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srDFT_G2/G09/Large_core/Molecules/avtz/NH.out

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aug
2019-04-05 09:54:06 +02:00
Entering Gaussian System, Link 0=g09
Input=NH.inp
Output=NH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-130686.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 130687.
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
5-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
N
H 1 RNH
Variables:
RNH 1.04473
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 1
AtmWgt= 14.0030740 1.0078250
NucSpn= 2 1
AtZEff= 0.0000000 0.0000000
NQMom= 2.0440000 0.0000000
NMagM= 0.4037610 2.7928460
AtZNuc= 7.0000000 1.0000000
Leave Link 101 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.044733
---------------------------------------------------------------------
Stoichiometry HN(3)
Framework group C*V[C*(HN)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.130592
2 1 0 0.000000 0.000000 -0.914141
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012
Leave Link 202 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 41 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.246782359255
0.1142000000D+05 0.5345638595D-03
0.1712000000D+04 0.4134356596D-02
0.3893000000D+03 0.2123353578D-01
0.1100000000D+03 0.8250062241D-01
0.3557000000D+02 0.2381388709D+00
0.1254000000D+02 0.4425515469D+00
0.4644000000D+01 0.3537574220D+00
Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.246782359255
0.3893000000D+03 -0.4898673501D-04
0.1100000000D+03 -0.1195273230D-02
0.3557000000D+02 -0.1034907144D-01
0.1254000000D+02 -0.6486801896D-01
0.4644000000D+01 -0.1715524774D+00
0.5118000000D+00 0.1072895678D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.246782359255
0.1293000000D+01 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.246782359255
0.1787000000D+00 0.1000000000D+01
Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.246782359255
0.5760000000D-01 0.1000000000D+01
Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.246782359255
0.2663000000D+02 0.3980721230D-01
0.5948000000D+01 0.2490026605D+00
0.1742000000D+01 0.8104797267D+00
Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.246782359255
0.5550000000D+00 0.1000000000D+01
Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.246782359255
0.1725000000D+00 0.1000000000D+01
Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.246782359255
0.4910000000D-01 0.1000000000D+01
Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.246782359255
0.1654000000D+01 0.1000000000D+01
Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.246782359255
0.4690000000D+00 0.1000000000D+01
Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.246782359255
0.1510000000D+00 0.1000000000D+01
Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.246782359255
0.1093000000D+01 0.1000000000D+01
Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.246782359255
0.3640000000D+00 0.1000000000D+01
Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 0.000000000000 -1.727476514787
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 0.000000000000 -1.727476514787
0.3258000000D+00 0.1000000000D+01
Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -1.727476514787
0.1027000000D+00 0.1000000000D+01
Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -1.727476514787
0.2526000000D-01 0.1000000000D+01
Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 0.000000000000 -1.727476514787
0.1407000000D+01 0.1000000000D+01
Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 0.000000000000 -1.727476514787
0.3880000000D+00 0.1000000000D+01
Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 0.000000000000 -1.727476514787
0.1020000000D+00 0.1000000000D+01
Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 0.000000000000 -1.727476514787
0.1057000000D+01 0.1000000000D+01
Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 0.000000000000 -1.727476514787
0.2470000000D+00 0.1000000000D+01
There are 37 symmetry adapted cartesian basis functions of A1 symmetry.
There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
There are 18 symmetry adapted cartesian basis functions of B1 symmetry.
There are 18 symmetry adapted cartesian basis functions of B2 symmetry.
There are 30 symmetry adapted basis functions of A1 symmetry.
There are 7 symmetry adapted basis functions of A2 symmetry.
There are 16 symmetry adapted basis functions of B1 symmetry.
There are 16 symmetry adapted basis functions of B2 symmetry.
69 basis functions, 99 primitive gaussians, 80 cartesian basis functions
5 alpha electrons 3 beta electrons
nuclear repulsion energy 3.5456343097 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 69 RedAO= T EigKep= 9.67D-04 NBF= 30 7 16 16
NBsUse= 69 1.00D-06 EigRej= -1.00D+00 NBFU= 30 7 16 16
Leave Link 302 at Fri Apr 5 08:27:09 2019, MaxMem= 13421772800 cpu: 3.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 08:27:10 2019, MaxMem= 13421772800 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -54.8604176140433
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI)
(DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG)
(SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA)
(DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
(SG) (SG)
The electronic state of the initial guess is 3-SG.
Leave Link 401 at Fri Apr 5 08:27:10 2019, MaxMem= 13421772800 cpu: 5.0
(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=4925458.
IVT= 40327 IEndB= 40327 NGot= 13421772800 MDV= 13420219505
LenX= 13420219505 LenY= 13420212664
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= 2415 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -54.9585313387698
DIIS: error= 3.86D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -54.9585313387698 IErMin= 1 ErrMin= 3.86D-02
ErrMax= 3.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-02 BMatP= 7.24D-02
IDIUse=3 WtCom= 6.14D-01 WtEn= 3.86D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.186 Goal= None Shift= 0.000
GapD= 0.186 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=1.90D-03 MaxDP=4.38D-02 OVMax= 6.71D-02
Cycle 2 Pass 1 IDiag 1:
E= -54.9651291359160 Delta-E= -0.006597797146 Rises=F Damp=T
DIIS: error= 2.07D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -54.9651291359160 IErMin= 2 ErrMin= 2.07D-02
ErrMax= 2.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 7.24D-02
IDIUse=3 WtCom= 7.93D-01 WtEn= 2.07D-01
Coeff-Com: -0.962D+00 0.196D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.763D+00 0.176D+01
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=1.95D-03 MaxDP=5.46D-02 DE=-6.60D-03 OVMax= 1.16D-01
Cycle 3 Pass 1 IDiag 1:
E= -54.9645392786189 Delta-E= 0.000589857297 Rises=F Damp=F
DIIS: error= 1.37D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -54.9651291359160 IErMin= 3 ErrMin= 1.37D-02
ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-03 BMatP= 1.97D-02
IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01
Coeff-Com: -0.622D+00 0.119D+01 0.431D+00
Coeff-En: 0.000D+00 0.525D+00 0.475D+00
Coeff: -0.537D+00 0.110D+01 0.437D+00
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=1.37D-03 MaxDP=4.33D-02 DE= 5.90D-04 OVMax= 7.53D-02
Cycle 4 Pass 1 IDiag 1:
E= -54.9737443450190 Delta-E= -0.009205066400 Rises=F Damp=F
DIIS: error= 3.11D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -54.9737443450190 IErMin= 4 ErrMin= 3.11D-03
ErrMax= 3.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-04 BMatP= 5.52D-03
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.11D-02
Coeff-Com: -0.322D+00 0.597D+00 0.878D-01 0.637D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.312D+00 0.579D+00 0.851D-01 0.648D+00
Gap= 0.151 Goal= None Shift= 0.000
RMSDP=2.02D-04 MaxDP=3.96D-03 DE=-9.21D-03 OVMax= 1.00D-02
Cycle 5 Pass 1 IDiag 1:
E= -54.9741939952829 Delta-E= -0.000449650264 Rises=F Damp=F
DIIS: error= 2.05D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -54.9741939952829 IErMin= 5 ErrMin= 2.05D-03
ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-04 BMatP= 3.64D-04
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02
Coeff-Com: 0.367D-01-0.679D-01-0.125D+00-0.672D+00 0.183D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.360D-01-0.666D-01-0.122D+00-0.658D+00 0.181D+01
Gap= 0.148 Goal= None Shift= 0.000
RMSDP=2.77D-04 MaxDP=8.26D-03 DE=-4.50D-04 OVMax= 1.81D-02
Cycle 6 Pass 1 IDiag 1:
E= -54.9744435788464 Delta-E= -0.000249583564 Rises=F Damp=F
DIIS: error= 2.82D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -54.9744435788464 IErMin= 6 ErrMin= 2.82D-04
ErrMax= 2.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 1.19D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.82D-03
Coeff-Com: 0.460D-01-0.858D-01 0.115D-01 0.108D-01-0.114D+00 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.459D-01-0.856D-01 0.115D-01 0.108D-01-0.114D+00 0.113D+01
Gap= 0.149 Goal= None Shift= 0.000
RMSDP=4.37D-05 MaxDP=9.45D-04 DE=-2.50D-04 OVMax= 1.12D-03
Cycle 7 Pass 1 IDiag 1:
E= -54.9744470480341 Delta-E= -0.000003469188 Rises=F Damp=F
DIIS: error= 2.75D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -54.9744470480341 IErMin= 7 ErrMin= 2.75D-04
ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 4.74D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03
Coeff-Com: 0.138D-01-0.260D-01 0.219D-02 0.272D-01 0.148D-01 0.310D-01
Coeff-Com: 0.937D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.138D-01-0.259D-01 0.218D-02 0.271D-01 0.148D-01 0.309D-01
Coeff: 0.937D+00
Gap= 0.149 Goal= None Shift= 0.000
RMSDP=2.83D-05 MaxDP=6.09D-04 DE=-3.47D-06 OVMax= 1.45D-03
Cycle 8 Pass 1 IDiag 1:
E= -54.9744508883654 Delta-E= -0.000003840331 Rises=F Damp=F
DIIS: error= 7.71D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -54.9744508883654 IErMin= 8 ErrMin= 7.71D-05
ErrMax= 7.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-07 BMatP= 2.37D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.293D-02-0.560D-02-0.790D-03 0.930D-02 0.274D-01-0.110D+00
Coeff-Com: 0.231D+00 0.846D+00
Coeff: 0.293D-02-0.560D-02-0.790D-03 0.930D-02 0.274D-01-0.110D+00
Coeff: 0.231D+00 0.846D+00
Gap= 0.149 Goal= None Shift= 0.000
RMSDP=1.06D-05 MaxDP=3.30D-04 DE=-3.84D-06 OVMax= 5.36D-04
Cycle 9 Pass 1 IDiag 1:
E= -54.9744513002659 Delta-E= -0.000000411900 Rises=F Damp=F
DIIS: error= 1.82D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -54.9744513002659 IErMin= 9 ErrMin= 1.82D-05
ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.70D-09 BMatP= 2.31D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.786D-04 0.150D-03-0.250D-03-0.223D-02 0.274D-02 0.329D-02
Coeff-Com: -0.785D-01-0.619D-01 0.114D+01
Coeff: -0.786D-04 0.150D-03-0.250D-03-0.223D-02 0.274D-02 0.329D-02
Coeff: -0.785D-01-0.619D-01 0.114D+01
Gap= 0.149 Goal= None Shift= 0.000
RMSDP=2.00D-06 MaxDP=5.46D-05 DE=-4.12D-07 OVMax= 1.36D-04
Cycle 10 Pass 1 IDiag 1:
E= -54.9744513181691 Delta-E= -0.000000017903 Rises=F Damp=F
DIIS: error= 4.43D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -54.9744513181691 IErMin=10 ErrMin= 4.43D-07
ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-11 BMatP= 9.70D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.173D-04 0.348D-04 0.516D-04-0.901D-04-0.160D-02 0.571D-02
Coeff-Com: -0.340D-02-0.381D-01-0.187D-01 0.106D+01
Coeff: -0.173D-04 0.348D-04 0.516D-04-0.901D-04-0.160D-02 0.571D-02
Coeff: -0.340D-02-0.381D-01-0.187D-01 0.106D+01
Gap= 0.149 Goal= None Shift= 0.000
RMSDP=5.98D-08 MaxDP=1.17D-06 DE=-1.79D-08 OVMax= 2.42D-06
Cycle 11 Pass 1 IDiag 1:
E= -54.9744513181863 Delta-E= -0.000000000017 Rises=F Damp=F
DIIS: error= 1.09D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -54.9744513181863 IErMin=11 ErrMin= 1.09D-07
ErrMax= 1.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-13 BMatP= 1.16D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.118D-05-0.225D-05-0.112D-04-0.299D-04 0.186D-03-0.601D-03
Coeff-Com: 0.130D-02 0.526D-02-0.199D-01-0.116D+00 0.113D+01
Coeff: 0.118D-05-0.225D-05-0.112D-04-0.299D-04 0.186D-03-0.601D-03
Coeff: 0.130D-02 0.526D-02-0.199D-01-0.116D+00 0.113D+01
Gap= 0.149 Goal= None Shift= 0.000
RMSDP=2.44D-08 MaxDP=6.69D-07 DE=-1.72D-11 OVMax= 1.22D-06
Cycle 12 Pass 1 IDiag 1:
E= -54.9744513181878 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.93D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -54.9744513181878 IErMin=12 ErrMin= 1.93D-08
ErrMax= 1.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-14 BMatP= 7.19D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.254D-06-0.604D-06 0.160D-05 0.113D-04 0.899D-05-0.528D-04
Coeff-Com: -0.107D-04 0.134D-03 0.260D-02-0.112D-01-0.137D+00 0.115D+01
Coeff: 0.254D-06-0.604D-06 0.160D-05 0.113D-04 0.899D-05-0.528D-04
Coeff: -0.107D-04 0.134D-03 0.260D-02-0.112D-01-0.137D+00 0.115D+01
Gap= 0.149 Goal= None Shift= 0.000
RMSDP=3.44D-09 MaxDP=9.25D-08 DE=-1.49D-12 OVMax= 1.55D-07
SCF Done: E(ROHF) = -54.9744513182 A.U. after 12 cycles
NFock= 12 Conv=0.34D-08 -V/T= 2.0012
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 5.490758277112D+01 PE=-1.364644233232D+02 EE= 2.303675492425D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Fri Apr 5 08:27:10 2019, MaxMem= 13421772800 cpu: 15.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 2.53D-02 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.71D-04
Largest core mixing into a valence orbital is 2.23D-05
Largest valence mixing into a core orbital is 2.28D-04
Largest core mixing into a valence orbital is 6.20D-05
Range of M.O.s used for correlation: 2 69
NBasis= 69 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 68 NOA= 4 NOB= 2 NVA= 64 NVB= 66
**** Warning!!: The largest alpha MO coefficient is 0.12585015D+02
**** Warning!!: The largest beta MO coefficient is 0.12677443D+02
Singles contribution to E2= -0.4702182364D-02
Leave Link 801 at Fri Apr 5 08:27:11 2019, MaxMem= 13421772800 cpu: 6.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 13421461772
LASXX= 152996 LTotXX= 152996 LenRXX= 152996
LTotAB= 162102 MaxLAS= 881280 LenRXY= 881280
NonZer= 931872 LenScr= 1966080 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3000356
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 2 LenV= 13421461772
LASXX= 79921 LTotXX= 79921 LenRXX= 440640
LTotAB= 75258 MaxLAS= 440640 LenRXY= 75258
NonZer= 465936 LenScr= 1310720 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1826618
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.8119474090D-02 E2= -0.2970326317D-01
alpha-beta T2 = 0.2978087703D-01 E2= -0.1099159138D+00
beta-beta T2 = 0.1046683165D-02 E2= -0.3612756484D-02
ANorm= 0.1020557759D+01
E2 = -0.1479341158D+00 EUMP2 = -0.55122385434004D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.54974451318D+02 E(PMP2)= -0.55122385434D+02
Leave Link 804 at Fri Apr 5 08:27:12 2019, MaxMem= 13421772800 cpu: 16.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=4865973.
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= 2415 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= 24
NAB= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.19497453D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.9245739D-02 conv= 1.00D-05.
RLE energy= -0.1450481787
E3= -0.16594344D-01 EROMP3= -0.55138979778D+02
E4(SDQ)= -0.13970349D-02 ROMP4(SDQ)= -0.55140376813D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.14498723 E(Corr)= -55.119438553
NORM(A)= 0.10195258D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.1311344D-01 conv= 1.00D-05.
RLE energy= -0.1479334799
DE(Corr)= -0.16123685 E(CORR)= -55.135688163 Delta=-1.62D-02
NORM(A)= 0.10204760D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 9.8816887D-02 conv= 1.00D-05.
RLE energy= -0.1550603872
DE(Corr)= -0.16185430 E(CORR)= -55.136305614 Delta=-6.17D-04
NORM(A)= 0.10232581D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.1451456D-02 conv= 1.00D-05.
RLE energy= -0.1714442432
DE(Corr)= -0.16350771 E(CORR)= -55.137959026 Delta=-1.65D-03
NORM(A)= 0.10314377D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.8390886D-02 conv= 1.00D-05.
RLE energy= -0.1664789089
DE(Corr)= -0.16739662 E(CORR)= -55.141847943 Delta=-3.89D-03
NORM(A)= 0.10288172D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.2470832D-03 conv= 1.00D-05.
RLE energy= -0.1662155910
DE(Corr)= -0.16626667 E(CORR)= -55.140717989 Delta= 1.13D-03
NORM(A)= 0.10287007D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.4101960D-04 conv= 1.00D-05.
RLE energy= -0.1662224585
DE(Corr)= -0.16621395 E(CORR)= -55.140665271 Delta= 5.27D-05
NORM(A)= 0.10287072D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.2274466D-04 conv= 1.00D-05.
RLE energy= -0.1662136083
DE(Corr)= -0.16621725 E(CORR)= -55.140668567 Delta=-3.30D-06
NORM(A)= 0.10286987D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 9.1311396D-05 conv= 1.00D-05.
RLE energy= -0.1662141273
DE(Corr)= -0.16621390 E(CORR)= -55.140665220 Delta= 3.35D-06
NORM(A)= 0.10286988D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.4437804D-05 conv= 1.00D-05.
RLE energy= -0.1662140343
DE(Corr)= -0.16621412 E(CORR)= -55.140665436 Delta=-2.16D-07
NORM(A)= 0.10286990D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.7055161D-05 conv= 1.00D-05.
RLE energy= -0.1662144632
DE(Corr)= -0.16621421 E(CORR)= -55.140665532 Delta=-9.54D-08
NORM(A)= 0.10286996D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 5.9692569D-06 conv= 1.00D-05.
RLE energy= -0.1662144565
DE(Corr)= -0.16621444 E(CORR)= -55.140665760 Delta=-2.28D-07
NORM(A)= 0.10286996D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.7228010D-06 conv= 1.00D-05.
RLE energy= -0.1662144419
DE(Corr)= -0.16621444 E(CORR)= -55.140665761 Delta=-1.32D-09
NORM(A)= 0.10286996D+01
CI/CC converged in 13 iterations to DelEn=-1.32D-09 Conv= 1.00D-07 ErrA1= 2.72D-06 Conv= 1.00D-05
Largest amplitude= 2.82D-02
Time for triples= 1985.88 seconds.
T4(CCSD)= -0.43882041D-02
T5(CCSD)= 0.30775357D-04
CCSD(T)= -0.55145023190D+02
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 08:28:46 2019, MaxMem= 13421772800 cpu: 2179.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (PHI) (PHI)
(DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG)
(SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG)
(PI) (PI) (SG) (PI) (PI) (PHI) (PHI) (SG) (DLTA)
(DLTA) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (SG)
(SG) (SG)
The electronic state is 3-SG.
Alpha occ. eigenvalues -- -15.64116 -1.15734 -0.58769 -0.53786 -0.53786
Alpha virt. eigenvalues -- 0.02942 0.12650 0.12650 0.12670 0.16045
Alpha virt. eigenvalues -- 0.23630 0.26242 0.26242 0.41355 0.44935
Alpha virt. eigenvalues -- 0.44935 0.49972 0.55413 0.55413 0.74804
Alpha virt. eigenvalues -- 0.74804 0.75955 0.79827 0.91034 0.91034
Alpha virt. eigenvalues -- 0.94492 0.94492 0.99066 1.31559 1.31853
Alpha virt. eigenvalues -- 1.31853 1.48342 1.48342 1.50766 1.50766
Alpha virt. eigenvalues -- 1.67639 1.70381 1.70381 1.75342 1.75342
Alpha virt. eigenvalues -- 2.09717 2.17279 2.18746 2.18746 3.20003
Alpha virt. eigenvalues -- 3.42509 3.42509 3.89192 3.89192 3.97964
Alpha virt. eigenvalues -- 4.06018 4.06018 4.53315 4.69197 4.69197
Alpha virt. eigenvalues -- 4.84069 4.84069 4.91723 5.00621 5.00621
Alpha virt. eigenvalues -- 5.09148 5.09148 5.27299 5.27299 5.90460
Alpha virt. eigenvalues -- 5.90460 6.01284 6.27458 11.60726
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.64116 -1.15734 -0.58769 -0.53786 -0.53786
1 1 N 1S 0.97802 -0.19419 -0.08189 0.00000 0.00000
2 2S -0.01025 0.48764 0.22966 0.00000 0.00000
3 3S 0.04177 0.12873 0.06461 0.00000 0.00000
4 4S 0.00250 0.32299 0.28209 0.00000 0.00000
5 5S 0.00008 0.02420 0.04365 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.35725
7 6PY 0.00000 0.00000 0.00000 0.35725 0.00000
8 6PZ -0.00206 -0.06365 0.26846 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.48345
10 7PY 0.00000 0.00000 0.00000 0.48345 0.00000
11 7PZ 0.00211 -0.09117 0.33946 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.32845
13 8PY 0.00000 0.00000 0.00000 0.32845 0.00000
14 8PZ -0.00041 -0.04390 0.20849 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.02222
16 9PY 0.00000 0.00000 0.00000 0.02222 0.00000
17 9PZ -0.00022 -0.00374 0.01181 0.00000 0.00000
18 10D 0 0.00024 0.00790 -0.01302 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00687
20 10D-1 0.00000 0.00000 0.00000 -0.00687 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00061 0.01893 -0.02217 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.01443
25 11D-1 0.00000 0.00000 0.00000 -0.01443 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00017 0.00379 -0.00510 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00863
30 12D-1 0.00000 0.00000 0.00000 -0.00863 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.00001 -0.00236 0.00115 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00252
35 13F-1 0.00000 0.00000 0.00000 -0.00252 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00016 -0.00336 0.00038 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00357
42 14F-1 0.00000 0.00000 0.00000 -0.00357 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00046 0.12131 -0.14489 0.00000 0.00000
48 2S 0.00196 0.12124 -0.25353 0.00000 0.00000
49 3S -0.00114 -0.02535 -0.10042 0.00000 0.00000
50 4S 0.00006 -0.00358 -0.00204 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00854
52 5PY 0.00000 0.00000 0.00000 0.00854 0.00000
53 5PZ 0.00011 0.01464 -0.01187 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.02550
55 6PY 0.00000 0.00000 0.00000 0.02550 0.00000
56 6PZ 0.00143 0.00754 -0.01933 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00710
58 7PY 0.00000 0.00000 0.00000 0.00710 0.00000
59 7PZ -0.00013 -0.01635 0.00640 0.00000 0.00000
60 8D 0 -0.00017 0.00344 -0.00503 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00413
62 8D-1 0.00000 0.00000 0.00000 0.00413 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00059 -0.00324 0.00423 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00696
67 9D-1 0.00000 0.00000 0.00000 0.00696 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.02942 0.12650 0.12650 0.12670 0.16045
1 1 N 1S -0.02097 0.00763 0.00000 0.00000 0.05905
2 2S 0.06054 0.02790 0.00000 0.00000 -0.14022
3 3S 0.01138 0.00762 0.00000 0.00000 -0.06506
4 4S 0.80156 -1.47159 0.00000 0.00000 1.78290
5 5S 2.14199 -3.19140 0.00000 0.00000 5.24917
6 6PX 0.00000 0.00000 0.00000 -0.08067 0.00000
7 6PY 0.00000 0.00000 -0.08067 0.00000 0.00000
8 6PZ -0.02429 -0.08496 0.00000 0.00000 0.04225
9 7PX 0.00000 0.00000 0.00000 -0.05672 0.00000
10 7PY 0.00000 0.00000 -0.05672 0.00000 0.00000
11 7PZ -0.08408 0.01680 0.00000 0.00000 -0.07397
12 8PX 0.00000 0.00000 0.00000 -0.13310 0.00000
13 8PY 0.00000 0.00000 -0.13310 0.00000 0.00000
14 8PZ -0.52333 0.58930 0.00000 0.00000 -1.34163
15 9PX 0.00000 0.00000 0.00000 1.45987 0.00000
16 9PY 0.00000 0.00000 1.45987 0.00000 0.00000
17 9PZ -0.50204 2.08307 0.00000 0.00000 -0.52995
18 10D 0 -0.00109 -0.00021 0.00000 0.00000 -0.00430
19 10D+1 0.00000 0.00000 0.00000 -0.00135 0.00000
20 10D-1 0.00000 0.00000 -0.00135 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.05621 -0.05359 0.00000 0.00000 0.17251
24 11D+1 0.00000 0.00000 0.00000 0.01972 0.00000
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49 3S -1.54285 3.37980 0.00000 0.00000 -3.87014
50 4S -2.01379 1.25614 0.00000 0.00000 -2.09222
51 5PX 0.00000 0.00000 0.00000 0.00007 0.00000
52 5PY 0.00000 0.00000 0.00007 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.23630 0.26242 0.26242 0.41355 0.44935
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4 4S -0.42702 0.00000 0.00000 -6.72279 0.00000
5 5S 3.13903 0.00000 0.00000 -6.98422 0.00000
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48 2S -0.80601 0.00000 0.00000 1.25498 0.00000
49 3S -2.66114 0.00000 0.00000 10.74208 0.00000
50 4S -0.57587 0.00000 0.00000 1.67613 0.00000
51 5PX 0.00000 0.00000 -0.00480 0.00000 0.00000
52 5PY 0.00000 -0.00480 0.00000 0.00000 0.00000
53 5PZ 0.00394 0.00000 0.00000 -0.01747 0.00000
54 6PX 0.00000 0.00000 0.31475 0.00000 0.00000
55 6PY 0.00000 0.31475 0.00000 0.00000 0.00000
56 6PZ -0.12810 0.00000 0.00000 0.82989 0.00000
57 7PX 0.00000 0.00000 2.73543 0.00000 0.00000
58 7PY 0.00000 2.73543 0.00000 0.00000 0.00000
59 7PZ 1.33394 0.00000 0.00000 4.50791 0.00000
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61 8D+1 0.00000 0.00000 0.00251 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.44935 0.49972 0.55413 0.55413 0.74804
1 1 N 1S 0.00000 0.01249 0.00000 0.00000 0.05034
2 2S 0.00000 0.15954 0.00000 0.00000 -0.16183
3 3S 0.00000 0.06583 0.00000 0.00000 0.00010
4 4S 0.00000 -2.23479 0.00000 0.00000 -1.16307
5 5S 0.00000 -4.02164 0.00000 0.00000 -0.59367
6 6PX 0.00000 0.00000 0.00000 -0.03592 0.00000
7 6PY 0.00000 0.00000 -0.03592 0.00000 0.00000
8 6PZ 0.00000 -0.04683 0.00000 0.00000 0.06583
9 7PX 0.00000 0.00000 0.00000 -0.13372 0.00000
10 7PY 0.00000 0.00000 -0.13372 0.00000 0.00000
11 7PZ 0.00000 0.15757 0.00000 0.00000 0.16302
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13 8PY 0.00000 0.00000 -1.28721 0.00000 0.00000
14 8PZ 0.00000 2.37876 0.00000 0.00000 2.77140
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28 12D 0 0.00000 -2.05117 0.00000 0.00000 -1.90003
29 12D+1 0.00000 0.00000 0.00000 2.02110 0.00000
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31 12D+2 1.10270 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 1.83908 0.00000 0.00000 4.07715
49 3S 0.00000 5.46739 0.00000 0.00000 -0.35961
50 4S 0.00000 0.62122 0.00000 0.00000 0.14629
51 5PX 0.00000 0.00000 0.00000 -0.04737 0.00000
52 5PY 0.00000 0.00000 -0.04737 0.00000 0.00000
53 5PZ 0.00000 0.01329 0.00000 0.00000 0.06061
54 6PX 0.00000 0.00000 0.00000 0.50109 0.00000
55 6PY 0.00000 0.00000 0.50109 0.00000 0.00000
56 6PZ 0.00000 0.58958 0.00000 0.00000 -0.02637
57 7PX 0.00000 0.00000 0.00000 2.37485 0.00000
58 7PY 0.00000 0.00000 2.37485 0.00000 0.00000
59 7PZ 0.00000 -0.39661 0.00000 0.00000 -0.77699
60 8D 0 0.00000 0.04221 0.00000 0.00000 0.00097
61 8D+1 0.00000 0.00000 0.00000 0.00044 0.00000
62 8D-1 0.00000 0.00000 0.00044 0.00000 0.00000
63 8D+2 0.00512 0.00000 0.00000 0.00000 0.00000
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65 9D 0 0.00000 -0.22672 0.00000 0.00000 -0.04344
66 9D+1 0.00000 0.00000 0.00000 0.48387 0.00000
67 9D-1 0.00000 0.00000 0.48387 0.00000 0.00000
68 9D+2 -0.07662 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 0.74804 0.75955 0.79827 0.91034 0.91034
1 1 N 1S 0.00000 0.00000 0.05066 0.00000 0.00000
2 2S 0.00000 0.00000 -0.23188 0.00000 0.00000
3 3S 0.00000 0.00000 0.02751 0.00000 0.00000
4 4S 0.00000 0.00000 -4.53993 0.00000 0.00000
5 5S 0.00000 0.00000 -5.06893 0.00000 0.00000
6 6PX 0.00000 -0.22926 0.00000 0.00000 0.00000
7 6PY -0.22926 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.24860 0.00000 0.00000
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10 7PY -0.64210 0.00000 0.00000 0.00000 0.00000
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12 8PX 0.00000 3.26449 0.00000 0.00000 0.00000
13 8PY 3.26449 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.05019 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 -0.02457 0.00000
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32 12D-2 0.00000 0.00000 0.00000 -0.83346 0.00000
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37 13F-2 0.00000 0.00000 0.00000 -0.02330 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.16228 0.00000
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48 2S 0.00000 0.00000 3.60853 0.00000 0.00000
49 3S 0.00000 0.00000 7.13798 0.00000 0.00000
50 4S 0.00000 0.00000 0.90656 0.00000 0.00000
51 5PX 0.00000 0.03833 0.00000 0.00000 0.00000
52 5PY 0.03833 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.05155 0.00000 0.00000
54 6PX 0.00000 -0.69748 0.00000 0.00000 0.00000
55 6PY -0.69748 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 1.28435 0.00000 0.00000
57 7PX 0.00000 -1.99669 0.00000 0.00000 0.00000
58 7PY -1.99669 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 1.06302 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.07817 0.00000 0.00000
61 8D+1 0.00000 -0.02752 0.00000 0.00000 0.00000
62 8D-1 -0.02752 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 -0.06651
64 8D-2 0.00000 0.00000 0.00000 -0.06651 0.00000
65 9D 0 0.00000 0.00000 -0.40407 0.00000 0.00000
66 9D+1 0.00000 -1.00814 0.00000 0.00000 0.00000
67 9D-1 -1.00814 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 1.43778
69 9D-2 0.00000 0.00000 0.00000 1.43778 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 0.94492 0.94492 0.99066 1.31559 1.31853
1 1 N 1S 0.00000 0.00000 -0.09234 0.01036 0.00000
2 2S 0.00000 0.00000 0.10447 -0.89528 0.00000
3 3S 0.00000 0.00000 0.04674 -0.36913 0.00000
4 4S 0.00000 0.00000 -8.59035 10.89939 0.00000
5 5S 0.00000 0.00000 -3.73199 4.84194 0.00000
6 6PX -0.06061 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -0.06061 0.00000 0.00000 0.06660
8 6PZ 0.00000 0.00000 -0.19137 0.00113 0.00000
9 7PX -0.49314 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.49314 0.00000 0.00000 0.40565
11 7PZ 0.00000 0.00000 0.49524 -1.39786 0.00000
12 8PX -0.60627 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -0.60627 0.00000 0.00000 2.67421
14 8PZ 0.00000 0.00000 2.13007 -6.02272 0.00000
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17 9PZ 0.00000 0.00000 0.52363 -1.48625 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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29 12D+1 -0.04248 0.00000 0.00000 0.00000 0.00000
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54 6PX -0.27512 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 -0.27512 0.00000 0.00000 -2.00849
56 6PZ 0.00000 0.00000 1.45364 -2.89422 0.00000
57 7PX 1.12287 0.00000 0.00000 0.00000 0.00000
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61 8D+1 -0.03138 0.00000 0.00000 0.00000 0.00000
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66 9D+1 1.36628 0.00000 0.00000 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 1.31853 1.48342 1.48342 1.50766 1.50766
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5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.06660 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.40565 0.00000 0.00000 0.00000 0.00000
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12 8PX 2.67421 0.00000 0.00000 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 1.21691
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44 14F-2 0.00000 0.00000 0.00000 0.17449 0.00000
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46 14F-3 0.00000 1.05549 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.09480 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX -2.00849 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX -2.05358 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 -0.00884 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.01993
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66 9D+1 -1.58247 0.00000 0.00000 0.00000 0.00000
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68 9D+2 0.00000 0.00000 0.00000 0.00000 -0.04071
69 9D-2 0.00000 0.00000 0.00000 -0.04071 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 1.67639 1.70381 1.70381 1.75342 1.75342
1 1 N 1S 0.00981 0.00000 0.00000 0.00000 0.00000
2 2S -0.36103 0.00000 0.00000 0.00000 0.00000
3 3S -0.16361 0.00000 0.00000 0.00000 0.00000
4 4S 0.51475 0.00000 0.00000 0.00000 0.00000
5 5S -0.07132 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.03581 0.00000 0.00000
7 6PY 0.00000 -0.03581 0.00000 0.00000 0.00000
8 6PZ 0.04209 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 -0.11886 0.00000 0.00000
10 7PY 0.00000 -0.11886 0.00000 0.00000 0.00000
11 7PZ -0.09850 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.24757 0.00000 0.00000
13 8PY 0.00000 0.24757 0.00000 0.00000 0.00000
14 8PZ -0.07305 0.00000 0.00000 0.00000 0.00000
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16 9PY 0.00000 0.20103 0.00000 0.00000 0.00000
17 9PZ 0.13869 0.00000 0.00000 0.00000 0.00000
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25 11D-1 0.00000 0.52889 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.29301
27 11D-2 0.00000 0.00000 0.00000 -0.29301 0.00000
28 12D 0 -0.64453 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 -0.79942 0.00000 0.00000
30 12D-1 0.00000 -0.79942 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.43975
32 12D-2 0.00000 0.00000 0.00000 -0.43975 0.00000
33 13F 0 -0.15793 0.00000 0.00000 0.00000 0.00000
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35 13F-1 0.00000 -0.09848 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.12137
37 13F-2 0.00000 0.00000 0.00000 -0.12137 0.00000
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40 14F 0 1.14224 0.00000 0.00000 0.00000 0.00000
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43 14F+2 0.00000 0.00000 0.00000 0.00000 1.38867
44 14F-2 0.00000 0.00000 0.00000 1.38867 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.06991 0.00000 0.00000 0.00000 0.00000
48 2S 0.31157 0.00000 0.00000 0.00000 0.00000
49 3S -0.26618 0.00000 0.00000 0.00000 0.00000
50 4S 0.02649 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 -0.01935 0.00000 0.00000
52 5PY 0.00000 -0.01935 0.00000 0.00000 0.00000
53 5PZ -0.06085 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 -0.50131 0.00000 0.00000
55 6PY 0.00000 -0.50131 0.00000 0.00000 0.00000
56 6PZ -0.16271 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 -0.34345 0.00000 0.00000
58 7PY 0.00000 -0.34345 0.00000 0.00000 0.00000
59 7PZ -0.22412 0.00000 0.00000 0.00000 0.00000
60 8D 0 -0.14646 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 -0.05661 0.00000 0.00000
62 8D-1 0.00000 -0.05661 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.01860
64 8D-2 0.00000 0.00000 0.00000 0.01860 0.00000
65 9D 0 0.63779 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.49019 0.00000 0.00000
67 9D-1 0.00000 0.49019 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 1.00335
69 9D-2 0.00000 0.00000 0.00000 1.00335 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 2.09717 2.17279 2.18746 2.18746 3.20003
1 1 N 1S 0.01886 -0.01413 0.00000 0.00000 0.01638
2 2S -0.62027 1.37884 0.00000 0.00000 -0.67146
3 3S -0.50007 0.57906 0.00000 0.00000 -0.34300
4 4S 12.61742 6.19110 0.00000 0.00000 -2.78997
5 5S 4.15208 2.21860 0.00000 0.00000 -0.07824
6 6PX 0.00000 0.00000 0.00000 -0.21602 0.00000
7 6PY 0.00000 0.00000 -0.21602 0.00000 0.00000
8 6PZ -0.09925 -0.34326 0.00000 0.00000 -0.16336
9 7PX 0.00000 0.00000 0.00000 -0.33572 0.00000
10 7PY 0.00000 0.00000 -0.33572 0.00000 0.00000
11 7PZ -1.67795 -1.44209 0.00000 0.00000 1.17239
12 8PX 0.00000 0.00000 0.00000 -3.41464 0.00000
13 8PY 0.00000 0.00000 -3.41464 0.00000 0.00000
14 8PZ -9.10761 -1.36965 0.00000 0.00000 0.61909
15 9PX 0.00000 0.00000 0.00000 -0.17556 0.00000
16 9PY 0.00000 0.00000 -0.17556 0.00000 0.00000
17 9PZ -0.84277 -0.25974 0.00000 0.00000 -0.13812
18 10D 0 0.00112 -0.03439 0.00000 0.00000 0.06127
19 10D+1 0.00000 0.00000 0.00000 -0.02778 0.00000
20 10D-1 0.00000 0.00000 -0.02778 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 2.69292 0.96636 0.00000 0.00000 -0.01106
24 11D+1 0.00000 0.00000 0.00000 1.96955 0.00000
25 11D-1 0.00000 0.00000 1.96955 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 2.49574 -0.70227 0.00000 0.00000 0.00729
29 12D+1 0.00000 0.00000 0.00000 1.28480 0.00000
30 12D-1 0.00000 0.00000 1.28480 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 -0.10473 0.01330 0.00000 0.00000 0.24479
34 13F+1 0.00000 0.00000 0.00000 0.03897 0.00000
35 13F-1 0.00000 0.00000 0.03897 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 -1.34190 0.19028 0.00000 0.00000 -0.57855
41 14F+1 0.00000 0.00000 0.00000 -1.45227 0.00000
42 14F-1 0.00000 0.00000 -1.45227 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.34464 -0.32683 0.00000 0.00000 -1.52456
48 2S -12.14194 -2.15721 0.00000 0.00000 3.27479
49 3S -7.81304 -6.01428 0.00000 0.00000 0.93410
50 4S -0.64816 -0.42928 0.00000 0.00000 0.06864
51 5PX 0.00000 0.00000 0.00000 -0.06897 0.00000
52 5PY 0.00000 0.00000 -0.06897 0.00000 0.00000
53 5PZ -0.20487 0.15073 0.00000 0.00000 0.33457
54 6PX 0.00000 0.00000 0.00000 3.55588 0.00000
55 6PY 0.00000 0.00000 3.55588 0.00000 0.00000
56 6PZ -3.00019 -3.40046 0.00000 0.00000 1.55761
57 7PX 0.00000 0.00000 0.00000 1.67553 0.00000
58 7PY 0.00000 0.00000 1.67553 0.00000 0.00000
59 7PZ -1.25292 -2.73763 0.00000 0.00000 0.90016
60 8D 0 -0.26563 0.02046 0.00000 0.00000 -0.09810
61 8D+1 0.00000 0.00000 0.00000 0.11118 0.00000
62 8D-1 0.00000 0.00000 0.11118 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.55960 -1.56076 0.00000 0.00000 0.60352
66 9D+1 0.00000 0.00000 0.00000 1.60065 0.00000
67 9D-1 0.00000 0.00000 1.60065 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 3.42509 3.42509 3.89192 3.89192 3.97964
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.12931
2 2S 0.00000 0.00000 0.00000 0.00000 0.41905
3 3S 0.00000 0.00000 0.00000 0.00000 0.64033
4 4S 0.00000 0.00000 0.00000 0.00000 7.74139
5 5S 0.00000 0.00000 0.00000 0.00000 2.04745
6 6PX -1.20248 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 -1.20248 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 1.04218
9 7PX 1.58362 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 1.58362 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -3.04452
12 8PX 0.13078 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.13078 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -2.57249
15 9PX 0.25856 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.25856 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.57330
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.31844
19 10D+1 -0.09705 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.09705 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00073 0.00000
22 10D-2 0.00000 0.00000 0.00073 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.74117
24 11D+1 -0.24087 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -0.24087 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.19638 0.00000
27 11D-2 0.00000 0.00000 -0.19638 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.45234
29 12D+1 -0.34703 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 -0.34703 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.14614 0.00000
32 12D-2 0.00000 0.00000 0.14614 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.08508
34 13F+1 -0.05203 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 -0.05203 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 -0.22644 0.00000
37 13F-2 0.00000 0.00000 -0.22644 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.07211
41 14F+1 0.22519 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.22519 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.31478 0.00000
44 14F-2 0.00000 0.00000 0.31478 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.18940
48 2S 0.00000 0.00000 0.00000 0.00000 -5.14106
49 3S 0.00000 0.00000 0.00000 0.00000 -5.61463
50 4S 0.00000 0.00000 0.00000 0.00000 -0.31680
51 5PX 0.01874 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.01874 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.61803
54 6PX -0.76127 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 -0.76127 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 -3.69193
57 7PX -0.45005 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 -0.45005 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 -1.79538
60 8D 0 0.00000 0.00000 0.00000 0.00000 -0.34814
61 8D+1 0.28082 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.28082 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 1.09583 0.00000
64 8D-2 0.00000 0.00000 1.09583 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.76600
66 9D+1 -0.65195 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 -0.65195 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 -0.30017 0.00000
69 9D-2 0.00000 0.00000 -0.30017 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 4.06018 4.06018 4.53315 4.69197 4.69197
1 1 N 1S 0.00000 0.00000 -0.05121 0.00000 0.00000
2 2S 0.00000 0.00000 0.77632 0.00000 0.00000
3 3S 0.00000 0.00000 0.51247 0.00000 0.00000
4 4S 0.00000 0.00000 3.57648 0.00000 0.00000
5 5S 0.00000 0.00000 1.09098 0.00000 0.00000
6 6PX 0.00000 0.08875 0.00000 0.00000 0.40301
7 6PY 0.08875 0.00000 0.00000 0.40301 0.00000
8 6PZ 0.00000 0.00000 -0.29934 0.00000 0.00000
9 7PX 0.00000 -0.07347 0.00000 0.00000 -1.21780
10 7PY -0.07347 0.00000 0.00000 -1.21780 0.00000
11 7PZ 0.00000 0.00000 -1.31350 0.00000 0.00000
12 8PX 0.00000 0.83614 0.00000 0.00000 -1.51217
13 8PY 0.83614 0.00000 0.00000 -1.51217 0.00000
14 8PZ 0.00000 0.00000 -1.48286 0.00000 0.00000
15 9PX 0.00000 0.04350 0.00000 0.00000 -0.08599
16 9PY 0.04350 0.00000 0.00000 -0.08599 0.00000
17 9PZ 0.00000 0.00000 -0.20718 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.23120 0.00000 0.00000
19 10D+1 0.00000 -0.18428 0.00000 0.00000 -0.06790
20 10D-1 -0.18428 0.00000 0.00000 -0.06790 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.72737 0.00000 0.00000
24 11D+1 0.00000 0.18180 0.00000 0.00000 1.47540
25 11D-1 0.18180 0.00000 0.00000 1.47540 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 -0.04756 0.00000 0.00000
29 12D+1 0.00000 -0.48811 0.00000 0.00000 0.75379
30 12D-1 -0.48811 0.00000 0.00000 0.75379 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 -0.76630 0.00000 0.00000
34 13F+1 0.00000 0.44226 0.00000 0.00000 0.20612
35 13F-1 0.44226 0.00000 0.00000 0.20612 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.46836 0.00000 0.00000
41 14F+1 0.00000 -0.26843 0.00000 0.00000 -1.01225
42 14F-1 -0.26843 0.00000 0.00000 -1.01225 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.18161 0.00000 0.00000
48 2S 0.00000 0.00000 -2.90760 0.00000 0.00000
49 3S 0.00000 0.00000 -2.74891 0.00000 0.00000
50 4S 0.00000 0.00000 -0.16732 0.00000 0.00000
51 5PX 0.00000 1.15044 0.00000 0.00000 -0.58586
52 5PY 1.15044 0.00000 0.00000 -0.58586 0.00000
53 5PZ 0.00000 0.00000 0.12615 0.00000 0.00000
54 6PX 0.00000 -1.03287 0.00000 0.00000 2.81727
55 6PY -1.03287 0.00000 0.00000 2.81727 0.00000
56 6PZ 0.00000 0.00000 -2.37294 0.00000 0.00000
57 7PX 0.00000 -0.40235 0.00000 0.00000 0.62219
58 7PY -0.40235 0.00000 0.00000 0.62219 0.00000
59 7PZ 0.00000 0.00000 -0.82380 0.00000 0.00000
60 8D 0 0.00000 0.00000 -1.14031 0.00000 0.00000
61 8D+1 0.00000 0.13834 0.00000 0.00000 1.24880
62 8D-1 0.13834 0.00000 0.00000 1.24880 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 -0.08307 0.00000 0.00000
66 9D+1 0.00000 -0.45518 0.00000 0.00000 0.63688
67 9D-1 -0.45518 0.00000 0.00000 0.63688 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 4.84069 4.84069 4.91723 5.00621 5.00621
1 1 N 1S 0.00000 0.00000 -0.15018 0.00000 0.00000
2 2S 0.00000 0.00000 0.04167 0.00000 0.00000
3 3S 0.00000 0.00000 0.16326 0.00000 0.00000
4 4S 0.00000 0.00000 10.25414 0.00000 0.00000
5 5S 0.00000 0.00000 2.61896 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.70952 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -3.47679 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -6.27545 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.60055 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.52997 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 1.21122
22 10D-2 0.00000 0.00000 0.00000 1.21122 0.00000
23 11D 0 0.00000 0.00000 2.83947 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00000 0.00000 -0.82836 0.00000
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48 2S 0.00000 0.00000 -10.20342 0.00000 0.00000
49 3S 0.00000 0.00000 -5.54974 0.00000 0.00000
50 4S 0.00000 0.00000 -0.39571 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 -0.95227 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 -3.01146 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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59 7PZ 0.00000 0.00000 -1.03284 0.00000 0.00000
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61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.01112
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66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.09399
69 9D-2 0.00000 0.00000 0.00000 0.09399 0.00000
61 62 63 64 65
V V V V V
Eigenvalues -- 5.09148 5.09148 5.27299 5.27299 5.90460
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.22389 0.00000 -0.17052
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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10 7PY 0.00000 0.00000 -0.64077 0.00000 0.54941
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12 8PX 0.00000 0.00000 0.00000 -0.87977 0.00000
13 8PY 0.00000 0.00000 -0.87977 0.00000 -0.65036
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25 11D-1 0.00000 0.00000 1.53703 0.00000 -0.26186
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30 12D-1 0.00000 0.00000 0.01154 0.00000 0.36381
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46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.05484 0.00000
52 5PY 0.00000 0.00000 0.05484 0.00000 -0.69944
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 1.27560 0.00000
55 6PY 0.00000 0.00000 1.27560 0.00000 0.23348
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.28253 0.00000
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59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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62 8D-1 0.00000 0.00000 0.30453 0.00000 -0.97978
63 8D+2 0.00000 0.36718 0.00000 0.00000 0.00000
64 8D-2 0.36718 0.00000 0.00000 0.00000 0.00000
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67 9D-1 0.00000 0.00000 0.62696 0.00000 0.32293
68 9D+2 0.00000 -0.43262 0.00000 0.00000 0.00000
69 9D-2 -0.43262 0.00000 0.00000 0.00000 0.00000
66 67 68 69
V V V V
Eigenvalues -- 5.90460 6.01284 6.27458 11.60726
1 1 N 1S 0.00000 0.10885 0.46348 1.72526
2 2S 0.00000 -0.39506 1.13144 7.19689
3 3S 0.00000 -0.67955 -0.64436 -2.42282
4 4S 0.00000 0.63876 -1.91636 4.47764
5 5S 0.00000 0.08853 -0.09584 0.94789
6 6PX -0.17052 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.57184 -0.16620 0.54540
9 7PX 0.54941 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -0.21481 1.10373 -4.96897
12 8PX -0.65036 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -0.59028 1.36803 -1.29011
15 9PX -0.11501 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.08938 0.13560 0.09169
18 10D 0 0.00000 -0.83238 -0.77805 0.63028
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26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 -0.06803 -0.59362 -0.39143
29 12D+1 0.36381 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
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34 13F+1 1.16606 0.00000 0.00000 0.00000
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46 14F-3 0.00000 0.00000 0.00000 0.00000
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49 3S 0.00000 -0.13541 0.23534 -2.81240
50 4S 0.00000 -0.02976 -0.02968 -0.23808
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52 5PY 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 -0.41550 1.44443 -0.86151
54 6PX 0.23348 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.87794 -0.36530 -5.33112
57 7PX 0.49485 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 -0.14788 -0.32046 -1.65810
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66 9D+1 0.32293 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.00094
2 2S -0.12353 0.29064
3 3S 0.01056 0.07719 0.02249
4 4S -0.08338 0.22226 0.05991 0.18391
5 5S -0.00820 0.02183 0.00594 0.02013 0.00249
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7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.01164 0.03064 0.00906 0.05517 0.01018
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.00803 0.03348 0.01028 0.06632 0.01261
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13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.00895 0.02648 0.00780 0.04463 0.00804
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16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00046 0.00089 0.00027 0.00212 0.00042
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48 2S -0.00086 0.00088 -0.00069 -0.03235 -0.00813
49 3S 0.01203 -0.03541 -0.00980 -0.03652 -0.00500
50 4S 0.00092 -0.00221 -0.00059 -0.00173 -0.00018
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56 6PZ 0.00152 -0.00078 -0.00022 -0.00301 -0.00066
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00252 -0.00650 -0.00170 -0.00348 -0.00012
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68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 0.12763
7 6PY 0.00000 0.12763
8 6PZ 0.00000 0.00000 0.07613
9 7PX 0.17272 0.00000 0.00000 0.23373
10 7PY 0.00000 0.17272 0.00000 0.00000 0.23373
11 7PZ 0.00000 0.00000 0.09693 0.00000 0.00000
12 8PX 0.11734 0.00000 0.00000 0.15879 0.00000
13 8PY 0.00000 0.11734 0.00000 0.00000 0.15879
14 8PZ 0.00000 0.00000 0.05877 0.00000 0.00000
15 9PX 0.00794 0.00000 0.00000 0.01074 0.00000
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52 5PY 0.00000 0.00305 0.00000 0.00000 0.00413
53 5PZ 0.00000 0.00000 -0.00412 0.00000 0.00000
54 6PX 0.00911 0.00000 0.00000 0.01233 0.00000
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56 6PZ 0.00000 0.00000 -0.00567 0.00000 0.00000
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69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PZ 0.12355
12 8PX 0.00000 0.10788
13 8PY 0.00000 0.00000 0.10788
14 8PZ 0.07477 0.00000 0.00000 0.04539
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48 2S -0.09711 0.00000 0.00000 -0.05818 0.00000
49 3S -0.03178 0.00000 0.00000 -0.01982 0.00000
50 4S -0.00036 0.00000 0.00000 -0.00027 0.00000
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52 5PY 0.00000 0.00000 0.00280 0.00000 0.00000
53 5PZ -0.00536 0.00000 0.00000 -0.00312 0.00000
54 6PX 0.00000 0.00837 0.00000 0.00000 0.00057
55 6PY 0.00000 0.00000 0.00837 0.00000 0.00000
56 6PZ -0.00725 0.00000 0.00000 -0.00436 0.00000
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1 1 N 1S 1.00094
2 2S -0.12353 0.29064
3 3S 0.01056 0.07719 0.02249
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Full Mulliken population analysis:
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1 1 N 1S 2.00187
2 2S -0.02535 0.58129
3 3S 0.01107 0.11707 0.04498
4 4S -0.02458 0.36974 0.06326 0.36781
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13 8PY 0.00000 0.00000 0.10788
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61 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00002 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00008
29 12D+1 0.00000 0.00000 0.00000 0.00007
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00007
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00073 0.00000 0.00000
48 2S 0.00000 0.00000 0.00134 0.00000 0.00000
49 3S 0.00000 0.00000 0.00014 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00002
53 5PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00012 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00012
56 6PZ 0.00000 0.00000 -0.00009 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00003 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00003
59 7PZ 0.00000 0.00000 0.00008 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12D+2 0.00000
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00001
34 13F+1 0.00000 0.00000 0.00000 0.00001
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00025 0.00000 0.00000
48 2S 0.00000 0.00000 0.00007 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
53 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 13F+2 0.00000
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00002
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00037
48 2S 0.00000 0.00000 0.00000 0.00000 0.00019
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00001
42 14F-1 0.00000 0.00001
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
48 2S 0.00000 0.00000 0.00000 0.00000 0.00000
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
51 5PX -0.00001 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX -0.00004 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 -0.00004 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 14F-3 0.00000
47 2 H 1S 0.00000 0.07142
48 2S 0.00000 0.07267 0.15796
49 3S 0.00000 0.00857 0.03531 0.02146
50 4S 0.00000 -0.00004 0.00006 0.00042 0.00003
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
52 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 5PX 0.00007
52 5PY 0.00000 0.00007
53 5PZ 0.00000 0.00000 0.00071
54 6PX 0.00013 0.00000 0.00000 0.00065
55 6PY 0.00000 0.00013 0.00000 0.00000 0.00065
56 6PZ 0.00000 0.00000 0.00042 0.00000 0.00000
57 7PX 0.00001 0.00000 0.00000 0.00011 0.00000
58 7PY 0.00000 0.00001 0.00000 0.00000 0.00011
59 7PZ 0.00000 0.00000 -0.00011 0.00000 0.00000
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 6PZ 0.00086
57 7PX 0.00000 0.00005
58 7PY 0.00000 0.00000 0.00005
59 7PZ -0.00029 0.00000 0.00000 0.00062
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00007
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00003
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 8D+1 0.00002
62 8D-1 0.00000 0.00002
63 8D+2 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00006
66 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
67 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69
66 9D+1 0.00005
67 9D-1 0.00000 0.00005
68 9D+2 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.96424 0.98212 0.98212 0.00000
2 2S 1.03553 0.51776 0.51776 0.00000
3 3S 0.23393 0.11697 0.11697 0.00000
4 4S 0.70724 0.35362 0.35362 0.00000
5 5S 0.04180 0.02090 0.02090 0.00000
6 6PX 0.26116 0.26116 0.00000 0.26116
7 6PY 0.26116 0.26116 0.00000 0.26116
8 6PZ 0.33678 0.16839 0.16839 0.00000
9 7PX 0.45648 0.45648 0.00000 0.45648
10 7PY 0.45648 0.45648 0.00000 0.45648
11 7PZ 0.62714 0.31357 0.31357 0.00000
12 8PX 0.25173 0.25173 0.00000 0.25173
13 8PY 0.25173 0.25173 0.00000 0.25173
14 8PZ 0.34297 0.17149 0.17149 0.00000
15 9PX 0.00818 0.00818 0.00000 0.00818
16 9PY 0.00818 0.00818 0.00000 0.00818
17 9PZ 0.01013 0.00507 0.00507 0.00000
18 10D 0 0.00285 0.00142 0.00142 0.00000
19 10D+1 0.00015 0.00015 0.00000 0.00015
20 10D-1 0.00015 0.00015 0.00000 0.00015
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.01327 0.00663 0.00663 0.00000
24 11D+1 0.00062 0.00062 0.00000 0.00062
25 11D-1 0.00062 0.00062 0.00000 0.00062
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00247 0.00124 0.00124 0.00000
29 12D+1 0.00031 0.00031 0.00000 0.00031
30 12D-1 0.00031 0.00031 0.00000 0.00031
31 12D+2 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00036 0.00018 0.00018 0.00000
34 13F+1 -0.00001 -0.00001 0.00000 -0.00001
35 13F-1 -0.00001 -0.00001 0.00000 -0.00001
36 13F+2 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00056 0.00028 0.00028 0.00000
41 14F+1 -0.00003 -0.00003 0.00000 -0.00003
42 14F-1 -0.00003 -0.00003 0.00000 -0.00003
43 14F+2 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000
47 2 H 1S 0.25571 0.12786 0.12786 0.00000
48 2S 0.41753 0.20876 0.20876 0.00000
49 3S 0.00205 0.00102 0.00102 0.00000
50 4S -0.00266 -0.00133 -0.00133 0.00000
51 5PX 0.00155 0.00155 0.00000 0.00155
52 5PY 0.00155 0.00155 0.00000 0.00155
53 5PZ 0.00977 0.00489 0.00489 0.00000
54 6PX 0.01171 0.01171 0.00000 0.01171
55 6PY 0.01171 0.01171 0.00000 0.01171
56 6PZ 0.00364 0.00182 0.00182 0.00000
57 7PX 0.00331 0.00331 0.00000 0.00331
58 7PY 0.00331 0.00331 0.00000 0.00331
59 7PZ -0.00827 -0.00413 -0.00413 0.00000
60 8D 0 0.00161 0.00081 0.00081 0.00000
61 8D+1 0.00106 0.00106 0.00000 0.00106
62 8D-1 0.00106 0.00106 0.00000 0.00106
63 8D+2 0.00000 0.00000 0.00000 0.00000
64 8D-2 0.00000 0.00000 0.00000 0.00000
65 9D 0 0.00134 0.00067 0.00067 0.00000
66 9D+1 0.00378 0.00378 0.00000 0.00378
67 9D-1 0.00378 0.00378 0.00000 0.00378
68 9D+2 0.00000 0.00000 0.00000 0.00000
69 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 N 7.042831 0.233641
2 H 0.233641 0.489887
Atomic-Atomic Spin Densities.
1 2
1 N 1.917106 0.040079
2 H 0.040079 0.002735
Mulliken charges and spin densities:
1 2
1 N -0.276472 1.957185
2 H 0.276472 0.042815
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 17.1444
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.6094 Tot= 1.6094
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.3216 YY= -6.3216 ZZ= -5.8293
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1641 YY= -0.1641 ZZ= 0.3282
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2816 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3336 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.3336 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.7520 YYYY= -5.7520 ZZZZ= -8.9861 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.9173 XXZZ= -2.7050 YYZZ= -2.7050
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.545634309682D+00 E-N=-1.364644232346D+02 KE= 5.490758277112D+01
Symmetry A1 KE= 5.131380580862D+01
Symmetry A2 KE= 7.752800279585D-53
Symmetry B1 KE= 1.796888481254D+00
Symmetry B2 KE= 1.796888481254D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.641158 22.139259
2 O -1.157340 1.940354
3 O -0.587689 1.577290
4 O -0.537858 1.796888
5 O -0.537858 1.796888
6 V 0.029421 0.073624
7 V 0.126495 0.208215
8 V 0.126495 0.196766
9 V 0.126698 0.196766
10 V 0.160447 0.365559
11 V 0.236296 0.404765
12 V 0.262420 0.332955
13 V 0.262420 0.332955
14 V 0.413547 0.898805
15 V 0.449349 0.505228
16 V 0.449349 0.505228
17 V 0.499715 0.662767
18 V 0.554132 0.632191
19 V 0.554132 0.632191
20 V 0.748035 1.193977
21 V 0.748035 1.424152
22 V 0.759545 1.424152
23 V 0.798272 1.575153
24 V 0.910336 0.971709
25 V 0.910336 0.971709
26 V 0.944922 1.110217
27 V 0.944922 1.110217
28 V 0.990661 1.561183
29 V 1.315594 1.941952
30 V 1.318532 1.671760
31 V 1.318532 1.671760
32 V 1.483424 1.577288
33 V 1.483424 1.577288
34 V 1.507657 1.944182
35 V 1.507657 1.944182
36 V 1.676386 1.881183
37 V 1.703809 1.849096
38 V 1.703809 1.849096
39 V 1.753425 1.860149
40 V 1.753425 1.860149
41 V 2.097167 2.773628
42 V 2.172795 3.784538
43 V 2.187462 2.702366
44 V 2.187462 2.702366
45 V 3.200030 4.441664
46 V 3.425091 7.071164
47 V 3.425091 7.071164
48 V 3.891916 4.234512
49 V 3.891916 4.234512
50 V 3.979638 7.137087
51 V 4.060176 4.740393
52 V 4.060176 4.740393
53 V 4.533150 5.700769
54 V 4.691972 5.362404
55 V 4.691972 5.362404
56 V 4.840694 5.596979
57 V 4.840694 5.596979
58 V 4.917229 6.742911
59 V 5.006207 6.874492
60 V 5.006207 6.874492
61 V 5.091482 5.820053
62 V 5.091482 5.820053
63 V 5.272988 6.931789
64 V 5.272988 6.931789
65 V 5.904602 6.820292
66 V 5.904602 6.820292
67 V 6.012838 7.914047
68 V 6.274581 9.451878
69 V 11.607261 27.943547
Total kinetic energy from orbitals= 5.850135973363D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.153599 1.153599 -2.307199
2 Atom -0.104434 -0.104434 0.208868
--------------------------------------------------------
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 -2.3072 -88.984 -31.752 -29.682 0.0000 0.0000 1.0000
1 N(14) Bbb 1.1536 44.492 15.876 14.841 1.0000 0.0000 0.0000
Bcc 1.1536 44.492 15.876 14.841 0.0000 1.0000 0.0000
Baa -0.1044 -55.721 -19.883 -18.587 1.0000 0.0000 0.0000
2 H(1) Bbb -0.1044 -55.721 -19.883 -18.587 0.0000 1.0000 0.0000
Bcc 0.2089 111.442 39.765 37.173 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 08:28:46 2019, MaxMem= 13421772800 cpu: 8.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\H1N1(3)\LOOS\05-Apr-2
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447
328\\Version=ES64L-G09RevD.01\State=3-SG\HF=-54.9744513\MP2=-55.122385
4\MP3=-55.1389798\PUHF=-54.9744513\PMP2-0=-55.1223854\MP4SDQ=-55.14037
68\CCSD=-55.1406658\CCSD(T)=-55.1450232\RMSD=3.436e-09\PG=C*V [C*(H1N1
)]\\@
ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF
WARNING.... LOWELL - AMONG MY BOOKS
Job cpu time: 0 days 0 hours 37 minutes 22.9 seconds.
File lengths (MBytes): RWF= 99 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 08:28:46 2019.
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