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srDFT_G2/G09/N2/N2_vtz.out

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O2 and N2
2019-04-01 09:37:36 +02:00
Entering Gaussian System, Link 0=g09
Input=N2_vtz.inp
Output=N2_vtz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42185/Gau-46284.inp" -scrdir="/mnt/beegfs/tmpdir/42185/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 46285.
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
29-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=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 Fri Mar 29 19:59:28 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N
N 1 NN
Variables:
NN 1.09879
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 14 14
AtmWgt= 14.0030740 14.0030740
NucSpn= 2 2
AtZEff= 0.0000000 0.0000000
NQMom= 2.0440000 2.0440000
NMagM= 0.4037610 0.4037610
AtZNuc= 7.0000000 7.0000000
Leave Link 101 at Fri Mar 29 19:59:28 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
2 7 0 0.000000 0.000000 1.098792
---------------------------------------------------------------------
Stoichiometry N2
Framework group D*H[C*(N.N)]
Deg. of freedom 1
Full point group D*H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.549396
2 7 0 0.000000 0.000000 -0.549396
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 59.7851039 59.7851039
Leave Link 202 at Fri Mar 29 19:59:28 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 52 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.038207789530
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 1.038207789530
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 1.038207789530
0.1293000000D+01 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.038207789530
0.1787000000D+00 0.1000000000D+01
Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 1.038207789530
0.2663000000D+02 0.3980721230D-01
0.5948000000D+01 0.2490026605D+00
0.1742000000D+01 0.8104797267D+00
Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 1.038207789530
0.5550000000D+00 0.1000000000D+01
Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 1.038207789530
0.1725000000D+00 0.1000000000D+01
Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 1.038207789530
0.1654000000D+01 0.1000000000D+01
Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 1.038207789530
0.4690000000D+00 0.1000000000D+01
Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 1.038207789530
0.1093000000D+01 0.1000000000D+01
Atom N2 Shell 11 S 7 bf 31 - 31 0.000000000000 0.000000000000 -1.038207789530
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 N2 Shell 12 S 6 bf 32 - 32 0.000000000000 0.000000000000 -1.038207789530
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 N2 Shell 13 S 1 bf 33 - 33 0.000000000000 0.000000000000 -1.038207789530
0.1293000000D+01 0.1000000000D+01
Atom N2 Shell 14 S 1 bf 34 - 34 0.000000000000 0.000000000000 -1.038207789530
0.1787000000D+00 0.1000000000D+01
Atom N2 Shell 15 P 3 bf 35 - 37 0.000000000000 0.000000000000 -1.038207789530
0.2663000000D+02 0.3980721230D-01
0.5948000000D+01 0.2490026605D+00
0.1742000000D+01 0.8104797267D+00
Atom N2 Shell 16 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.038207789530
0.5550000000D+00 0.1000000000D+01
Atom N2 Shell 17 P 1 bf 41 - 43 0.000000000000 0.000000000000 -1.038207789530
0.1725000000D+00 0.1000000000D+01
Atom N2 Shell 18 D 1 bf 44 - 48 0.000000000000 0.000000000000 -1.038207789530
0.1654000000D+01 0.1000000000D+01
Atom N2 Shell 19 D 1 bf 49 - 53 0.000000000000 0.000000000000 -1.038207789530
0.4690000000D+00 0.1000000000D+01
Atom N2 Shell 20 F 1 bf 54 - 60 0.000000000000 0.000000000000 -1.038207789530
0.1093000000D+01 0.1000000000D+01
There are 16 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
There are 8 symmetry adapted cartesian basis functions of B3G symmetry.
There are 3 symmetry adapted cartesian basis functions of AU symmetry.
There are 16 symmetry adapted cartesian basis functions of B1U symmetry.
There are 8 symmetry adapted cartesian basis functions of B2U symmetry.
There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
There are 13 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 7 symmetry adapted basis functions of B2G symmetry.
There are 7 symmetry adapted basis functions of B3G symmetry.
There are 3 symmetry adapted basis functions of AU symmetry.
There are 13 symmetry adapted basis functions of B1U symmetry.
There are 7 symmetry adapted basis functions of B2U symmetry.
There are 7 symmetry adapted basis functions of B3U symmetry.
60 basis functions, 104 primitive gaussians, 70 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.5983588710 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+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 Fri Mar 29 19:59:28 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 60 RedAO= T EigKep= 1.67D-03 NBF= 13 3 7 7 3 13 7 7
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7
Leave Link 302 at Fri Mar 29 19:59:28 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Mar 29 19:59:28 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -108.960721134762
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
Virtual (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (SGG) (PIG)
(PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU)
(DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
(PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (PHIU)
(PHIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG) (PIG)
(PIG) (DLTU) (DLTU) (SGU) (DLTU) (DLTU) (PIU)
(PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Fri Mar 29 19:59:28 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3680155.
IVT= 34402 IEndB= 34402 NGot= 33554432 MDV= 33078773
LenX= 33078773 LenY= 33073432
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= 1830 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -108.946881208649
DIIS: error= 4.66D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -108.946881208649 IErMin= 1 ErrMin= 4.66D-02
ErrMax= 4.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-01 BMatP= 1.47D-01
IDIUse=3 WtCom= 5.34D-01 WtEn= 4.66D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.787 Goal= None Shift= 0.000
GapD= 0.787 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=2.15D-03 MaxDP=2.65D-02 OVMax= 4.47D-02
Cycle 2 Pass 1 IDiag 1:
E= -108.982001436456 Delta-E= -0.035120227807 Rises=F Damp=F
DIIS: error= 6.55D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -108.982001436456 IErMin= 2 ErrMin= 6.55D-03
ErrMax= 6.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-03 BMatP= 1.47D-01
IDIUse=3 WtCom= 9.35D-01 WtEn= 6.55D-02
Coeff-Com: -0.426D-01 0.104D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.398D-01 0.104D+01
Gap= 0.776 Goal= None Shift= 0.000
RMSDP=5.62D-04 MaxDP=1.22D-02 DE=-3.51D-02 OVMax= 1.24D-02
Cycle 3 Pass 1 IDiag 1:
E= -108.983156735459 Delta-E= -0.001155299003 Rises=F Damp=F
DIIS: error= 1.94D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -108.983156735459 IErMin= 3 ErrMin= 1.94D-03
ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.93D-03
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02
Coeff-Com: -0.155D-01 0.164D+00 0.852D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.152D-01 0.161D+00 0.855D+00
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=8.10D-05 MaxDP=6.77D-04 DE=-1.16D-03 OVMax= 2.94D-03
Cycle 4 Pass 1 IDiag 1:
E= -108.983247718568 Delta-E= -0.000090983109 Rises=F Damp=F
DIIS: error= 4.54D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -108.983247718568 IErMin= 4 ErrMin= 4.54D-04
ErrMax= 4.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-06 BMatP= 1.10D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.54D-03
Coeff-Com: 0.453D-02-0.683D-01-0.206D+00 0.127D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.451D-02-0.679D-01-0.205D+00 0.127D+01
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=4.22D-05 MaxDP=5.27D-04 DE=-9.10D-05 OVMax= 9.96D-04
Cycle 5 Pass 1 IDiag 1:
E= -108.983253653995 Delta-E= -0.000005935427 Rises=F Damp=F
DIIS: error= 6.02D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -108.983253653995 IErMin= 5 ErrMin= 6.02D-05
ErrMax= 6.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 4.10D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.853D-04-0.444D-03 0.152D-02-0.656D-01 0.106D+01
Coeff: 0.853D-04-0.444D-03 0.152D-02-0.656D-01 0.106D+01
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=4.30D-06 MaxDP=6.91D-05 DE=-5.94D-06 OVMax= 9.99D-05
Cycle 6 Pass 1 IDiag 1:
E= -108.983253706782 Delta-E= -0.000000052788 Rises=F Damp=F
DIIS: error= 8.91D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -108.983253706782 IErMin= 6 ErrMin= 8.91D-06
ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-09 BMatP= 3.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.572D-04 0.964D-03 0.319D-02-0.135D-01-0.151D+00 0.116D+01
Coeff: -0.572D-04 0.964D-03 0.319D-02-0.135D-01-0.151D+00 0.116D+01
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=8.74D-07 MaxDP=1.61D-05 DE=-5.28D-08 OVMax= 1.83D-05
Cycle 7 Pass 1 IDiag 1:
E= -108.983253708174 Delta-E= -0.000000001392 Rises=F Damp=F
DIIS: error= 8.58D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -108.983253708174 IErMin= 7 ErrMin= 8.58D-07
ErrMax= 8.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 1.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.974D-05-0.192D-03-0.811D-03 0.447D-02 0.136D-01-0.234D+00
Coeff-Com: 0.122D+01
Coeff: 0.974D-05-0.192D-03-0.811D-03 0.447D-02 0.136D-01-0.234D+00
Coeff: 0.122D+01
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=1.25D-07 MaxDP=2.12D-06 DE=-1.39D-09 OVMax= 2.38D-06
Cycle 8 Pass 1 IDiag 1:
E= -108.983253708196 Delta-E= -0.000000000022 Rises=F Damp=F
DIIS: error= 1.20D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -108.983253708196 IErMin= 8 ErrMin= 1.20D-07
ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-13 BMatP= 1.49D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.126D-05 0.280D-04 0.138D-03-0.809D-03-0.947D-03 0.364D-01
Coeff-Com: -0.276D+00 0.124D+01
Coeff: -0.126D-05 0.280D-04 0.138D-03-0.809D-03-0.947D-03 0.364D-01
Coeff: -0.276D+00 0.124D+01
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=2.31D-08 MaxDP=4.31D-07 DE=-2.20D-11 OVMax= 3.09D-07
Cycle 9 Pass 1 IDiag 1:
E= -108.983253708196 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 6.57D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -108.983253708196 IErMin= 9 ErrMin= 6.57D-09
ErrMax= 6.57D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-15 BMatP= 1.76D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.174D-06-0.372D-05-0.165D-04 0.106D-03-0.976D-05-0.400D-02
Coeff-Com: 0.361D-01-0.222D+00 0.119D+01
Coeff: 0.174D-06-0.372D-05-0.165D-04 0.106D-03-0.976D-05-0.400D-02
Coeff: 0.361D-01-0.222D+00 0.119D+01
Gap= 0.773 Goal= None Shift= 0.000
RMSDP=1.60D-09 MaxDP=2.92D-08 DE=-2.27D-13 OVMax= 1.66D-08
SCF Done: E(ROHF) = -108.983253708 A.U. after 9 cycles
NFock= 9 Conv=0.16D-08 -V/T= 2.0020
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.087615885296D+02 PE=-3.029998244106D+02 EE= 6.165662330188D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Fri Mar 29 19:59:29 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.72D-01 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 2.04D-04
Largest core mixing into a valence orbital is 4.68D-05
Largest valence mixing into a core orbital is 2.04D-04
Largest core mixing into a valence orbital is 4.68D-05
Range of M.O.s used for correlation: 3 60
NBasis= 60 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53
Singles contribution to E2= -0.6257944275D-17
Leave Link 801 at Fri Mar 29 19:59:29 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 5 LenV= 33264902
LASXX= 58091 LTotXX= 58091 LenRXX= 120489
LTotAB= 62398 MaxLAS= 414120 LenRXY= 0
NonZer= 178580 LenScr= 720896 LnRSAI= 414120
LnScr1= 1179648 LExtra= 0 Total= 2435153
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 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.
ModeAB= 4 MOrb= 5 LenV= 33264902
LASXX= 58091 LTotXX= 58091 LenRXX= 110009
LTotAB= 51918 MaxLAS= 414120 LenRXY= 0
NonZer= 168100 LenScr= 720896 LnRSAI= 414120
LnScr1= 1179648 LExtra= 0 Total= 2424673
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
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 = 0.1564072617D-01 E2= -0.4793714908D-01
alpha-beta T2 = 0.8702686777D-01 E2= -0.2781060562D+00
beta-beta T2 = 0.1564072617D-01 E2= -0.4793714908D-01
ANorm= 0.1057500979D+01
E2 = -0.3739803543D+00 EUMP2 = -0.10935723406254D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.10898325371D+03 E(PMP2)= -0.10935723406D+03
Leave Link 804 at Fri Mar 29 19:59:30 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
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=3623783.
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= 1830 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= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.17432103D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 7.9109002D-02 conv= 1.00D-05.
RLE energy= -0.3646240967
E3= 0.78531289D-02 EROMP3= -0.10934938093D+03
E4(SDQ)= -0.82770599D-02 ROMP4(SDQ)= -0.10935765799D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.36438402 E(Corr)= -109.34763772
NORM(A)= 0.10539480D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.8878002D-01 conv= 1.00D-05.
RLE energy= -0.3628745071
DE(Corr)= -0.35654424 E(CORR)= -109.33979795 Delta= 7.84D-03
NORM(A)= 0.10531658D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.0472027D-01 conv= 1.00D-05.
RLE energy= -0.3685431333
DE(Corr)= -0.35980765 E(CORR)= -109.34306136 Delta=-3.26D-03
NORM(A)= 0.10559779D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.4719985D-01 conv= 1.00D-05.
RLE energy= -0.3718623398
DE(Corr)= -0.36596640 E(CORR)= -109.34922011 Delta=-6.16D-03
NORM(A)= 0.10599583D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.1815284D-02 conv= 1.00D-05.
RLE energy= -0.3721508577
DE(Corr)= -0.37224204 E(CORR)= -109.35549575 Delta=-6.28D-03
NORM(A)= 0.10601880D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.8932666D-03 conv= 1.00D-05.
RLE energy= -0.3720781067
DE(Corr)= -0.37202697 E(CORR)= -109.35528068 Delta= 2.15D-04
NORM(A)= 0.10602096D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.3268657D-04 conv= 1.00D-05.
RLE energy= -0.3720938621
DE(Corr)= -0.37209693 E(CORR)= -109.35535064 Delta=-7.00D-05
NORM(A)= 0.10602165D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.4083404D-04 conv= 1.00D-05.
RLE energy= -0.3720953426
DE(Corr)= -0.37209506 E(CORR)= -109.35534877 Delta= 1.87D-06
NORM(A)= 0.10602169D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.0244607D-05 conv= 1.00D-05.
RLE energy= -0.3720948675
DE(Corr)= -0.37209505 E(CORR)= -109.35534875 Delta= 1.31D-08
NORM(A)= 0.10602168D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 7.4842958D-06 conv= 1.00D-05.
RLE energy= -0.3720952801
DE(Corr)= -0.37209518 E(CORR)= -109.35534889 Delta=-1.38D-07
NORM(A)= 0.10602171D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.8025495D-06 conv= 1.00D-05.
RLE energy= -0.3720951777
DE(Corr)= -0.37209518 E(CORR)= -109.35534889 Delta= 3.71D-09
NORM(A)= 0.10602171D+01
CI/CC converged in 11 iterations to DelEn= 3.71D-09 Conv= 1.00D-07 ErrA1= 1.80D-06 Conv= 1.00D-05
Largest amplitude= 9.46D-02
Time for triples= 271.18 seconds.
T4(CCSD)= -0.19370062D-01
T5(CCSD)= 0.84730977D-03
CCSD(T)= -0.10937387164D+03
Discarding MO integrals.
Leave Link 913 at Fri Mar 29 20:08:34 2019, MaxMem= 33554432 cpu: 278.8
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
(PIG) (SGU) (DLTG) (DLTG) (SGU) (PIU) (PIU) (DLTU)
(DLTU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG)
(PIG) (PIG) (SGU) (DLTG) (DLTG) (PHIU) (PHIU)
(PIU) (PIU) (SGG) (PHIG) (PHIG) (DLTG) (DLTG)
(PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTU) (DLTU)
(PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -15.68203 -15.67852 -1.46882 -0.77779 -0.63224
Alpha occ. eigenvalues -- -0.61155 -0.61155
Alpha virt. eigenvalues -- 0.16139 0.16139 0.42537 0.56199 0.56268
Alpha virt. eigenvalues -- 0.56268 0.67239 0.73178 0.73178 0.92481
Alpha virt. eigenvalues -- 1.04836 1.04836 1.08883 1.34225 1.34225
Alpha virt. eigenvalues -- 1.51249 1.51249 1.93241 1.94112 1.94112
Alpha virt. eigenvalues -- 2.24693 3.16589 3.16589 3.30301 3.50851
Alpha virt. eigenvalues -- 3.50851 3.75734 3.82836 3.82836 3.95874
Alpha virt. eigenvalues -- 3.95874 3.98666 3.98666 4.39126 4.44672
Alpha virt. eigenvalues -- 4.44672 4.77199 4.77199 4.88488 4.88488
Alpha virt. eigenvalues -- 4.90738 4.90738 5.02328 5.30732 5.30732
Alpha virt. eigenvalues -- 5.41875 5.41875 5.56140 6.17912 6.85576
Alpha virt. eigenvalues -- 6.85576 7.01132 16.68180
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -15.68203 -15.67852 -1.46882 -0.77779 -0.63224
1 1 N 1S 0.69144 0.69168 -0.15584 -0.13802 -0.04861
2 2S -0.00486 -0.00618 0.34238 0.36768 0.13124
3 3S 0.02993 0.02950 0.08931 0.10060 0.03741
4 4S 0.00125 0.00521 0.09797 0.30706 0.26917
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00184 -0.00127 -0.12592 0.11802 0.25755
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00029 0.00055 -0.12917 0.14894 0.30065
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00005 -0.00158 -0.01672 0.07577 0.14970
14 8D 0 0.00048 0.00061 0.01999 -0.00342 -0.01814
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 -0.00041 0.00018 0.01882 -0.00793 -0.01608
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 10F 0 0.00023 -0.00038 -0.00751 -0.00023 0.00512
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.69144 -0.69168 -0.15584 0.13802 -0.04861
32 2S -0.00486 0.00618 0.34238 -0.36768 0.13124
33 3S 0.02993 -0.02950 0.08931 -0.10060 0.03741
34 4S 0.00125 -0.00521 0.09797 -0.30706 0.26917
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00184 -0.00127 0.12592 0.11802 -0.25755
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00029 0.00055 0.12917 0.14894 -0.30065
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00005 -0.00158 0.01672 0.07577 -0.14970
44 8D 0 0.00048 -0.00061 0.01999 0.00342 -0.01814
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00041 -0.00018 0.01882 0.00793 -0.01608
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00023 -0.00038 0.00751 -0.00023 -0.00512
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(PIU)--O (PIU)--O (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- -0.61155 -0.61155 0.16139 0.16139 0.42537
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.05349
2 2S 0.00000 0.00000 0.00000 0.00000 0.28430
3 3S 0.00000 0.00000 0.00000 0.00000 0.05068
4 4S 0.00000 0.00000 0.00000 0.00000 6.62647
5 5PX 0.00000 0.23121 0.23191 0.00000 0.00000
6 5PY 0.23121 0.00000 0.00000 0.23191 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.01765
8 6PX 0.00000 0.30523 0.29983 0.00000 0.00000
9 6PY 0.30523 0.00000 0.00000 0.29983 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.29987
11 7PX 0.00000 0.17870 0.71445 0.00000 0.00000
12 7PY 0.17870 0.00000 0.00000 0.71445 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -3.63834
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.01871
15 8D+1 0.00000 -0.01971 0.01346 0.00000 0.00000
16 8D-1 -0.01971 0.00000 0.00000 0.01346 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 0.30478
20 9D+1 0.00000 -0.03838 -0.00874 0.00000 0.00000
21 9D-1 -0.03838 0.00000 0.00000 -0.00874 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 10F 0 0.00000 0.00000 0.00000 0.00000 -0.02245
25 10F+1 0.00000 0.00815 0.00049 0.00000 0.00000
26 10F-1 0.00815 0.00000 0.00000 0.00049 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.05349
32 2S 0.00000 0.00000 0.00000 0.00000 -0.28430
33 3S 0.00000 0.00000 0.00000 0.00000 -0.05068
34 4S 0.00000 0.00000 0.00000 0.00000 -6.62647
35 5PX 0.00000 0.23121 -0.23191 0.00000 0.00000
36 5PY 0.23121 0.00000 0.00000 -0.23191 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.01765
38 6PX 0.00000 0.30523 -0.29983 0.00000 0.00000
39 6PY 0.30523 0.00000 0.00000 -0.29983 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.29987
41 7PX 0.00000 0.17870 -0.71445 0.00000 0.00000
42 7PY 0.17870 0.00000 0.00000 -0.71445 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 -3.63834
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.01871
45 8D+1 0.00000 0.01971 0.01346 0.00000 0.00000
46 8D-1 0.01971 0.00000 0.00000 0.01346 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 -0.30478
50 9D+1 0.00000 0.03838 -0.00874 0.00000 0.00000
51 9D-1 0.03838 0.00000 0.00000 -0.00874 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.02245
55 10F+1 0.00000 0.00815 -0.00049 0.00000 0.00000
56 10F-1 0.00815 0.00000 0.00000 -0.00049 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(SGG)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
Eigenvalues -- 0.56199 0.56268 0.56268 0.67239 0.73178
1 1 N 1S 0.02638 0.00000 0.00000 0.02199 0.00000
2 2S 0.08736 0.00000 0.00000 -0.87044 0.00000
3 3S 0.05551 0.00000 0.00000 -0.15392 0.00000
4 4S 0.25948 0.00000 0.00000 0.91697 0.00000
5 5PX 0.00000 -0.13859 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 -0.13859 0.00000 -0.21367
7 5PZ -0.11891 0.00000 0.00000 -0.05153 0.00000
8 6PX 0.00000 -0.52041 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.52041 0.00000 -0.54104
10 6PZ -0.42583 0.00000 0.00000 -0.14321 0.00000
11 7PX 0.00000 0.70336 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.70336 0.00000 1.52237
13 7PZ 1.23568 0.00000 0.00000 -0.03707 0.00000
14 8D 0 0.04453 0.00000 0.00000 -0.00733 0.00000
15 8D+1 0.00000 0.01430 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.01430 0.00000 0.01422
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 -0.11703 0.00000 0.00000 -0.13784 0.00000
20 9D+1 0.00000 0.07228 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.07228 0.00000 -0.25929
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 10F 0 0.02409 0.00000 0.00000 -0.00372 0.00000
25 10F+1 0.00000 0.00182 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00182 0.00000 0.03821
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.02638 0.00000 0.00000 0.02199 0.00000
32 2S 0.08736 0.00000 0.00000 -0.87044 0.00000
33 3S 0.05551 0.00000 0.00000 -0.15392 0.00000
34 4S 0.25948 0.00000 0.00000 0.91697 0.00000
35 5PX 0.00000 -0.13859 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 -0.13859 0.00000 0.21367
37 5PZ 0.11891 0.00000 0.00000 0.05153 0.00000
38 6PX 0.00000 -0.52041 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 -0.52041 0.00000 0.54104
40 6PZ 0.42583 0.00000 0.00000 0.14321 0.00000
41 7PX 0.00000 0.70336 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.70336 0.00000 -1.52237
43 7PZ -1.23568 0.00000 0.00000 0.03707 0.00000
44 8D 0 0.04453 0.00000 0.00000 -0.00733 0.00000
45 8D+1 0.00000 -0.01430 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 -0.01430 0.00000 0.01422
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.11703 0.00000 0.00000 -0.13784 0.00000
50 9D+1 0.00000 -0.07228 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 -0.07228 0.00000 -0.25929
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.02409 0.00000 0.00000 0.00372 0.00000
55 10F+1 0.00000 0.00182 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00182 0.00000 -0.03821
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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(PIG)--V (SGU)--V (DLTG)-- (DLTG)-- (SGU)--V
Eigenvalues -- 0.73178 0.92481 1.04836 1.04836 1.08883
1 1 N 1S 0.00000 -0.00076 0.00000 0.00000 0.11783
2 2S 0.00000 -0.21886 0.00000 0.00000 -0.33905
3 3S 0.00000 -0.09226 0.00000 0.00000 -0.17201
4 4S 0.00000 6.57072 0.00000 0.00000 9.79027
5 5PX -0.21367 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -0.17591 0.00000 0.00000 0.26054
8 6PX -0.54104 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -1.29076 0.00000 0.00000 -0.93461
11 7PX 1.52237 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -2.29089 0.00000 0.00000 -4.10222
14 8D 0 0.00000 0.01841 0.00000 0.00000 0.06212
15 8D+1 0.01422 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 -0.00732 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.00732 0.00000
19 9D 0 0.00000 0.24284 0.00000 0.00000 0.99966
20 9D+1 -0.25929 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 0.60798 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.60798 0.00000
24 10F 0 0.00000 -0.06167 0.00000 0.00000 -0.10188
25 10F+1 0.03821 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.00485 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.00485 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 0.00076 0.00000 0.00000 -0.11783
32 2S 0.00000 0.21886 0.00000 0.00000 0.33905
33 3S 0.00000 0.09226 0.00000 0.00000 0.17201
34 4S 0.00000 -6.57072 0.00000 0.00000 -9.79027
35 5PX 0.21367 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 -0.17591 0.00000 0.00000 0.26054
38 6PX 0.54104 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 -1.29076 0.00000 0.00000 -0.93461
41 7PX -1.52237 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 -2.29089 0.00000 0.00000 -4.10222
44 8D 0 0.00000 -0.01841 0.00000 0.00000 -0.06212
45 8D+1 0.01422 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 -0.00732 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 -0.00732 0.00000
49 9D 0 0.00000 -0.24284 0.00000 0.00000 -0.99966
50 9D+1 -0.25929 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.60798 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.60798 0.00000
54 10F 0 0.00000 -0.06167 0.00000 0.00000 -0.10188
55 10F+1 -0.03821 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00485 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00485 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
(PIU)--V (PIU)--V (DLTU)-- (DLTU)-- (SGG)--V
Eigenvalues -- 1.34225 1.34225 1.51249 1.51249 1.93241
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.07387
2 2S 0.00000 0.00000 0.00000 0.00000 -1.00951
3 3S 0.00000 0.00000 0.00000 0.00000 -0.38959
4 4S 0.00000 0.00000 0.00000 0.00000 0.56006
5 5PX 0.07034 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.07034 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.14907
8 6PX 0.33963 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.33963 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.47835
11 7PX -0.11481 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 -0.11481 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -1.11355
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02258
15 8D+1 0.00375 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00375 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 -0.02073 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.02073 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 1.22147
20 9D+1 0.64384 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.64384 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.90155 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.90155 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.07589
25 10F+1 0.01134 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.01134 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 -0.00501 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 -0.00501 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 -0.07387
32 2S 0.00000 0.00000 0.00000 0.00000 -1.00951
33 3S 0.00000 0.00000 0.00000 0.00000 -0.38959
34 4S 0.00000 0.00000 0.00000 0.00000 0.56006
35 5PX 0.07034 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.07034 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.14907
38 6PX 0.33963 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.33963 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.47835
41 7PX -0.11481 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 -0.11481 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 1.11355
44 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02258
45 8D+1 -0.00375 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 -0.00375 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.02073 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.02073 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 1.22147
50 9D+1 -0.64384 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 -0.64384 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 -0.90155 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 -0.90155 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.07589
55 10F+1 0.01134 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.01134 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 -0.00501 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 -0.00501 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(PIG)--V (PIG)--V (SGU)--V (PIU)--V (PIU)--V
Eigenvalues -- 1.94112 1.94112 2.24693 3.16589 3.16589
1 1 N 1S 0.00000 0.00000 -0.01907 0.00000 0.00000
2 2S 0.00000 0.00000 0.89711 0.00000 0.00000
3 3S 0.00000 0.00000 0.34891 0.00000 0.00000
4 4S 0.00000 0.00000 5.83949 0.00000 0.00000
5 5PX 0.00000 -0.15248 0.00000 0.00000 -0.87807
6 5PY -0.15248 0.00000 0.00000 -0.87807 0.00000
7 5PZ 0.00000 0.00000 -0.41708 0.00000 0.00000
8 6PX 0.00000 -0.71146 0.00000 0.00000 0.97752
9 6PY -0.71146 0.00000 0.00000 0.97752 0.00000
10 6PZ 0.00000 0.00000 -1.39965 0.00000 0.00000
11 7PX 0.00000 -1.03086 0.00000 0.00000 -0.36556
12 7PY -1.03086 0.00000 0.00000 -0.36556 0.00000
13 7PZ 0.00000 0.00000 -2.53216 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.07137 0.00000 0.00000
15 8D+1 0.00000 -0.03136 0.00000 0.00000 0.03764
16 8D-1 -0.03136 0.00000 0.00000 0.03764 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 1.38613 0.00000 0.00000
20 9D+1 0.00000 1.75327 0.00000 0.00000 0.04987
21 9D-1 1.75327 0.00000 0.00000 0.04987 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 10F 0 0.00000 0.00000 0.03140 0.00000 0.00000
25 10F+1 0.00000 -0.11518 0.00000 0.00000 -0.10384
26 10F-1 -0.11518 0.00000 0.00000 -0.10384 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 0.00000 0.01907 0.00000 0.00000
32 2S 0.00000 0.00000 -0.89711 0.00000 0.00000
33 3S 0.00000 0.00000 -0.34891 0.00000 0.00000
34 4S 0.00000 0.00000 -5.83949 0.00000 0.00000
35 5PX 0.00000 0.15248 0.00000 0.00000 -0.87807
36 5PY 0.15248 0.00000 0.00000 -0.87807 0.00000
37 5PZ 0.00000 0.00000 -0.41708 0.00000 0.00000
38 6PX 0.00000 0.71146 0.00000 0.00000 0.97752
39 6PY 0.71146 0.00000 0.00000 0.97752 0.00000
40 6PZ 0.00000 0.00000 -1.39965 0.00000 0.00000
41 7PX 0.00000 1.03086 0.00000 0.00000 -0.36556
42 7PY 1.03086 0.00000 0.00000 -0.36556 0.00000
43 7PZ 0.00000 0.00000 -2.53216 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.07137 0.00000 0.00000
45 8D+1 0.00000 -0.03136 0.00000 0.00000 -0.03764
46 8D-1 -0.03136 0.00000 0.00000 -0.03764 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -1.38613 0.00000 0.00000
50 9D+1 0.00000 1.75327 0.00000 0.00000 -0.04987
51 9D-1 1.75327 0.00000 0.00000 -0.04987 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.03140 0.00000 0.00000
55 10F+1 0.00000 0.11518 0.00000 0.00000 -0.10384
56 10F-1 0.11518 0.00000 0.00000 -0.10384 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
(SGG)--V (PIG)--V (PIG)--V (SGU)--V (DLTG)--
Eigenvalues -- 3.30301 3.50851 3.50851 3.75734 3.82836
1 1 N 1S -0.02970 0.00000 0.00000 -0.15102 0.00000
2 2S 0.11196 0.00000 0.00000 0.92477 0.00000
3 3S 0.17040 0.00000 0.00000 0.83912 0.00000
4 4S -0.12270 0.00000 0.00000 7.09157 0.00000
5 5PX 0.00000 0.00000 -0.88108 0.00000 0.00000
6 5PY 0.00000 -0.88108 0.00000 0.00000 0.00000
7 5PZ -0.61119 0.00000 0.00000 0.76553 0.00000
8 6PX 0.00000 0.00000 1.33507 0.00000 0.00000
9 6PY 0.00000 1.33507 0.00000 0.00000 0.00000
10 6PZ 0.65947 0.00000 0.00000 -3.51993 0.00000
11 7PX 0.00000 0.00000 -0.36922 0.00000 0.00000
12 7PY 0.00000 -0.36922 0.00000 0.00000 0.00000
13 7PZ -0.20367 0.00000 0.00000 -2.47514 0.00000
14 8D 0 0.06735 0.00000 0.00000 0.06143 0.00000
15 8D+1 0.00000 0.00000 0.00005 0.00000 0.00000
16 8D-1 0.00000 0.00005 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.16947
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.30534 0.00000 0.00000 1.38206 0.00000
20 9D+1 0.00000 0.00000 -0.46140 0.00000 0.00000
21 9D-1 0.00000 -0.46140 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.18411
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 -0.35491 0.00000 0.00000 -0.17025 0.00000
25 10F+1 0.00000 0.00000 -0.12790 0.00000 0.00000
26 10F-1 0.00000 -0.12790 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.59967
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S -0.02970 0.00000 0.00000 0.15102 0.00000
32 2S 0.11196 0.00000 0.00000 -0.92477 0.00000
33 3S 0.17040 0.00000 0.00000 -0.83912 0.00000
34 4S -0.12270 0.00000 0.00000 -7.09157 0.00000
35 5PX 0.00000 0.00000 0.88108 0.00000 0.00000
36 5PY 0.00000 0.88108 0.00000 0.00000 0.00000
37 5PZ 0.61119 0.00000 0.00000 0.76553 0.00000
38 6PX 0.00000 0.00000 -1.33507 0.00000 0.00000
39 6PY 0.00000 -1.33507 0.00000 0.00000 0.00000
40 6PZ -0.65947 0.00000 0.00000 -3.51993 0.00000
41 7PX 0.00000 0.00000 0.36922 0.00000 0.00000
42 7PY 0.00000 0.36922 0.00000 0.00000 0.00000
43 7PZ 0.20367 0.00000 0.00000 -2.47514 0.00000
44 8D 0 0.06735 0.00000 0.00000 -0.06143 0.00000
45 8D+1 0.00000 0.00000 0.00005 0.00000 0.00000
46 8D-1 0.00000 0.00005 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 -0.16947
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.30534 0.00000 0.00000 -1.38206 0.00000
50 9D+1 0.00000 0.00000 -0.46140 0.00000 0.00000
51 9D-1 0.00000 -0.46140 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.18411
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.35491 0.00000 0.00000 -0.17025 0.00000
55 10F+1 0.00000 0.00000 0.12790 0.00000 0.00000
56 10F-1 0.00000 0.12790 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 -0.59967
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
(DLTG)-- (PHIU)-- (PHIU)-- (PIU)--V (PIU)--V
Eigenvalues -- 3.82836 3.95874 3.95874 3.98666 3.98666
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 5PX 0.00000 0.00000 0.00000 0.17157 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.17157
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.08150 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 -0.08150
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.01497 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.01497
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 0.52191 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.52191
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 -0.16947 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 -0.32076 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.32076
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.18411 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 -0.38360 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 -0.38360
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.59967 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.67581 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.67581 0.00000 0.00000
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.17157 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.17157
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 -0.08150 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 -0.08150
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 -0.01497 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 -0.01497
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 -0.52191 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 -0.52191
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 -0.16947 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.32076 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.32076
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.18411 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 -0.38360 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 -0.38360
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 -0.59967 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.67581 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.67581 0.00000 0.00000
41 42 43 44 45
(SGG)--V (PHIG)-- (PHIG)-- (DLTG)-- (DLTG)--
Eigenvalues -- 4.39126 4.44672 4.44672 4.77199 4.77199
1 1 N 1S -0.22203 0.00000 0.00000 0.00000 0.00000
2 2S -0.44773 0.00000 0.00000 0.00000 0.00000
3 3S 0.61337 0.00000 0.00000 0.00000 0.00000
4 4S 0.18602 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.30761 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.29057 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.30067 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.68107 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 0.80532 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.80532
19 9D 0 -0.51706 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 -0.33920 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 -0.33920
24 10F 0 -0.03384 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.14830 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.14830
29 10F+3 0.00000 0.00000 0.74320 0.00000 0.00000
30 10F-3 0.00000 0.74320 0.00000 0.00000 0.00000
31 2 N 1S -0.22203 0.00000 0.00000 0.00000 0.00000
32 2S -0.44773 0.00000 0.00000 0.00000 0.00000
33 3S 0.61337 0.00000 0.00000 0.00000 0.00000
34 4S 0.18602 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.30761 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.29057 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.30067 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.68107 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.80532 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.80532
49 9D 0 -0.51706 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 -0.33920 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 -0.33920
54 10F 0 0.03384 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 -0.14830 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 -0.14830
59 10F+3 0.00000 0.00000 -0.74320 0.00000 0.00000
60 10F-3 0.00000 -0.74320 0.00000 0.00000 0.00000
46 47 48 49 50
(PIG)--V (PIG)--V (DLTU)-- (DLTU)-- (SGU)--V
Eigenvalues -- 4.88488 4.88488 4.90738 4.90738 5.02328
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00031
2 2S 0.00000 0.00000 0.00000 0.00000 0.66536
3 3S 0.00000 0.00000 0.00000 0.00000 0.43798
4 4S 0.00000 0.00000 0.00000 0.00000 2.24782
5 5PX 0.00000 0.22406 0.00000 0.00000 0.00000
6 5PY 0.22406 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.24433
8 6PX 0.00000 -1.21264 0.00000 0.00000 0.00000
9 6PY -1.21264 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 -0.98620
11 7PX 0.00000 -0.56455 0.00000 0.00000 0.00000
12 7PY -0.56455 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.94969
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.14291
15 8D+1 0.00000 -0.61225 0.00000 0.00000 0.00000
16 8D-1 -0.61225 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.83612 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.83612 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.79403
20 9D+1 0.00000 1.57007 0.00000 0.00000 0.00000
21 9D-1 1.57007 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.56798 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.56798 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 -0.87604
25 10F+1 0.00000 -0.71751 0.00000 0.00000 0.00000
26 10F-1 -0.71751 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.13018 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.13018 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00031
32 2S 0.00000 0.00000 0.00000 0.00000 -0.66536
33 3S 0.00000 0.00000 0.00000 0.00000 -0.43798
34 4S 0.00000 0.00000 0.00000 0.00000 -2.24782
35 5PX 0.00000 -0.22406 0.00000 0.00000 0.00000
36 5PY -0.22406 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 -0.24433
38 6PX 0.00000 1.21264 0.00000 0.00000 0.00000
39 6PY 1.21264 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.98620
41 7PX 0.00000 0.56455 0.00000 0.00000 0.00000
42 7PY 0.56455 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.94969
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.14291
45 8D+1 0.00000 -0.61225 0.00000 0.00000 0.00000
46 8D-1 -0.61225 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 -0.83612 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 -0.83612 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 -0.79403
50 9D+1 0.00000 1.57007 0.00000 0.00000 0.00000
51 9D-1 1.57007 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.56798 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.56798 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.87604
55 10F+1 0.00000 0.71751 0.00000 0.00000 0.00000
56 10F-1 0.71751 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.13018 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.13018 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
(DLTU)-- (DLTU)-- (PIU)--V (PIU)--V (SGG)--V
Eigenvalues -- 5.30732 5.30732 5.41875 5.41875 5.56140
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.64166
2 2S 0.00000 0.00000 0.00000 0.00000 2.05958
3 3S 0.00000 0.00000 0.00000 0.00000 -0.72496
4 4S 0.00000 0.00000 0.00000 0.00000 -0.97211
5 5PX 0.00000 0.00000 0.00000 -0.10736 0.00000
6 5PY 0.00000 0.00000 -0.10736 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.52742
8 6PX 0.00000 0.00000 0.00000 -0.14064 0.00000
9 6PY 0.00000 0.00000 -0.14064 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.38560
11 7PX 0.00000 0.00000 0.00000 0.04540 0.00000
12 7PY 0.00000 0.00000 0.04540 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.59283
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.51171
15 8D+1 0.00000 0.00000 0.00000 0.68083 0.00000
16 8D-1 0.00000 0.00000 0.68083 0.00000 0.00000
17 8D+2 0.00000 -0.10392 0.00000 0.00000 0.00000
18 8D-2 -0.10392 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -1.07598
20 9D+1 0.00000 0.00000 0.00000 -0.39589 0.00000
21 9D-1 0.00000 0.00000 -0.39589 0.00000 0.00000
22 9D+2 0.00000 -0.27392 0.00000 0.00000 0.00000
23 9D-2 -0.27392 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.48827
25 10F+1 0.00000 0.00000 0.00000 0.56707 0.00000
26 10F-1 0.00000 0.00000 0.56707 0.00000 0.00000
27 10F+2 0.00000 0.93399 0.00000 0.00000 0.00000
28 10F-2 0.93399 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.64166
32 2S 0.00000 0.00000 0.00000 0.00000 2.05958
33 3S 0.00000 0.00000 0.00000 0.00000 -0.72496
34 4S 0.00000 0.00000 0.00000 0.00000 -0.97211
35 5PX 0.00000 0.00000 0.00000 -0.10736 0.00000
36 5PY 0.00000 0.00000 -0.10736 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.52742
38 6PX 0.00000 0.00000 0.00000 -0.14064 0.00000
39 6PY 0.00000 0.00000 -0.14064 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 -0.38560
41 7PX 0.00000 0.00000 0.00000 0.04540 0.00000
42 7PY 0.00000 0.00000 0.04540 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 -0.59283
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.51171
45 8D+1 0.00000 0.00000 0.00000 -0.68083 0.00000
46 8D-1 0.00000 0.00000 -0.68083 0.00000 0.00000
47 8D+2 0.00000 0.10392 0.00000 0.00000 0.00000
48 8D-2 0.10392 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 -1.07598
50 9D+1 0.00000 0.00000 0.00000 0.39589 0.00000
51 9D-1 0.00000 0.00000 0.39589 0.00000 0.00000
52 9D+2 0.00000 0.27392 0.00000 0.00000 0.00000
53 9D-2 0.27392 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 -0.48827
55 10F+1 0.00000 0.00000 0.00000 0.56707 0.00000
56 10F-1 0.00000 0.00000 0.56707 0.00000 0.00000
57 10F+2 0.00000 0.93399 0.00000 0.00000 0.00000
58 10F-2 0.93399 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
(SGU)--V (PIG)--V (PIG)--V (SGG)--V (SGU)--V
Eigenvalues -- 6.17912 6.85576 6.85576 7.01132 16.68180
1 1 N 1S -0.30316 0.00000 0.00000 -0.52634 1.55219
2 2S -0.43374 0.00000 0.00000 -0.78482 7.45237
3 3S 0.63702 0.00000 0.00000 1.65831 -1.75375
4 4S -0.87126 0.00000 0.00000 0.09297 6.08828
5 5PX 0.00000 0.00000 -0.27350 0.00000 0.00000
6 5PY 0.00000 -0.27350 0.00000 0.00000 0.00000
7 5PZ -0.26298 0.00000 0.00000 -0.74451 0.42041
8 6PX 0.00000 0.00000 1.56047 0.00000 0.00000
9 6PY 0.00000 1.56047 0.00000 0.00000 0.00000
10 6PZ -0.05443 0.00000 0.00000 0.51774 -6.92566
11 7PX 0.00000 0.00000 0.19936 0.00000 0.00000
12 7PY 0.00000 0.19936 0.00000 0.00000 0.00000
13 7PZ 0.51675 0.00000 0.00000 0.19453 -2.48227
14 8D 0 0.97061 0.00000 0.00000 0.17933 0.88085
15 8D+1 0.00000 0.00000 -0.71237 0.00000 0.00000
16 8D-1 0.00000 -0.71237 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 -0.39014 0.00000 0.00000 -0.68719 2.71797
20 9D+1 0.00000 0.00000 -1.14622 0.00000 0.00000
21 9D-1 0.00000 -1.14622 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 10F 0 -0.36970 0.00000 0.00000 0.69398 -0.82860
25 10F+1 0.00000 0.00000 1.21091 0.00000 0.00000
26 10F-1 0.00000 1.21091 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.30316 0.00000 0.00000 -0.52634 -1.55219
32 2S 0.43374 0.00000 0.00000 -0.78482 -7.45237
33 3S -0.63702 0.00000 0.00000 1.65831 1.75375
34 4S 0.87126 0.00000 0.00000 0.09297 -6.08828
35 5PX 0.00000 0.00000 0.27350 0.00000 0.00000
36 5PY 0.00000 0.27350 0.00000 0.00000 0.00000
37 5PZ -0.26298 0.00000 0.00000 0.74451 0.42041
38 6PX 0.00000 0.00000 -1.56047 0.00000 0.00000
39 6PY 0.00000 -1.56047 0.00000 0.00000 0.00000
40 6PZ -0.05443 0.00000 0.00000 -0.51774 -6.92566
41 7PX 0.00000 0.00000 -0.19936 0.00000 0.00000
42 7PY 0.00000 -0.19936 0.00000 0.00000 0.00000
43 7PZ 0.51675 0.00000 0.00000 -0.19453 -2.48227
44 8D 0 -0.97061 0.00000 0.00000 0.17933 -0.88085
45 8D+1 0.00000 0.00000 -0.71237 0.00000 0.00000
46 8D-1 0.00000 -0.71237 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.39014 0.00000 0.00000 -0.68719 -2.71797
50 9D+1 0.00000 0.00000 -1.14622 0.00000 0.00000
51 9D-1 0.00000 -1.14622 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.36970 0.00000 0.00000 -0.69398 -0.82860
55 10F+1 0.00000 0.00000 -1.21091 0.00000 0.00000
56 10F-1 0.00000 -1.21091 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.00221
2 2S -0.11813 0.26970
3 3S 0.01148 0.07215 0.02126
4 4S -0.06627 0.18173 0.04990 0.17637
5 5PX 0.00000 0.00000 0.00000 0.00000 0.05346
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.01134 0.03410 0.01017 0.09322 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07057
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01446 0.04999 0.01472 0.11401 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04132
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.01625 0.04179 0.01168 0.06191 0.00000
14 8D 0 -0.00101 0.00320 0.00079 -0.00397 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00456
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 -0.00121 0.00142 0.00027 -0.00492 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00887
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 10F 0 0.00085 -0.00198 -0.00051 0.00057 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00188
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00726 -0.00807 -0.00156 0.01129 0.00000
32 2S -0.00807 -0.00076 -0.00146 -0.04401 0.00000
33 3S -0.00156 -0.00146 -0.00072 -0.01219 0.00000
34 4S 0.01129 -0.04401 -0.01219 -0.01226 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.05346
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.02299 0.05270 0.01350 -0.02075 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.07057
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.02589 0.05953 0.01528 -0.02253 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04132
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00685 0.01395 0.00347 -0.01540 0.00000
44 8D 0 -0.00279 0.00572 0.00145 -0.00187 0.00000
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49 9D 0 -0.00365 0.00725 0.00186 -0.00005 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00887
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00188
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.05346
7 5PZ 0.00000 0.09612
8 6PX 0.00000 0.00000 0.09317
9 6PY 0.07057 0.00000 0.00000 0.09317
10 6PZ 0.00000 0.11127 0.00000 0.00000 0.12926
11 7PX 0.00000 0.00000 0.05454 0.00000 0.00000
12 7PY 0.04132 0.00000 0.00000 0.05454 0.00000
13 7PZ 0.00000 0.04960 0.00000 0.00000 0.05845
14 8D 0 0.00000 -0.00759 0.00000 0.00000 -0.00855
15 8D+1 0.00000 0.00000 -0.00602 0.00000 0.00000
16 8D-1 -0.00456 0.00000 0.00000 -0.00602 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 -0.00745 0.00000 0.00000 -0.00845
20 9D+1 0.00000 0.00000 -0.01171 0.00000 0.00000
21 9D-1 -0.00887 0.00000 0.00000 -0.01171 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 10F 0 0.00000 0.00224 0.00000 0.00000 0.00247
25 10F+1 0.00000 0.00000 0.00249 0.00000 0.00000
26 10F-1 0.00188 0.00000 0.00000 0.00249 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 0.02299 0.00000 0.00000 0.02589
32 2S 0.00000 -0.05270 0.00000 0.00000 -0.05953
33 3S 0.00000 -0.01350 0.00000 0.00000 -0.01528
34 4S 0.00000 0.02075 0.00000 0.00000 0.02253
35 5PX 0.00000 0.00000 0.07057 0.00000 0.00000
36 5PY 0.05346 0.00000 0.00000 0.07057 0.00000
37 5PZ 0.00000 -0.06826 0.00000 0.00000 -0.07612
38 6PX 0.00000 0.00000 0.09317 0.00000 0.00000
39 6PY 0.07057 0.00000 0.00000 0.09317 0.00000
40 6PZ 0.00000 -0.07612 0.00000 0.00000 -0.08489
41 7PX 0.00000 0.00000 0.05454 0.00000 0.00000
42 7PY 0.04132 0.00000 0.00000 0.05454 0.00000
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52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 10F-1 0.00188 0.00000 0.00000 0.00249 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.03193
12 7PY 0.00000 0.03193
13 7PZ 0.00000 0.00000 0.02843
14 8D 0 0.00000 0.00000 -0.00331 0.00074
15 8D+1 -0.00352 0.00000 0.00000 0.00000 0.00039
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Beta Density Matrix:
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1 1 N 1S 1.00221
2 2S -0.11813 0.26970
3 3S 0.01148 0.07215 0.02126
4 4S -0.06627 0.18173 0.04990 0.17637
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9 6PY 0.07057 0.00000 0.00000 0.09317
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34 4S 0.00000 0.00000 0.00000 -0.00005 0.00000
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51 9D-1 -0.00076 0.00000 0.00000 0.00000 0.00000
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34 4S 0.00000 0.00000 0.00000 0.00071 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00188
36 5PY -0.00887 0.00000 0.00000 0.00000 0.00000
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39 6PY -0.01171 0.00000 0.00000 0.00000 0.00000
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45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00016
46 8D-1 -0.00076 0.00000 0.00000 0.00000 0.00000
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51 9D-1 -0.00147 0.00000 0.00000 0.00000 0.00000
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53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 10F-1 -0.00031 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00007
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34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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31 32 33 34 35
31 2 N 1S 1.00221
32 2S -0.11813 0.26970
33 3S 0.01148 0.07215 0.02126
34 4S -0.06627 0.18173 0.04990 0.17637
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36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.01134 -0.03410 -0.01017 -0.09322 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.07057
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.01446 -0.04999 -0.01472 -0.11401 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.04132
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.01625 -0.04179 -0.01168 -0.06191 0.00000
44 8D 0 -0.00101 0.00320 0.00079 -0.00397 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00456
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00121 0.00142 0.00027 -0.00492 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00887
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00085 0.00198 0.00051 -0.00057 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00188
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 5PY 0.05346
37 5PZ 0.00000 0.09612
38 6PX 0.00000 0.00000 0.09317
39 6PY 0.07057 0.00000 0.00000 0.09317
40 6PZ 0.00000 0.11127 0.00000 0.00000 0.12926
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47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 7PX 0.03193
42 7PY 0.00000 0.03193
43 7PZ 0.00000 0.00000 0.02843
44 8D 0 0.00000 0.00000 0.00331 0.00074
45 8D+1 0.00352 0.00000 0.00000 0.00000 0.00039
46 8D-1 0.00000 0.00352 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 9D+1 0.00686 0.00000 0.00000 0.00000 0.00076
51 9D-1 0.00000 0.00686 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00088 0.00024 0.00000
55 10F+1 0.00146 0.00000 0.00000 0.00000 0.00016
56 10F-1 0.00000 0.00146 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8D-1 0.00039
47 8D+2 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00068
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00147
51 9D-1 0.00076 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00022 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00031
56 10F-1 0.00016 0.00000 0.00000 0.00000 0.00000
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60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9D-1 0.00147
52 9D+2 0.00000 0.00000
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54 10F 0 0.00000 0.00000 0.00000 0.00008
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00007
56 10F-1 0.00031 0.00000 0.00000 0.00000 0.00000
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56 10F-1 0.00007
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58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.00441
2 2S -0.02424 0.53940
3 3S 0.01204 0.10943 0.04253
4 4S -0.01953 0.30232 0.05269 0.35274
5 5PX 0.00000 0.00000 0.00000 0.00000 0.10692
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 0.08602
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 0.01795
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
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 -0.00067 -0.00002 0.00157 0.00000
32 2S -0.00067 -0.00054 -0.00055 -0.04174 0.00000
33 3S -0.00002 -0.00055 -0.00009 -0.00654 0.00000
34 4S 0.00157 -0.04174 -0.00654 -0.01668 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00173
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ -0.00026 0.01687 0.00213 -0.00407 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01358
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ -0.00516 0.05621 0.01088 -0.01508 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00909
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ -0.00160 0.01686 0.00284 -0.01851 0.00000
44 8D 0 -0.00011 0.00156 0.00040 -0.00013 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00054
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 -0.00129 0.00607 0.00176 -0.00002 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00432
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 -0.00029 0.00041 0.00023 -0.00003 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00078
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.10692
7 5PZ 0.00000 0.19224
8 6PX 0.00000 0.00000 0.18633
9 6PY 0.08602 0.00000 0.00000 0.18633
10 6PZ 0.00000 0.13564 0.00000 0.00000 0.25852
11 7PX 0.00000 0.00000 0.07280 0.00000 0.00000
12 7PY 0.01795 0.00000 0.00000 0.07280 0.00000
13 7PZ 0.00000 0.02155 0.00000 0.00000 0.07801
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 -0.00026 0.00000 0.00000 -0.00516
32 2S 0.00000 0.01687 0.00000 0.00000 0.05621
33 3S 0.00000 0.00213 0.00000 0.00000 0.01088
34 4S 0.00000 -0.00407 0.00000 0.00000 -0.01508
35 5PX 0.00000 0.00000 0.01358 0.00000 0.00000
36 5PY 0.00173 0.00000 0.00000 0.01358 0.00000
37 5PZ 0.00000 0.01480 0.00000 0.00000 0.03928
38 6PX 0.00000 0.00000 0.05632 0.00000 0.00000
39 6PY 0.01358 0.00000 0.00000 0.05632 0.00000
40 6PZ 0.00000 0.03928 0.00000 0.00000 0.07148
41 7PX 0.00000 0.00000 0.04128 0.00000 0.00000
42 7PY 0.00909 0.00000 0.00000 0.04128 0.00000
43 7PZ 0.00000 0.00251 0.00000 0.00000 0.00366
44 8D 0 0.00000 0.00256 0.00000 0.00000 0.00216
45 8D+1 0.00000 0.00000 0.00189 0.00000 0.00000
46 8D-1 0.00054 0.00000 0.00000 0.00189 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00193 0.00000 0.00000 0.00069
50 9D+1 0.00000 0.00000 0.01196 0.00000 0.00000
51 9D-1 0.00432 0.00000 0.00000 0.01196 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00115 0.00000 0.00000 0.00009
55 10F+1 0.00000 0.00000 0.00119 0.00000 0.00000
56 10F-1 0.00078 0.00000 0.00000 0.00119 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.06386
12 7PY 0.00000 0.06386
13 7PZ 0.00000 0.00000 0.05687
14 8D 0 0.00000 0.00000 0.00000 0.00148
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00078
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 0.00072 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00079
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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 0.00000 -0.00160 -0.00011 0.00000
32 2S 0.00000 0.00000 0.01686 0.00156 0.00000
33 3S 0.00000 0.00000 0.00284 0.00040 0.00000
34 4S 0.00000 0.00000 -0.01851 -0.00013 0.00000
35 5PX 0.00909 0.00000 0.00000 0.00000 0.00054
36 5PY 0.00000 0.00909 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00251 0.00256 0.00000
38 6PX 0.04128 0.00000 0.00000 0.00000 0.00189
39 6PY 0.00000 0.04128 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00366 0.00216 0.00000
41 7PX 0.04403 0.00000 0.00000 0.00000 0.00047
42 7PY 0.00000 0.04403 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 -0.00599 -0.00014 0.00000
44 8D 0 0.00000 0.00000 -0.00014 0.00034 0.00000
45 8D+1 0.00047 0.00000 0.00000 0.00000 0.00013
46 8D-1 0.00000 0.00047 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 -0.00073 0.00001 0.00000
50 9D+1 0.00451 0.00000 0.00000 0.00000 0.00035
51 9D-1 0.00000 0.00451 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.00006 0.00007 0.00000
55 10F+1 0.00013 0.00000 0.00000 0.00000 0.00011
56 10F-1 0.00000 0.00013 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00078
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00135
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00295
21 9D-1 0.00079 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 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 0.00000 0.00000 -0.00129 0.00000
32 2S 0.00000 0.00000 0.00000 0.00607 0.00000
33 3S 0.00000 0.00000 0.00000 0.00176 0.00000
34 4S 0.00000 0.00000 0.00000 -0.00002 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00432
36 5PY 0.00054 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00193 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.01196
39 6PY 0.00189 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00069 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00451
42 7PY 0.00047 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 -0.00073 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00035
46 8D-1 0.00013 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 -0.00013 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00110
51 9D-1 0.00035 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00008
56 10F-1 0.00011 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00295
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00017
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00013
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 0.00000 0.00000 -0.00029 0.00000
32 2S 0.00000 0.00000 0.00000 0.00041 0.00000
33 3S 0.00000 0.00000 0.00000 0.00023 0.00000
34 4S 0.00000 0.00000 0.00000 -0.00003 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00078
36 5PY 0.00432 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00115 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00119
39 6PY 0.01196 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00009 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00013
42 7PY 0.00451 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 -0.00006 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00007 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00011
46 8D-1 0.00035 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00008
51 9D-1 0.00110 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00002 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00003
56 10F-1 0.00008 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00013
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
32 2S 0.00000 0.00000 0.00000 0.00000 0.00000
33 3S 0.00000 0.00000 0.00000 0.00000 0.00000
34 4S 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PY 0.00078 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
39 6PY 0.00119 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
42 7PY 0.00013 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00011 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00008 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00003 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 2 N 1S 2.00441
32 2S -0.02424 0.53940
33 3S 0.01204 0.10943 0.04253
34 4S -0.01953 0.30232 0.05269 0.35274
35 5PX 0.00000 0.00000 0.00000 0.00000 0.10692
36 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00000 0.00000 0.00000 0.00000 0.08602
39 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00000 0.00000 0.00000 0.00000 0.01795
42 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 5PY 0.10692
37 5PZ 0.00000 0.19224
38 6PX 0.00000 0.00000 0.18633
39 6PY 0.08602 0.00000 0.00000 0.18633
40 6PZ 0.00000 0.13564 0.00000 0.00000 0.25852
41 7PX 0.00000 0.00000 0.07280 0.00000 0.00000
42 7PY 0.01795 0.00000 0.00000 0.07280 0.00000
43 7PZ 0.00000 0.02155 0.00000 0.00000 0.07801
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 7PX 0.06386
42 7PY 0.00000 0.06386
43 7PZ 0.00000 0.00000 0.05687
44 8D 0 0.00000 0.00000 0.00000 0.00148
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00078
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00072 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00079
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 8D-1 0.00078
47 8D+2 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00135
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00295
51 9D-1 0.00079 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9D-1 0.00295
52 9D+2 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00017
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00013
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 10F-1 0.00013
57 10F+2 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.96485 0.98242 0.98242 0.00000
2 2S 0.98139 0.49069 0.49069 0.00000
3 3S 0.22774 0.11387 0.11387 0.00000
4 4S 0.58699 0.29349 0.29349 0.00000
5 5PX 0.24093 0.12047 0.12047 0.00000
6 5PY 0.24093 0.12047 0.12047 0.00000
7 5PZ 0.42635 0.21317 0.21317 0.00000
8 6PX 0.47138 0.23569 0.23569 0.00000
9 6PY 0.47138 0.23569 0.23569 0.00000
10 6PZ 0.63638 0.31819 0.31819 0.00000
11 7PX 0.25413 0.12706 0.12706 0.00000
12 7PY 0.25413 0.12706 0.12706 0.00000
13 7PZ 0.15526 0.07763 0.07763 0.00000
14 8D 0 0.00892 0.00446 0.00446 0.00000
15 8D+1 0.00506 0.00253 0.00253 0.00000
16 8D-1 0.00506 0.00253 0.00253 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.01037 0.00518 0.00518 0.00000
20 9D+1 0.02605 0.01302 0.01302 0.00000
21 9D-1 0.02605 0.01302 0.01302 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00176 0.00088 0.00088 0.00000
25 10F+1 0.00245 0.00123 0.00123 0.00000
26 10F-1 0.00245 0.00123 0.00123 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
31 2 N 1S 1.96485 0.98242 0.98242 0.00000
32 2S 0.98139 0.49069 0.49069 0.00000
33 3S 0.22774 0.11387 0.11387 0.00000
34 4S 0.58699 0.29349 0.29349 0.00000
35 5PX 0.24093 0.12047 0.12047 0.00000
36 5PY 0.24093 0.12047 0.12047 0.00000
37 5PZ 0.42635 0.21317 0.21317 0.00000
38 6PX 0.47138 0.23569 0.23569 0.00000
39 6PY 0.47138 0.23569 0.23569 0.00000
40 6PZ 0.63638 0.31819 0.31819 0.00000
41 7PX 0.25413 0.12706 0.12706 0.00000
42 7PY 0.25413 0.12706 0.12706 0.00000
43 7PZ 0.15526 0.07763 0.07763 0.00000
44 8D 0 0.00892 0.00446 0.00446 0.00000
45 8D+1 0.00506 0.00253 0.00253 0.00000
46 8D-1 0.00506 0.00253 0.00253 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.01037 0.00518 0.00518 0.00000
50 9D+1 0.02605 0.01302 0.01302 0.00000
51 9D-1 0.02605 0.01302 0.01302 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00176 0.00088 0.00088 0.00000
55 10F+1 0.00245 0.00123 0.00123 0.00000
56 10F-1 0.00245 0.00123 0.00123 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 N 6.219137 0.780863
2 N 0.780863 6.219137
Atomic-Atomic Spin Densities.
1 2
1 N 0.000000 0.000000
2 N 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 N 0.000000 0.000000
2 N 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 0.000000
2 N 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 39.0353
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= -10.2801 YY= -10.2801 ZZ= -11.6467
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.4555 YY= 0.4555 ZZ= -0.9111
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= -8.6293 YYYY= -8.6293 ZZZZ= -31.1664 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.8764 XXZZ= -6.1610 YYZZ= -6.1610
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.359835887100D+01 E-N=-3.029998244524D+02 KE= 1.087615885296D+02
Symmetry AG KE= 5.340445425916D+01
Symmetry B1G KE= 4.639001668861D-34
Symmetry B2G KE=-3.009245287275D-20
Symmetry B3G KE=-1.938604251401D-20
Symmetry AU KE= 3.392685243425D-33
Symmetry B1U KE= 4.887504547808D+01
Symmetry B2U KE= 3.241044396158D+00
Symmetry B3U KE= 3.241044396158D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -15.682031 22.112688
2 (SGU)--O -15.678515 22.141920
3 (SGG)--O -1.468816 2.554145
4 (SGU)--O -0.777795 2.295603
5 (SGG)--O -0.632242 2.035394
6 (PIU)--O -0.611548 1.620522
7 (PIU)--O -0.611548 1.620522
8 (PIG)--V 0.161390 1.661864
9 (PIG)--V 0.161390 1.661864
10 (SGU)--V 0.425368 0.886038
11 (SGG)--V 0.561991 0.998836
12 (PIU)--V 0.562682 1.246771
13 (PIU)--V 0.562682 1.246771
14 (SGG)--V 0.672395 1.800706
15 (PIG)--V 0.731779 1.866969
16 (PIG)--V 0.731779 1.866969
17 (SGU)--V 0.924805 2.069646
18 (DLTG)--V 1.048359 1.507595
19 (DLTG)--V 1.048359 1.507595
20 (SGU)--V 1.088825 3.269980
21 (PIU)--V 1.342245 1.955485
22 (PIU)--V 1.342245 1.955485
23 (DLTU)--V 1.512495 1.886570
24 (DLTU)--V 1.512495 1.886570
25 (SGG)--V 1.932413 2.678831
26 (PIG)--V 1.941121 2.560352
27 (PIG)--V 1.941121 2.560352
28 (SGU)--V 2.246929 4.839440
29 (PIU)--V 3.165894 7.206601
30 (PIU)--V 3.165894 7.206601
31 (SGG)--V 3.303014 5.681838
32 (PIG)--V 3.508509 7.232716
33 (PIG)--V 3.508509 7.232716
34 (SGU)--V 3.757336 8.207071
35 (DLTG)--V 3.828358 4.686322
36 (DLTG)--V 3.828358 4.686322
37 (PHIU)--V 3.958738 4.695547
38 (PHIU)--V 3.958738 4.695547
39 (PIU)--V 3.986661 5.624660
40 (PIU)--V 3.986661 5.624660
41 (SGG)--V 4.391263 7.504382
42 (PHIG)--V 4.446717 5.188139
43 (PHIG)--V 4.446717 5.188139
44 (DLTG)--V 4.771992 6.581371
45 (DLTG)--V 4.771992 6.581371
46 (PIG)--V 4.884882 6.401402
47 (PIG)--V 4.884882 6.401402
48 (DLTU)--V 4.907377 6.760897
49 (DLTU)--V 4.907377 6.760897
50 (SGU)--V 5.023275 6.192324
51 (DLTU)--V 5.307322 6.128299
52 (DLTU)--V 5.307322 6.128299
53 (PIU)--V 5.418753 6.751898
54 (PIU)--V 5.418753 6.751898
55 (SGG)--V 5.561396 13.001353
56 (SGU)--V 6.179120 10.428350
57 (PIG)--V 6.855758 8.431610
58 (PIG)--V 6.855758 8.431610
59 (SGG)--V 7.011319 15.076792
60 (SGU)--V 16.681798 38.586384
Total kinetic energy from orbitals= 1.087615885296D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
2 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
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 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 Fri Mar 29 20:08:34 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVTZ\N2\LOOS\29-Mar-2019\0\\#
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\N\N,1,1.0987918\\Version
=ES64L-G09RevD.01\State=1-SGG\HF=-108.9832537\MP2=-109.3572341\MP3=-10
9.3493809\PUHF=-108.9832537\PMP2-0=-109.3572341\MP4SDQ=-109.357658\CCS
D=-109.3553489\CCSD(T)=-109.3738716\RMSD=1.603e-09\PG=D*H [C*(N1.N1)]\
\@
A great many people think they are thinking when they
are merely rearranging their prejudices.
-- William James
Job cpu time: 0 days 0 hours 4 minutes 41.2 seconds.
File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Mar 29 20:08:34 2019.
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