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srDFT_G2/G09/N2/N_vqz.out

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atoms
2019-04-01 13:29:55 +02:00
Entering Gaussian System, Link 0=g09
Input=N_vqz.inp
Output=N_vqz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42438/Gau-25298.inp" -scrdir="/mnt/beegfs/tmpdir/42438/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25299.
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
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVQZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Apr 1 13:25:44 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 4
N
NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1
IAtWgt= 14
AtmWgt= 14.0030740
NucSpn= 2
AtZEff= 0.0000000
NQMom= 2.0440000
NMagM= 0.4037610
AtZNuc= 7.0000000
Leave Link 101 at Mon Apr 1 13:25:44 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
---------------------------------------------------------------------
Stoichiometry N(4)
Framework group OH[O(N)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 13:25:44 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 33 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.4584000000D+05 0.1534988599D-03
0.6868000000D+04 0.1179826628D-02
0.1563000000D+04 0.6207746267D-02
0.4424000000D+03 0.2538092332D-01
0.1443000000D+03 0.8650277680D-01
0.5218000000D+02 0.2266189482D+00
0.2034000000D+02 0.4355021992D+00
0.8381000000D+01 0.3465592023D+00
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.6868000000D+04 -0.1039792478D-04
0.4424000000D+03 -0.4736517491D-03
0.1443000000D+03 -0.2102474955D-02
0.5218000000D+02 -0.2306147530D-01
0.2034000000D+02 -0.9676852612D-01
0.8381000000D+01 -0.4376637933D+00
0.3529000000D+01 -0.5056218861D+00
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1054000000D+01 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.4118000000D+00 0.1000000000D+01
Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.1552000000D+00 0.1000000000D+01
Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.4933000000D+02 0.3112609737D-01
0.1137000000D+02 0.2135566435D+00
0.3435000000D+01 0.8383625589D+00
Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.1182000000D+01 0.1000000000D+01
Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.4173000000D+00 0.1000000000D+01
Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.1428000000D+00 0.1000000000D+01
Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.2837000000D+01 0.1000000000D+01
Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.9680000000D+00 0.1000000000D+01
Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
0.3350000000D+00 0.1000000000D+01
Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
0.2027000000D+01 0.1000000000D+01
Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
0.6850000000D+00 0.1000000000D+01
Atom N1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
0.1427000000D+01 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of AG symmetry.
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
There are 14 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of B1G symmetry.
There are 5 symmetry adapted basis functions of B2G symmetry.
There are 5 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 8 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
55 basis functions, 89 primitive gaussians, 70 cartesian basis functions
5 alpha electrons 2 beta electrons
nuclear repulsion energy 0.0000000000 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 1 NActive= 1 NUniq= 1 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Apr 1 13:25:44 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 55 RedAO= T EigKep= 7.37D-02 NBF= 14 5 5 5 2 8 8 8
NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8
Leave Link 302 at Mon Apr 1 13:25:44 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 13:25:44 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.43D-01 ExpMax= 4.58D+04 ExpMxC= 4.42D+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= -54.1544123068973
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
(T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
(A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G)
(T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A)
(?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U)
(A2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G)
(A1G)
The electronic state of the initial guess is 4-A1G.
Leave Link 401 at Mon Apr 1 13:25:45 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5758472.
IVT= 34895 IEndB= 34895 NGot= 33554432 MDV= 33204941
LenX= 33204941 LenY= 33199600
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -54.3751762404452
DIIS: error= 7.87D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -54.3751762404452 IErMin= 1 ErrMin= 7.87D-02
ErrMax= 7.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 1.03D-01
IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.589 Goal= None Shift= 0.000
GapD= 0.589 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.58D-03 MaxDP=7.66D-02 OVMax= 1.11D-01
Cycle 2 Pass 1 IDiag 1:
E= -54.3958189834570 Delta-E= -0.020642743012 Rises=F Damp=F
DIIS: error= 2.01D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -54.3958189834570 IErMin= 2 ErrMin= 2.01D-02
ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-03 BMatP= 1.03D-01
IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01
Coeff-Com: 0.898D-01 0.910D+00
Coeff-En: 0.753D-01 0.925D+00
Coeff: 0.869D-01 0.913D+00
Gap= 0.558 Goal= None Shift= 0.000
RMSDP=1.53D-03 MaxDP=2.89D-02 DE=-2.06D-02 OVMax= 5.08D-02
Cycle 3 Pass 1 IDiag 1:
E= -54.3993911927949 Delta-E= -0.003572209338 Rises=F Damp=F
DIIS: error= 7.84D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -54.3993911927949 IErMin= 3 ErrMin= 7.84D-03
ErrMax= 7.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 6.34D-03
IDIUse=3 WtCom= 9.22D-01 WtEn= 7.84D-02
Coeff-Com: -0.209D-01 0.276D+00 0.745D+00
Coeff-En: 0.000D+00 0.192D+00 0.808D+00
Coeff: -0.193D-01 0.269D+00 0.750D+00
Gap= 0.570 Goal= None Shift= 0.000
RMSDP=4.75D-04 MaxDP=9.76D-03 DE=-3.57D-03 OVMax= 1.55D-02
Cycle 4 Pass 1 IDiag 1:
E= -54.4001755857751 Delta-E= -0.000784392980 Rises=F Damp=F
DIIS: error= 1.78D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -54.4001755857751 IErMin= 4 ErrMin= 1.78D-04
ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 1.04D-03
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
Coeff-Com: 0.108D-02-0.208D-01-0.326D-01 0.105D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.108D-02-0.207D-01-0.325D-01 0.105D+01
Gap= 0.569 Goal= None Shift= 0.000
RMSDP=7.91D-06 MaxDP=1.53D-04 DE=-7.84D-04 OVMax= 2.80D-04
Cycle 5 Pass 1 IDiag 1:
E= -54.4001758822090 Delta-E= -0.000000296434 Rises=F Damp=F
DIIS: error= 3.76D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -54.4001758822090 IErMin= 5 ErrMin= 3.76D-06
ErrMax= 3.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 4.62D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.196D-05-0.995D-04 0.196D-03 0.505D-02 0.995D+00
Coeff: 0.196D-05-0.995D-04 0.196D-03 0.505D-02 0.995D+00
Gap= 0.569 Goal= None Shift= 0.000
RMSDP=5.00D-07 MaxDP=1.14D-05 DE=-2.96D-07 OVMax= 1.22D-05
Cycle 6 Pass 1 IDiag 1:
E= -54.4001758826299 Delta-E= -0.000000000421 Rises=F Damp=F
DIIS: error= 1.17D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -54.4001758826299 IErMin= 6 ErrMin= 1.17D-06
ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 3.00D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.114D-04 0.284D-03 0.125D-03-0.255D-01-0.988D-01 0.112D+01
Coeff: -0.114D-04 0.284D-03 0.125D-03-0.255D-01-0.988D-01 0.112D+01
Gap= 0.569 Goal= None Shift= 0.000
RMSDP=9.90D-08 MaxDP=3.01D-06 DE=-4.21D-10 OVMax= 2.23D-06
Cycle 7 Pass 1 IDiag 1:
E= -54.4001758826449 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 6.98D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -54.4001758826449 IErMin= 7 ErrMin= 6.98D-08
ErrMax= 6.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-14 BMatP= 1.28D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.529D-06 0.270D-05 0.263D-04 0.348D-03 0.563D-02-0.927D-01
Coeff-Com: 0.109D+01
Coeff: -0.529D-06 0.270D-05 0.263D-04 0.348D-03 0.563D-02-0.927D-01
Coeff: 0.109D+01
Gap= 0.569 Goal= None Shift= 0.000
RMSDP=3.23D-09 MaxDP=6.02D-08 DE=-1.50D-11 OVMax= 9.96D-08
SCF Done: E(ROHF) = -54.4001758826 A.U. after 7 cycles
NFock= 7 Conv=0.32D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
<L.S>= 0.000000000000E+00
KE= 5.440013338180D+01 PE=-1.283508916298D+02 EE= 1.955058236537D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 3.7500, after 3.7500
Leave Link 502 at Mon Apr 1 13:25:46 2019, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
ExpMin= 1.43D-01 ExpMax= 4.58D+04 ExpMxC= 4.42D+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 1.41D-04
Largest core mixing into a valence orbital is 2.00D-05
Largest valence mixing into a core orbital is 2.37D-04
Largest core mixing into a valence orbital is 1.16D-04
Range of M.O.s used for correlation: 2 55
NBasis= 55 NAE= 5 NBE= 2 NFC= 1 NFV= 0
NROrb= 54 NOA= 4 NOB= 1 NVA= 50 NVB= 53
Singles contribution to E2= -0.2111603779D-02
Leave Link 801 at Mon Apr 1 13:25:47 2019, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33219375
LASXX= 37381 LTotXX= 37381 LenRXX= 37381
LTotAB= 40301 MaxLAS= 536760 LenRXY= 536760
NonZer= 591192 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2015933
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 33219375
LASXX= 9814 LTotXX= 9814 LenRXX= 134190
LTotAB= 9144 MaxLAS= 134190 LenRXY= 9144
NonZer= 147798 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 864230
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7298262965D-02 E2= -0.3126267443D-01
alpha-beta T2 = 0.1860931153D-01 E2= -0.7368595828D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1013588515D+01
E2 = -0.1070602365D+00 EUMP2 = -0.54507236119134D+02
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
E(PUHF)= -0.54400175883D+02 E(PMP2)= -0.54507236119D+02
Leave Link 804 at Mon Apr 1 13:25:49 2019, MaxMem= 33554432 cpu: 2.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5706150.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
MP4(R+Q)= 0.15639788D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1779975D-02 conv= 1.00D-05.
RLE energy= -0.1049978271
E3= -0.13568132D-01 EROMP3= -0.54520804251D+02
E4(SDQ)= -0.10900333D-02 ROMP4(SDQ)= -0.54521894284D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.10495545 E(Corr)= -54.505131332
NORM(A)= 0.10129079D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 8.3020305D-02 conv= 1.00D-05.
RLE energy= -0.1068576018
DE(Corr)= -0.11823870 E(CORR)= -54.518414583 Delta=-1.33D-02
NORM(A)= 0.10135190D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 7.4241515D-02 conv= 1.00D-05.
RLE energy= -0.1171014919
DE(Corr)= -0.11859231 E(CORR)= -54.518768189 Delta=-3.54D-04
NORM(A)= 0.10174648D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 2.3926678D-02 conv= 1.00D-05.
RLE energy= -0.1217774732
DE(Corr)= -0.12068619 E(CORR)= -54.520862068 Delta=-2.09D-03
NORM(A)= 0.10196031D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.1636753D-03 conv= 1.00D-05.
RLE energy= -0.1232748726
DE(Corr)= -0.12168108 E(CORR)= -54.521856964 Delta=-9.95D-04
NORM(A)= 0.10203051D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 8.0864967D-03 conv= 1.00D-05.
RLE energy= -0.1216482800
DE(Corr)= -0.12198503 E(CORR)= -54.522160917 Delta=-3.04D-04
NORM(A)= 0.10195444D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 8.5839146D-05 conv= 1.00D-05.
RLE energy= -0.1216639636
DE(Corr)= -0.12165836 E(CORR)= -54.521834241 Delta= 3.27D-04
NORM(A)= 0.10195525D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 2.1480121D-05 conv= 1.00D-05.
RLE energy= -0.1216610515
DE(Corr)= -0.12166158 E(CORR)= -54.521837458 Delta=-3.22D-06
NORM(A)= 0.10195515D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 3.4497713D-06 conv= 1.00D-05.
RLE energy= -0.1216610656
DE(Corr)= -0.12166108 E(CORR)= -54.521836960 Delta= 4.98D-07
NORM(A)= 0.10195514D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 6.0993314D-07 conv= 1.00D-05.
RLE energy= -0.1216610459
DE(Corr)= -0.12166105 E(CORR)= -54.521836931 Delta= 2.93D-08
NORM(A)= 0.10195514D+01
CI/CC converged in 10 iterations to DelEn= 2.93D-08 Conv= 1.00D-07 ErrA1= 6.10D-07 Conv= 1.00D-05
Largest amplitude= 3.59D-02
Time for triples= 13.13 seconds.
T4(CCSD)= -0.28447024D-02
T5(CCSD)= -0.17244144D-05
CCSD(T)= -0.54524683358D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 13:27:01 2019, MaxMem= 33554432 cpu: 16.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
(T2G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (?A)
(?A) (A2U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2G)
(?B) (?B) (?B) (T2G) (T2G) (?B) (?B) (?B) (T1U)
(T1U) (T1U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A)
(T2G) (T2G) (T2G) (EG) (EG) (A1G)
The electronic state is 4-A1G.
Alpha occ. eigenvalues -- -15.67231 -1.15085 -0.56724 -0.56724 -0.56724
Alpha virt. eigenvalues -- 0.42747 0.44056 0.44056 0.44056 0.87720
Alpha virt. eigenvalues -- 0.87720 0.87720 0.87720 0.87720 2.07618
Alpha virt. eigenvalues -- 2.07618 2.07618 2.65513 2.65513 2.65513
Alpha virt. eigenvalues -- 2.65513 2.65513 2.65513 2.65513 2.68154
Alpha virt. eigenvalues -- 3.00275 3.00275 3.00275 3.00275 3.00275
Alpha virt. eigenvalues -- 7.15596 7.15596 7.15596 7.15596 7.15596
Alpha virt. eigenvalues -- 7.15596 7.15596 7.15596 7.15596 8.12045
Alpha virt. eigenvalues -- 8.12045 8.12045 8.78969 8.78969 8.78969
Alpha virt. eigenvalues -- 8.78969 8.78969 8.78969 8.78969 9.36661
Alpha virt. eigenvalues -- 9.36661 9.36661 9.36661 9.36661 29.20086
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -15.67231 -1.15085 -0.56724 -0.56724 -0.56724
1 1 N 1S 0.60406 -0.13210 0.00000 0.00000 0.00000
2 2S -0.43069 0.22968 0.00000 0.00000 0.00000
3 3S 0.01667 0.27994 0.00000 0.00000 0.00000
4 4S -0.00336 0.58548 0.00000 0.00000 0.00000
5 5S 0.00065 0.28403 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.17776
7 6PY 0.00000 0.00000 0.00000 0.17776 0.00000
8 6PZ 0.00000 0.00000 0.17776 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.34892
10 7PY 0.00000 0.00000 0.00000 0.34892 0.00000
11 7PZ 0.00000 0.00000 0.34892 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.45897
13 8PY 0.00000 0.00000 0.00000 0.45897 0.00000
14 8PZ 0.00000 0.00000 0.45897 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.24492
16 9PY 0.00000 0.00000 0.00000 0.24492 0.00000
17 9PZ 0.00000 0.00000 0.24492 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(A1G)--V (T1U)--V (T1U)--V (T1U)--V (EG)--V
Eigenvalues -- 0.42747 0.44056 0.44056 0.44056 0.87720
1 1 N 1S 0.08338 0.00000 0.00000 0.00000 0.00000
2 2S -0.09594 0.00000 0.00000 0.00000 0.00000
3 3S 0.19655 0.00000 0.00000 0.00000 0.00000
4 4S -1.96784 0.00000 0.00000 0.00000 0.00000
5 5S 1.97642 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.12457 0.00000 0.00000
7 6PY 0.00000 -0.12457 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.12457 0.00000
9 7PX 0.00000 0.00000 -0.07257 0.00000 0.00000
10 7PY 0.00000 -0.07257 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.07257 0.00000
12 8PX 0.00000 0.00000 -0.85396 0.00000 0.00000
13 8PY 0.00000 -0.85396 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -0.85396 0.00000
15 9PX 0.00000 0.00000 1.34405 0.00000 0.00000
16 9PY 0.00000 1.34405 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 1.34405 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.05222
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00224
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.12196
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00524
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 1.06306
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.04565
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 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(EG)--V (T2G)--V (T2G)--V (T2G)--V (T1U)--V
Eigenvalues -- 0.87720 0.87720 0.87720 0.87720 2.07618
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.19038
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -1.27025
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 1.86700
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.76831
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.00224 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.05226 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.05226 0.00000
21 10D+2 0.05222 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.05226 0.00000 0.00000
23 11D 0 0.00524 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 -0.12207 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.12207 0.00000
26 11D+2 -0.12196 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 -0.12207 0.00000 0.00000
28 12D 0 -0.04565 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 1.06404 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 1.06404 0.00000
31 12D+2 1.06306 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 1.06404 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 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(T1U)--V (T1U)--V V V V
Eigenvalues -- 2.07618 2.07618 2.65513 2.65513 2.65513
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY -0.19038 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.19038 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -1.27025 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -1.27025 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 1.86700 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 1.86700 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY -0.76831 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.76831 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 -0.11064 0.00000
34 13F+1 0.00000 0.00000 0.06814 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.06614
36 13F+2 0.00000 0.00000 0.00000 0.00003 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 -0.08717 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.08870
40 14F 0 0.00000 0.00000 0.00000 1.05441 0.00000
41 14F+1 0.00000 0.00000 -0.64937 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.63031
43 14F+2 0.00000 0.00000 0.00000 -0.00026 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.83073 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.84528
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V (A2U)--V (A1G)--V
Eigenvalues -- 2.65513 2.65513 2.65513 2.65513 2.68154
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.13792
2 2S 0.00000 0.00000 0.00000 0.00000 -0.58372
3 3S 0.00000 0.00000 0.00000 0.00000 -2.99986
4 4S 0.00000 0.00000 0.00000 0.00000 3.50005
5 5S 0.00000 0.00000 0.00000 0.00000 -1.32938
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 -0.11064 0.00000
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(T2G)--V (T2G)--V (T2G)--V (EG)--V (EG)--V
Eigenvalues -- 3.00275 3.00275 3.00275 3.00275 3.00275
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(T2G)--V V V V (T2G)--V
Eigenvalues -- 7.15596 7.15596 7.15596 7.15596 7.15596
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(T2G)--V V V V (T1U)--V
Eigenvalues -- 7.15596 7.15596 7.15596 7.15596 8.12045
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(T1U)--V (T1U)--V (A2U)--V V V
Eigenvalues -- 8.12045 8.12045 8.78969 8.78969 8.78969
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V V V V (T2G)--V
Eigenvalues -- 8.78969 8.78969 8.78969 8.78969 9.36661
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(T2G)--V (T2G)--V (EG)--V (EG)--V (A1G)--V
Eigenvalues -- 9.36661 9.36661 9.36661 9.36661 29.20086
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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 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.12175
12 8PX 0.00000 0.21065
13 8PY 0.00000 0.00000 0.21065
14 8PZ 0.11577 0.00000 0.00000 0.21065
15 9PX 0.00000 0.07974 0.00000 0.00000 0.05999
16 9PY 0.00000 0.00000 0.07974 0.00000 0.00000
17 9PZ 0.02589 0.00000 0.00000 0.07974 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 9PY 0.05999
17 9PZ 0.00000 0.05999
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 12D+2 0.00000
32 12D-2 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 13F+2 0.00000
37 13F-2 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 14F+1 0.00000
42 14F-1 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 14F-3 0.00000
47 15G 0 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 15G-2 0.00000
52 15G+3 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.19720 0.59860 0.59860 0.00000
2 2S 0.76073 0.38036 0.38036 0.00000
3 3S 0.43225 0.21613 0.21613 0.00000
4 4S 1.11361 0.55680 0.55680 0.00000
5 5S 0.49621 0.24811 0.24811 0.00000
6 6PX 0.09820 0.09820 0.00000 0.09820
7 6PY 0.09820 0.09820 0.00000 0.09820
8 6PZ 0.09820 0.09820 0.00000 0.09820
9 7PX 0.30397 0.30397 0.00000 0.30397
10 7PY 0.30397 0.30397 0.00000 0.30397
11 7PZ 0.30397 0.30397 0.00000 0.30397
12 8PX 0.42849 0.42849 0.00000 0.42849
13 8PY 0.42849 0.42849 0.00000 0.42849
14 8PZ 0.42849 0.42849 0.00000 0.42849
15 9PX 0.16934 0.16934 0.00000 0.16934
16 9PY 0.16934 0.16934 0.00000 0.16934
17 9PZ 0.16934 0.16934 0.00000 0.16934
18 10D 0 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12D 0 0.00000 0.00000 0.00000 0.00000
29 12D+1 0.00000 0.00000 0.00000 0.00000
30 12D-1 0.00000 0.00000 0.00000 0.00000
31 12D+2 0.00000 0.00000 0.00000 0.00000
32 12D-2 0.00000 0.00000 0.00000 0.00000
33 13F 0 0.00000 0.00000 0.00000 0.00000
34 13F+1 0.00000 0.00000 0.00000 0.00000
35 13F-1 0.00000 0.00000 0.00000 0.00000
36 13F+2 0.00000 0.00000 0.00000 0.00000
37 13F-2 0.00000 0.00000 0.00000 0.00000
38 13F+3 0.00000 0.00000 0.00000 0.00000
39 13F-3 0.00000 0.00000 0.00000 0.00000
40 14F 0 0.00000 0.00000 0.00000 0.00000
41 14F+1 0.00000 0.00000 0.00000 0.00000
42 14F-1 0.00000 0.00000 0.00000 0.00000
43 14F+2 0.00000 0.00000 0.00000 0.00000
44 14F-2 0.00000 0.00000 0.00000 0.00000
45 14F+3 0.00000 0.00000 0.00000 0.00000
46 14F-3 0.00000 0.00000 0.00000 0.00000
47 15G 0 0.00000 0.00000 0.00000 0.00000
48 15G+1 0.00000 0.00000 0.00000 0.00000
49 15G-1 0.00000 0.00000 0.00000 0.00000
50 15G+2 0.00000 0.00000 0.00000 0.00000
51 15G-2 0.00000 0.00000 0.00000 0.00000
52 15G+3 0.00000 0.00000 0.00000 0.00000
53 15G-3 0.00000 0.00000 0.00000 0.00000
54 15G+4 0.00000 0.00000 0.00000 0.00000
55 15G-4 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 N 7.000000
Atomic-Atomic Spin Densities.
1
1 N 3.000000
Mulliken charges and spin densities:
1 2
1 N 0.000000 3.000000
Sum of Mulliken charges = 0.00000 3.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 3.000000
Electronic spatial extent (au): <R**2>= 12.0575
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.4059 YY= -5.4059 ZZ= -5.4059
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -4.7175 YYYY= -4.7175 ZZZZ= -4.7175 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.5725 XXZZ= -1.5725 YYZZ= -1.5725
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.283508910708D+02 KE= 5.440013338180D+01
Symmetry AG KE= 4.877156920014D+01
Symmetry B1G KE= 3.450440317682D-56
Symmetry B2G KE= 3.513405451952D-56
Symmetry B3G KE= 3.518769573816D-56
Symmetry AU KE= 2.323981934986D-57
Symmetry B1U KE= 1.876188060555D+00
Symmetry B2U KE= 1.876188060555D+00
Symmetry B3U KE= 1.876188060555D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -15.672311 22.155526
2 (A1G)--O -1.150848 2.230258
3 (T1U)--O -0.567242 1.876188
4 (T1U)--O -0.567242 1.876188
5 (T1U)--O -0.567242 1.876188
6 (A1G)--V 0.427475 1.199801
7 (T1U)--V 0.440561 0.968745
8 (T1U)--V 0.440561 0.968745
9 (T1U)--V 0.440561 0.968745
10 (EG)--V 0.877197 1.125248
11 (EG)--V 0.877197 1.125248
12 (T2G)--V 0.877197 1.125248
13 (T2G)--V 0.877197 1.125248
14 (T2G)--V 0.877197 1.125248
15 (T1U)--V 2.076180 4.092145
16 (T1U)--V 2.076180 4.092145
17 (T1U)--V 2.076180 4.092145
18 V 2.655129 2.967244
19 V 2.655129 2.967244
20 V 2.655129 2.967244
21 V 2.655129 2.967244
22 V 2.655129 2.967244
23 V 2.655129 2.967244
24 (A2U)--V 2.655129 2.967244
25 (A1G)--V 2.681545 6.648416
26 (T2G)--V 3.002745 4.024956
27 (T2G)--V 3.002745 4.024956
28 (T2G)--V 3.002745 4.024956
29 (EG)--V 3.002745 4.024956
30 (EG)--V 3.002745 4.024956
31 (T2G)--V 7.155957 7.848500
32 V 7.155957 7.848500
33 V 7.155957 7.848500
34 V 7.155957 7.848500
35 (T2G)--V 7.155957 7.848500
36 (T2G)--V 7.155957 7.848500
37 V 7.155957 7.848500
38 V 7.155957 7.848500
39 V 7.155957 7.848500
40 (T1U)--V 8.120451 15.476050
41 (T1U)--V 8.120451 15.476050
42 (T1U)--V 8.120451 15.476050
43 (A2U)--V 8.789692 10.413698
44 V 8.789692 10.413698
45 V 8.789692 10.413698
46 V 8.789692 10.413698
47 V 8.789692 10.413698
48 V 8.789692 10.413698
49 V 8.789692 10.413698
50 (T2G)--V 9.366606 12.563417
51 (T2G)--V 9.366606 12.563417
52 (T2G)--V 9.366606 12.563417
53 (EG)--V 9.366606 12.563417
54 (EG)--V 9.366606 12.563417
55 (A1G)--V 29.200860 72.474362
Total kinetic energy from orbitals= 6.002869756347D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 13:27:02 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVQZ\N1(4)\LOOS\01-Apr-2019\0
\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,4\N\\Version=ES64L-G09R
evD.01\State=4-A1G\HF=-54.4001759\MP2=-54.5072361\MP3=-54.5208043\PUHF
=-54.4001759\PMP2-0=-54.5072361\MP4SDQ=-54.5218943\CCSD=-54.5218369\CC
SD(T)=-54.5246834\RMSD=3.234e-09\PG=OH [O(N1)]\\@
A FOOL CAN ASK MORE QUESTIONS THAN
A WISE MAN CAN ANSWER.
Job cpu time: 0 days 0 hours 0 minutes 22.7 seconds.
File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 13:27:02 2019.
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