5000 <S**2>= 3.7500 S= 1.5000
ExpMin= 4.91D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+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 1.57D-04
Largest core mixing into a valence orbital is 2.02D-05
Largest valence mixing into a core orbital is 2.54D-04
Largest core mixing into a valence orbital is 1.17D-04
Range of M.O.s used for correlation: 2 46
NBasis= 46 NAE= 5 NBE= 2 NFC= 1 NFV= 0
NROrb= 45 NOA= 4 NOB= 1 NVA= 41 NVB= 44
Singles contribution to E2= -0.2111628797D-02
Leave Link 801 at Wed Apr 3 23:40:19 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33295181
LASXX= 21445 LTotXX= 21445 LenRXX= 21445
LTotAB= 23654 MaxLAS= 277200 LenRXY= 277200
NonZer= 303660 LenScr= 786432 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1085077
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 33295181
LASXX= 5722 LTotXX= 5722 LenRXX= 69300
LTotAB= 5217 MaxLAS= 69300 LenRXY= 5217
NonZer= 75915 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 795413
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7311572116D-02 E2= -0.2987327262D-01
alpha-beta T2 = 0.1834928451D-01 E2= -0.6852281530D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1013476816D+01
E2 = -0.1005077167D+00 EUMP2 = -0.54498117245267D+02
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
E(PUHF)= -0.54397609529D+02 E(PMP2)= -0.54498117245D+02
Leave Link 804 at Wed Apr 3 23:40:20 2019, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2533663.
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= 1081 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= 14
NAB= 4 NAA= 6 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
MP4(R+Q)= 0.16615416D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1319153D-02 conv= 1.00D-05.
RLE energy= -0.0986040761
E3= -0.14701816D-01 EROMP3= -0.54512819061D+02
E4(SDQ)= -0.14019130D-02 ROMP4(SDQ)= -0.54514220975D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.98565465E-01 E(Corr)= -54.496174994
NORM(A)= 0.10128248D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 8.6269861D-02 conv= 1.00D-05.
RLE energy= -0.1007669891
DE(Corr)= -0.11297702 E(CORR)= -54.510586549 Delta=-1.44D-02
NORM(A)= 0.10135202D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 7.6553433D-02 conv= 1.00D-05.
RLE energy= -0.1112018013
DE(Corr)= -0.11337375 E(CORR)= -54.510983277 Delta=-3.97D-04
NORM(A)= 0.10175120D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 2.6843238D-02 conv= 1.00D-05.
RLE energy= -0.1178714503
DE(Corr)= -0.11547558 E(CORR)= -54.513085108 Delta=-2.10D-03
NORM(A)= 0.10205407D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 6.2627075D-03 conv= 1.00D-05.
RLE energy= -0.1185080069
DE(Corr)= -0.11682332 E(CORR)= -54.514432845 Delta=-1.35D-03
NORM(A)= 0.10208481D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 9.3547307D-03 conv= 1.00D-05.
RLE energy= -0.1165630434
DE(Corr)= -0.11695105 E(CORR)= -54.514560580 Delta=-1.28D-04
NORM(A)= 0.10199383D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.1602949D-04 conv= 1.00D-05.
RLE energy= -0.1165807683
DE(Corr)= -0.11657173 E(CORR)= -54.514181260 Delta= 3.79D-04
NORM(A)= 0.10199487D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 4.3094366D-05 conv= 1.00D-05.
RLE energy= -0.1165741663
DE(Corr)= -0.11657571 E(CORR)= -54.514185235 Delta=-3.98D-06
NORM(A)= 0.10199453D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 4.9508869D-06 conv= 1.00D-05.
RLE energy= -0.1165742682
DE(Corr)= -0.11657427 E(CORR)= -54.514183794 Delta= 1.44D-06
NORM(A)= 0.10199453D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.4327264D-06 conv= 1.00D-05.
RLE energy= -0.1165742656
DE(Corr)= -0.11657427 E(CORR)= -54.514183794 Delta= 1.53D-10
NORM(A)= 0.10199453D+01
CI/CC converged in 10 iterations to DelEn= 1.53D-10 Conv= 1.00D-07 ErrA1= 1.43D-06 Conv= 1.00D-05
Largest amplitude= 3.05D-02
Time for triples= 5.62 seconds.
T4(CCSD)= -0.25993527D-02
T5(CCSD)= 0.45209054D-05
CCSD(T)= -0.54516778625D+02
Discarding MO integrals.
Leave Link 913 at Wed Apr 3 23:40:38 2019, MaxMem= 33554432 cpu: 8.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (EG) (T2G)
(EG) (T1U) (T1U) (T1U) (A1G) (?A) (?A) (?A) (A2U)
(?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U)
(T1U) (T1U) (?A) (?A) (?A) (?A) (?A) (?A) (A2U)
(EG) (EG) (T2G) (T2G) (T2G) (A1G)
The electronic state is 4-A1G.
Alpha occ. eigenvalues -- -15.67431 -1.15187 -0.56755 -0.56755 -0.56755
Alpha virt. eigenvalues -- 0.12058 0.12987 0.12987 0.12987 0.44868
Alpha virt. eigenvalues -- 0.44868 0.44868 0.44868 0.44868 0.72775
Alpha virt. eigenvalues -- 0.72775 0.72775 0.96324 1.47810 1.47810
Alpha virt. eigenvalues -- 1.47810 1.47810 1.47810 1.47810 1.47810
Alpha virt. eigenvalues -- 1.49104 1.49104 1.49104 1.49104 1.49104
Alpha virt. eigenvalues -- 3.27577 3.27577 3.27577 4.82858 4.82858
Alpha virt. eigenvalues -- 4.82858 4.82858 4.82858 4.82858 4.82858
Alpha virt. eigenvalues -- 4.97739 4.97739 4.97739 4.97739 4.97739
Alpha virt. eigenvalues -- 6.28674
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -15.67431 -1.15187 -0.56755 -0.56755 -0.56755
1 1 N 1S 0.97847 -0.21512 0.00000 0.00000 0.00000
2 2S -0.00923 0.56164 0.00000 0.00000 0.00000
3 3S 0.04129 0.15190 0.00000 0.00000 0.00000
4 4S 0.00319 0.38065 0.00000 0.00000 0.00000
5 5S -0.00089 0.00616 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.36793 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.36793 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.36793
9 7PX 0.00000 0.00000 0.50099 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.50099 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.50099
12 8PX 0.00000 0.00000 0.32730 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.32730 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.32730
15 9PX 0.00000 0.00000 0.01552 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.01552 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.01552
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (T2G)--V
Eigenvalues -- 0.12058 0.12987 0.12987 0.12987 0.44868
1 1 N 1S 0.07502 0.00000 0.00000 0.00000 0.00000
2 2S -0.04276 0.00000 0.00000 0.00000 0.00000
3 3S -0.04592 0.00000 0.00000 0.00000 0.00000
4 4S -0.97203 0.00000 0.00000 0.00000 0.00000
5 5S 1.57149 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.08760 0.00000
7 6PY 0.00000 0.00000 -0.08760 0.00000 0.00000
8 6PZ 0.00000 -0.08760 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.04250 0.00000
10 7PY 0.00000 0.00000 -0.04250 0.00000 0.00000
11 7PZ 0.00000 -0.04250 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.42012 0.00000
13 8PY 0.00000 0.00000 -0.42012 0.00000 0.00000
14 8PZ 0.00000 -0.42012 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 1.19853 0.00000
16 9PY 0.00000 0.00000 1.19853 0.00000 0.00000
17 9PZ 0.00000 1.19853 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.03934
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.11500
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 1.05935
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T2G)--V (EG)--V (T2G)--V (EG)--V (T1U)--V
Eigenvalues -- 0.44868 0.44868 0.44868 0.44868 0.72775
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.23181
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.86279
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 1.61840
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.64329
18 10D 0 0.00000 0.03631 0.00000 -0.01512 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.03934 0.00000 0.00000
21 10D+2 0.00000 0.01512 0.00000 0.03631 0.00000
22 10D-2 0.03934 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.10617 0.00000 0.04420 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -0.11500 0.00000 0.00000
26 11D+2 0.00000 -0.04420 0.00000 -0.10617 0.00000
27 11D-2 -0.11500 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.97799 0.00000 -0.40713 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 1.05935 0.00000 0.00000
31 12D+2 0.00000 0.40713 0.00000 0.97799 0.00000
32 12D-2 1.05935 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(T1U)--V (T1U)--V (A1G)--V V V
Eigenvalues -- 0.72775 0.72775 0.96324 1.47810 1.47810
1 1 N 1S 0.00000 0.00000 0.02913 0.00000 0.00000
2 2S 0.00000 0.00000 -1.57432 0.00000 0.00000
3 3S 0.00000 0.00000 -0.34434 0.00000 0.00000
4 4S 0.00000 0.00000 2.71198 0.00000 0.00000
5 5S 0.00000 0.00000 -1.12426 0.00000 0.00000
6 6PX 0.00000 -0.23181 0.00000 0.00000 0.00000
7 6PY -0.23181 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 -0.86279 0.00000 0.00000 0.00000
10 7PY -0.86279 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 1.61840 0.00000 0.00000 0.00000
13 8PY 1.61840 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 -0.64329 0.00000 0.00000 0.00000
16 9PY -0.64329 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00148 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.11167
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 -0.11501 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.02755
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 -0.01357 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 1.02462
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 1.05524 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.25273
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V (A2U)--V V V V
Eigenvalues -- 1.47810 1.47810 1.47810 1.47810 1.47810
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.11501 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.02755
35 13F-1 0.00119 0.00000 0.00000 -0.11501 0.00000
36 13F+2 0.00000 0.00000 -0.00148 0.00000 0.00000
37 13F-2 0.00000 -0.11502 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.11167
39 13F-3 -0.11501 0.00000 0.00000 -0.00119 0.00000
40 14F 0 0.00000 0.00000 1.05524 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.25273
42 14F-1 -0.01091 0.00000 0.00000 1.05527 0.00000
43 14F+2 0.00000 0.00000 0.01357 0.00000 0.00000
44 14F-2 0.00000 1.05533 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 1.02462
46 14F-3 1.05527 0.00000 0.00000 0.01091 0.00000
26 27 28 29 30
(EG)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V
Eigenvalues -- 1.49104 1.49104 1.49104 1.49104 1.49104
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.00038 -0.00637 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 -0.00639 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.00639 0.00000
21 10D+2 -0.00637 0.00038 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00639
23 11D 0 0.07311 1.23322 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 1.23539 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 1.23539 0.00000
26 11D+2 1.23322 -0.07311 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.23539
28 12D 0 -0.03856 -0.65043 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 -0.65157 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 -0.65157 0.00000
31 12D+2 -0.65043 0.03856 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.65157
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(T1U)--V (T1U)--V (T1U)--V V V
Eigenvalues -- 3.27577 3.27577 3.27577 4.82858 4.82858
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 -1.27210 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -1.27210 0.00000 0.00000
8 6PZ -1.27210 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 1.57929 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 1.57929 0.00000 0.00000
11 7PZ 1.57929 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 -0.85099 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -0.85099 0.00000 0.00000
14 8PZ -0.85099 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.26066 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.26066 0.00000 0.00000
17 9PZ 0.26066 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 1.14654 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 1.16661
36 13F+2 0.00000 0.00000 0.00000 0.22042 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.04653
40 14F 0 0.00000 0.00000 0.00000 -0.50328 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.51209
43 14F+2 0.00000 0.00000 0.00000 -0.09676 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.02043
36 37 38 39 40
V V V V (A2U)--V
Eigenvalues -- 4.82858 4.82858 4.82858 4.82858 4.82858
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.22042 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 1.13192 0.00000 0.28619 0.00000
35 13F-1 0.00000 0.00000 0.04653 0.00000 0.00000
36 13F+2 1.14654 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 1.16754
38 13F+3 0.00000 -0.28619 0.00000 1.13192 0.00000
39 13F-3 0.00000 0.00000 1.16661 0.00000 0.00000
40 14F 0 0.09676 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 -0.49686 0.00000 -0.12563 0.00000
42 14F-1 0.00000 0.00000 -0.02043 0.00000 0.00000
43 14F+2 -0.50328 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.51250
45 14F+3 0.00000 0.12563 0.00000 -0.49686 0.00000
46 14F-3 0.00000 0.00000 -0.51209 0.00000 0.00000
41 42 43 44 45
(EG)--V (EG)--V (T2G)--V (T2G)--V (T2G)--V
Eigenvalues -- 4.97739 4.97739 4.97739 4.97739 4.97739
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 1.14626 0.39200 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 1.21143
20 10D-1 0.00000 0.00000 0.00000 1.21143 0.00000
21 10D+2 -0.39200 1.14626 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 1.21143 0.00000 0.00000
23 11D 0 -0.77038 -0.26346 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.81419
25 11D-1 0.00000 0.00000 0.00000 -0.81419 0.00000
26 11D+2 0.26346 -0.77038 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 -0.81419 0.00000 0.00000
28 12D 0 0.27645 0.09454 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.29216
30 12D-1 0.00000 0.00000 0.00000 0.29216 0.00000
31 12D+2 -0.09454 0.27645 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.29216 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46
(A1G)--V
Eigenvalues -- 6.28674
1 1 N 1S 1.25869
2 2S 3.30675
3 3S -2.50512
4 4S -2.13882
5 5S 0.67005
6 6PX 0.00000
7 6PY 0.00000
8 6PZ 0.00000
9 7PX 0.00000
10 7PY 0.00000
11 7PZ 0.00000
12 8PX 0.00000
13 8PY 0.00000
14 8PZ 0.00000
15 9PX 0.00000
16 9PY 0.00000
17 9PZ 0.00000
18 10D 0 0.00000
19 10D+1 0.00000
20 10D-1 0.00000
21 10D+2 0.00000
22 10D-2 0.00000
23 11D 0 0.00000
24 11D+1 0.00000
25 11D-1 0.00000
26 11D+2 0.00000
27 11D-2 0.00000
28 12D 0 0.00000
29 12D+1 0.00000
30 12D-1 0.00000
31 12D+2 0.00000
32 12D-2 0.00000
33 13F 0 0.00000
34 13F+1 0.00000
35 13F-1 0.00000
36 13F+2 0.00000
37 13F-2 0.00000
38 13F+3 0.00000
39 13F-3 0.00000
40 14F 0 0.00000
41 14F+1 0.00000
42 14F-1 0.00000
43 14F+2 0.00000
44 14F-2 0.00000
45 14F+3 0.00000
46 14F-3 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.00367
2 2S -0.12985 0.31552
3 3S 0.00772 0.08493 0.02478
4 4S -0.07876 0.21376 0.05795 0.14490
5 5S -0.00220 0.00347 0.00090 0.00234 0.00004
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.13537
7 6PY 0.00000 0.13537
8 6PZ 0.00000 0.00000 0.13537
9 7PX 0.18433 0.00000 0.00000 0.25099
10 7PY 0.00000 0.18433 0.00000 0.00000 0.25099
11 7PZ 0.00000 0.00000 0.18433 0.00000 0.00000
12 8PX 0.12042 0.00000 0.00000 0.16397 0.00000
13 8PY 0.00000 0.12042 0.00000 0.00000 0.16397
14 8PZ 0.00000 0.00000 0.12042 0.00000 0.00000
15 9PX 0.00571 0.00000 0.00000 0.00777 0.00000
16 9PY 0.00000 0.00571 0.00000 0.00000 0.00777
17 9PZ 0.00000 0.00000 0.00571 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.25099
12 8PX 0.00000 0.10713
13 8PY 0.00000 0.00000 0.10713
14 8PZ 0.16397 0.00000 0.00000 0.10713
15 9PX 0.00000 0.00508 0.00000 0.00000 0.00024
16 9PY 0.00000 0.00000 0.00508 0.00000 0.00000
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16 9PY 0.00024
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12D+2 0.00000
32 12D-2 0.00000 0.00000
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46 14F-3 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.00367
2 2S -0.12985 0.31552
3 3S 0.00772 0.08493 0.02478
4 4S -0.07876 0.21376 0.05795 0.14490
5 5S -0.00220 0.00347 0.00090 0.00234 0.00004
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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6 6PX 0.00000
7 6PY 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.00000
12 8PX 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000
17 9PZ 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000
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20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12D+2 0.00000
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 13F+2 0.00000
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00000
42 14F-1 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 14F-3 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.00735
2 2S -0.02665 0.63104
3 3S 0.00810 0.12882 0.04956
4 4S -0.02322 0.35559 0.06119 0.28981
5 5S -0.00028 0.00334 0.00046 0.00373 0.00008
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.13537
7 6PY 0.00000 0.13537
8 6PZ 0.00000 0.00000 0.13537
9 7PX 0.11234 0.00000 0.00000 0.25099
10 7PY 0.00000 0.11234 0.00000 0.00000 0.25099
11 7PZ 0.00000 0.00000 0.11234 0.00000 0.00000
12 8PX 0.02616 0.00000 0.00000 0.10943 0.00000
13 8PY 0.00000 0.02616 0.00000 0.00000 0.10943
14 8PZ 0.00000 0.00000 0.02616 0.00000 0.00000
15 9PX 0.00030 0.00000 0.00000 0.00172 0.00000
16 9PY 0.00000 0.00030 0.00000 0.00000 0.00172
17 9PZ 0.00000 0.00000 0.00030 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.25099
12 8PX 0.00000 0.10713
13 8PY 0.00000 0.00000 0.10713
14 8PZ 0.10943 0.00000 0.00000 0.10713
15 9PX 0.00000 0.00319 0.00000 0.00000 0.00024
16 9PY 0.00000 0.00000 0.00319 0.00000 0.00000
17 9PZ 0.00172 0.00000 0.00000 0.00319 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00024
17 9PZ 0.00000 0.00024
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12D+2 0.00000
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 13F+2 0.00000
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00000
42 14F-1 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46
46 14F-3 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.96530 0.98265 0.98265 0.00000
2 2S 1.09214 0.54607 0.54607 0.00000
3 3S 0.24813 0.12407 0.12407 0.00000
4 4S 0.68710 0.34355 0.34355 0.00000
5 5S 0.00732 0.00366 0.00366 0.00000
6 6PX 0.27417 0.27417 0.00000 0.27417
7 6PY 0.27417 0.27417 0.00000 0.27417
8 6PZ 0.27417 0.27417 0.00000 0.27417
9 7PX 0.47447 0.47447 0.00000 0.47447
10 7PY 0.47447 0.47447 0.00000 0.47447
11 7PZ 0.47447 0.47447 0.00000 0.47447
12 8PX 0.24590 0.24590 0.00000 0.24590
13 8PY 0.24590 0.24590 0.00000 0.24590
14 8PZ 0.24590 0.24590 0.00000 0.24590
15 9PX 0.00545 0.00545 0.00000 0.00545
16 9PY 0.00545 0.00545 0.00000 0.00545
17 9PZ 0.00545 0.00545 0.00000 0.00545
18 10D 0 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 N 7.000000
Atomic-Atomic Spin Densities.
1
1 N 3.000000
Mulliken charges and spin densities:
1 2
1 N 0.000000 3.000000
Sum of Mulliken charges = 0.00000 3.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 3.000000
Electronic spatial extent (au): <R**2>= 12.1157
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.4320 YY= -5.4320 ZZ= -5.4320
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -4.8163 YYYY= -4.8163 ZZZZ= -4.8163 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.6054 XXZZ= -1.6054 YYZZ= -1.6054
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.283211244727D+02 KE= 5.438314086756D+01
Symmetry AG KE= 4.876584820102D+01
Symmetry B1G KE= 4.245672367111D-61
Symmetry B2G KE= 3.969174040717D-61
Symmetry B3G KE= 3.641994750267D-61
Symmetry AU KE= 1.146873185737D-61
Symmetry B1U KE= 1.872430888848D+00
Symmetry B2U KE= 1.872430888848D+00
Symmetry B3U KE= 1.872430888848D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -15.674305 22.152437
2 (A1G)--O -1.151870 2.230487
3 (T1U)--O -0.567555 1.872431
4 (T1U)--O -0.567555 1.872431
5 (T1U)--O -0.567555 1.872431
6 (A1G)--V 0.120580 0.314654
7 (T1U)--V 0.129871 0.210050
8 (T1U)--V 0.129871 0.210050
9 (T1U)--V 0.129871 0.210050
10 (T2G)--V 0.448682 0.507728
11 (T2G)--V 0.448682 0.507728
12 (EG)--V 0.448682 0.507728
13 (T2G)--V 0.448682 0.507728
14 (EG)--V 0.448682 0.507728
15 (T1U)--V 0.727749 1.511531
16 (T1U)--V 0.727749 1.511531
17 (T1U)--V 0.727749 1.511531
18 (A1G)--V 0.963240 2.318360
19 V 1.478099 1.577357
20 V 1.478099 1.577357
21 V 1.478099 1.577357
22 (A2U)--V 1.478099 1.577357
23 V 1.478099 1.577357
24 V 1.478099 1.577357
25 V 1.478099 1.577357
26 (EG)--V 1.491040 1.955371
27 (EG)--V 1.491040 1.955371
28 (T2G)--V 1.491040 1.955371
29 (T2G)--V 1.491040 1.955371
30 (T2G)--V 1.491040 1.955371
31 (T1U)--V 3.275768 7.351513
32 (T1U)--V 3.275768 7.351513
33 (T1U)--V 3.275768 7.351513
34 V 4.828583 5.596910
35 V 4.828583 5.596910
36 V 4.828583 5.596910
37 V 4.828583 5.596910
38 V 4.828583 5.596910
39 V 4.828583 5.596910
40 (A2U)--V 4.828583 5.596910
41 (EG)--V 4.977392 6.867375
42 (EG)--V 4.977392 6.867375
43 (T2G)--V 4.977392 6.867375
44 (T2G)--V 4.977392 6.867375
45 (T2G)--V 4.977392 6.867375
46 (A1G)--V 6.286737 19.782785
Total kinetic energy from orbitals= 6.000043353411D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Apr 3 23:40:38 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\N1(4)\LOOS\03-Apr-20
19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,4\N\\Version=ES
64L-G09RevD.01\State=4-A1G\HF=-54.3976095\MP2=-54.4981172\MP3=-54.5128
191\PUHF=-54.3976095\PMP2-0=-54.4981172\MP4SDQ=-54.514221\CCSD=-54.514
1838\CCSD(T)=-54.5167786\RMSD=9.157e-09\PG=OH [O(N1)]\\@
THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS.
-- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D.
Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds.
File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Apr 3 23:40:38 2019.