loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
e942c1c272
srDFT_G2/G09/N2/N_vtz.out

1218 lines
70 KiB
Plaintext
Raw Normal View History

atoms
2019-04-01 13:29:55 +02:00
Entering Gaussian System, Link 0=g09
Input=N_vtz.inp
Output=N_vtz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42438/Gau-25304.inp" -scrdir="/mnt/beegfs/tmpdir/42438/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25305.
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-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Apr 1 13:27:02 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 13:27:02 2019, MaxMem= 33554432 cpu: 0.0
(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 13:27:02 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 3 primitive shells out of 26 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1142000000D+05 0.5345638595D-03
0.1712000000D+04 0.4134356596D-02
0.3893000000D+03 0.2123353578D-01
0.1100000000D+03 0.8250062241D-01
0.3557000000D+02 0.2381388709D+00
0.1254000000D+02 0.4425515469D+00
0.4644000000D+01 0.3537574220D+00
Atom N1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.3893000000D+03 -0.4898673501D-04
0.1100000000D+03 -0.1195273230D-02
0.3557000000D+02 -0.1034907144D-01
0.1254000000D+02 -0.6486801896D-01
0.4644000000D+01 -0.1715524774D+00
0.5118000000D+00 0.1072895678D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1293000000D+01 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1787000000D+00 0.1000000000D+01
Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.2663000000D+02 0.3980721230D-01
0.5948000000D+01 0.2490026605D+00
0.1742000000D+01 0.8104797267D+00
Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.5550000000D+00 0.1000000000D+01
Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.1725000000D+00 0.1000000000D+01
Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.1654000000D+01 0.1000000000D+01
Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
0.4690000000D+00 0.1000000000D+01
Atom N1 Shell 10 F 1 bf 24 - 30 0.000000000000 0.000000000000 0.000000000000
0.1093000000D+01 0.1000000000D+01
There are 10 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 6 symmetry adapted cartesian basis functions of B1U symmetry.
There are 6 symmetry adapted cartesian basis functions of B2U symmetry.
There are 6 symmetry adapted cartesian basis functions of B3U symmetry.
There are 8 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 2 symmetry adapted basis functions of B2G symmetry.
There are 2 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 5 symmetry adapted basis functions of B1U symmetry.
There are 5 symmetry adapted basis functions of B2U symmetry.
There are 5 symmetry adapted basis functions of B3U symmetry.
30 basis functions, 52 primitive gaussians, 35 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 13:27:02 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= 30 RedAO= T EigKep= 1.52D-01 NBF= 8 2 2 2 1 5 5 5
NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 1 5 5 5
Leave Link 302 at Mon Apr 1 13:27:02 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 13:27:02 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -54.1498026973485
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U)
(T2U) (T2U) (A2U) (EG) (EG) (T2G) (T2G) (T2G)
(A1G)
The electronic state of the initial guess is 4-A1G.
Leave Link 401 at Mon Apr 1 13:27:03 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=2086352.
IVT= 23185 IEndB= 23185 NGot= 33554432 MDV= 33498006
LenX= 33498006 LenY= 33496340
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= 465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -54.3748124048610
DIIS: error= 7.85D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -54.3748124048610 IErMin= 1 ErrMin= 7.85D-02
ErrMax= 7.85D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-02 BMatP= 7.12D-02
IDIUse=3 WtCom= 2.15D-01 WtEn= 7.85D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.764 Goal= None Shift= 0.000
GapD= 0.764 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.63D-03 MaxDP=8.89D-02 OVMax= 9.42D-02
Cycle 2 Pass 1 IDiag 1:
E= -54.3943573437794 Delta-E= -0.019544938918 Rises=F Damp=F
DIIS: error= 1.74D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -54.3943573437794 IErMin= 2 ErrMin= 1.74D-02
ErrMax= 1.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-03 BMatP= 7.12D-02
IDIUse=3 WtCom= 8.26D-01 WtEn= 1.74D-01
Coeff-Com: 0.112D+00 0.888D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.928D-01 0.907D+00
Gap= 0.729 Goal= None Shift= 0.000
RMSDP=2.09D-03 MaxDP=2.68D-02 DE=-1.95D-02 OVMax= 3.59D-02
Cycle 3 Pass 1 IDiag 1:
E= -54.3970022918178 Delta-E= -0.002644948038 Rises=F Damp=F
DIIS: error= 5.67D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -54.3970022918178 IErMin= 3 ErrMin= 5.67D-03
ErrMax= 5.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-04 BMatP= 4.63D-03
IDIUse=3 WtCom= 9.43D-01 WtEn= 5.67D-02
Coeff-Com: -0.207D-01 0.233D+00 0.788D+00
Coeff-En: 0.000D+00 0.857D-01 0.914D+00
Coeff: -0.195D-01 0.224D+00 0.795D+00
Gap= 0.741 Goal= None Shift= 0.000
RMSDP=5.65D-04 MaxDP=7.41D-03 DE=-2.64D-03 OVMax= 9.30D-03
Cycle 4 Pass 1 IDiag 1:
E= -54.3973577571811 Delta-E= -0.000355465363 Rises=F Damp=F
DIIS: error= 9.87D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -54.3973577571811 IErMin= 4 ErrMin= 9.87D-05
ErrMax= 9.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 5.31D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.146D-03-0.606D-02-0.381D-02 0.101D+01
Coeff: 0.146D-03-0.606D-02-0.381D-02 0.101D+01
Gap= 0.741 Goal= None Shift= 0.000
RMSDP=7.27D-06 MaxDP=9.83D-05 DE=-3.55D-04 OVMax= 1.39D-04
Cycle 5 Pass 1 IDiag 1:
E= -54.3973578366504 Delta-E= -0.000000079469 Rises=F Damp=F
DIIS: error= 7.05D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -54.3973578366504 IErMin= 5 ErrMin= 7.05D-06
ErrMax= 7.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-10 BMatP= 1.30D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.163D-03-0.141D-02-0.725D-02-0.210D+00 0.122D+01
Coeff: 0.163D-03-0.141D-02-0.725D-02-0.210D+00 0.122D+01
Gap= 0.741 Goal= None Shift= 0.000
RMSDP=1.12D-06 MaxDP=1.63D-05 DE=-7.95D-08 OVMax= 1.35D-05
Cycle 6 Pass 1 IDiag 1:
E= -54.3973578375745 Delta-E= -0.000000000924 Rises=F Damp=F
DIIS: error= 3.88D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -54.3973578375745 IErMin= 6 ErrMin= 3.88D-07
ErrMax= 3.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 9.28D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.499D-05 0.658D-04 0.198D-03 0.352D-02-0.462D-01 0.104D+01
Coeff: -0.499D-05 0.658D-04 0.198D-03 0.352D-02-0.462D-01 0.104D+01
Gap= 0.741 Goal= None Shift= 0.000
RMSDP=3.21D-08 MaxDP=5.22D-07 DE=-9.24D-10 OVMax= 4.77D-07
Cycle 7 Pass 1 IDiag 1:
E= -54.3973578375755 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 3.21D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -54.3973578375755 IErMin= 7 ErrMin= 3.21D-09
ErrMax= 3.21D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-16 BMatP= 1.32D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.828D-07-0.140D-05-0.463D-05-0.247D-03 0.274D-02-0.563D-01
Coeff-Com: 0.105D+01
Coeff: 0.828D-07-0.140D-05-0.463D-05-0.247D-03 0.274D-02-0.563D-01
Coeff: 0.105D+01
Gap= 0.741 Goal= None Shift= 0.000
RMSDP=6.04D-10 MaxDP=7.27D-09 DE=-9.73D-13 OVMax= 8.14D-09
SCF Done: E(ROHF) = -54.3973578376 A.U. after 7 cycles
NFock= 7 Conv=0.60D-09 -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= 5.439743060062D+01 PE=-1.283480569155D+02 EE= 1.955326847731D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 3.7500, after 3.7500
Leave Link 502 at Mon Apr 1 13:27:03 2019, MaxMem= 33554432 cpu: 0.3
(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= 1.72D-01 ExpMax= 1.14D+04 ExpMxC= 3.89D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.57D-04
Largest core mixing into a valence orbital is 2.00D-05
Largest valence mixing into a core orbital is 2.54D-04
Largest core mixing into a valence orbital is 1.16D-04
Range of M.O.s used for correlation: 2 30
NBasis= 30 NAE= 5 NBE= 2 NFC= 1 NFV= 0
NROrb= 29 NOA= 4 NOB= 1 NVA= 25 NVB= 28
Singles contribution to E2= -0.2016991304D-02
Leave Link 801 at Mon Apr 1 13:27:04 2019, MaxMem= 33554432 cpu: 0.2
(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= 33320069
LASXX= 5449 LTotXX= 5449 LenRXX= 5449
LTotAB= 6378 MaxLAS= 73080 LenRXY= 73080
NonZer= 82824 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 799425
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= 33320069
LASXX= 1504 LTotXX= 1504 LenRXX= 18270
LTotAB= 1303 MaxLAS= 18270 LenRXY= 1303
NonZer= 20706 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 740469
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 = 0.7001933109D-02 E2= -0.2939917627D-01
alpha-beta T2 = 0.1777523174D-01 E2= -0.6745627560D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1012922287D+01
E2 = -0.9887244317D-01 EUMP2 = -0.54496230280743D+02
(S**2,0)= 0.37500D+01 (S**2,1)= 0.37500D+01
E(PUHF)= -0.54397357838D+02 E(PMP2)= -0.54496230281D+02
Leave Link 804 at Mon Apr 1 13:27:04 2019, MaxMem= 33554432 cpu: 0.4
(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=2054083.
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= 465 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)= 0.16482184D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.0172798D-02 conv= 1.00D-05.
RLE energy= -0.0970776727
E3= -0.14667652D-01 EROMP3= -0.54510897933D+02
E4(SDQ)= -0.14370823D-02 ROMP4(SDQ)= -0.54512335015D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.97042769E-01 E(Corr)= -54.494400606
NORM(A)= 0.10123471D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 8.4412171D-02 conv= 1.00D-05.
RLE energy= -0.0989362018
DE(Corr)= -0.11143005 E(CORR)= -54.508787888 Delta=-1.44D-02
NORM(A)= 0.10129219D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 7.6008335D-02 conv= 1.00D-05.
RLE energy= -0.1134899009
DE(Corr)= -0.11176711 E(CORR)= -54.509124951 Delta=-3.37D-04
NORM(A)= 0.10182968D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 7.6458540D-03 conv= 1.00D-05.
RLE energy= -0.1162935531
DE(Corr)= -0.11459490 E(CORR)= -54.511952741 Delta=-2.83D-03
NORM(A)= 0.10195188D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 6.6283139D-03 conv= 1.00D-05.
RLE energy= -0.1160413904
DE(Corr)= -0.11516198 E(CORR)= -54.512519820 Delta=-5.67D-04
NORM(A)= 0.10194088D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 5.4337730D-03 conv= 1.00D-05.
RLE energy= -0.1148940033
DE(Corr)= -0.11511630 E(CORR)= -54.512474140 Delta= 4.57D-05
NORM(A)= 0.10189198D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 3.9061379D-05 conv= 1.00D-05.
RLE energy= -0.1149019510
DE(Corr)= -0.11489838 E(CORR)= -54.512256222 Delta= 2.18D-04
NORM(A)= 0.10189238D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.4442082D-05 conv= 1.00D-05.
RLE energy= -0.1148994856
DE(Corr)= -0.11489997 E(CORR)= -54.512257803 Delta=-1.58D-06
NORM(A)= 0.10189228D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 1.3321489D-06 conv= 1.00D-05.
RLE energy= -0.1148994844
DE(Corr)= -0.11489949 E(CORR)= -54.512257326 Delta= 4.77D-07
NORM(A)= 0.10189228D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 14
NAB= 4 NAA= 6 NBB= 0.
Norm of the A-vectors is 2.5925685D-07 conv= 1.00D-05.
RLE energy= -0.1148994812
DE(Corr)= -0.11489948 E(CORR)= -54.512257319 Delta= 7.20D-09
NORM(A)= 0.10189228D+01
CI/CC converged in 10 iterations to DelEn= 7.20D-09 Conv= 1.00D-07 ErrA1= 2.59D-07 Conv= 1.00D-05
Largest amplitude= 4.06D-02
Time for triples= 8.11 seconds.
T4(CCSD)= -0.23048765D-02
T5(CCSD)= -0.40788298D-05
CCSD(T)= -0.54514566274D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 13:27:33 2019, MaxMem= 33554432 cpu: 10.0
(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 (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) (?A)
(?A) (?A) (EG) (T2G) (T2G) (T2G) (EG) (A1G)
The electronic state is 4-A1G.
Alpha occ. eigenvalues -- -15.67142 -1.15043 -0.56629 -0.56629 -0.56629
Alpha virt. eigenvalues -- 0.58531 0.58531 0.58531 0.66571 1.18919
Alpha virt. eigenvalues -- 1.18919 1.18919 1.18919 1.18919 3.16879
Alpha virt. eigenvalues -- 3.16879 3.16879 4.18297 4.18297 4.18297
Alpha virt. eigenvalues -- 4.18297 4.18297 4.18297 4.18297 4.75557
Alpha virt. eigenvalues -- 4.75557 4.75557 4.75557 4.75557 5.65657
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -15.67142 -1.15043 -0.56629 -0.56629 -0.56629
1 1 N 1S 0.97861 -0.21545 0.00000 0.00000 0.00000
2 2S -0.00852 0.55918 0.00000 0.00000 0.00000
3 3S 0.04110 0.15185 0.00000 0.00000 0.00000
4 4S 0.00198 0.38746 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.36853
6 5PY 0.00000 0.00000 0.00000 0.36853 0.00000
7 5PZ 0.00000 0.00000 0.36853 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.49849
9 6PY 0.00000 0.00000 0.00000 0.49849 0.00000
10 6PZ 0.00000 0.00000 0.49849 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.33702
12 7PY 0.00000 0.00000 0.00000 0.33702 0.00000
13 7PZ 0.00000 0.00000 0.33702 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
(T1U)--V (T1U)--V (T1U)--V (A1G)--V (EG)--V
Eigenvalues -- 0.58531 0.58531 0.58531 0.66571 1.18919
1 1 N 1S 0.00000 0.00000 0.00000 0.03544 0.00000
2 2S 0.00000 0.00000 0.00000 -1.38112 0.00000
3 3S 0.00000 0.00000 0.00000 -0.24116 0.00000
4 4S 0.00000 0.00000 0.00000 1.67335 0.00000
5 5PX -0.22061 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 -0.22061 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -0.22061 0.00000 0.00000
8 6PX -0.80710 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 -0.80710 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 -0.80710 0.00000 0.00000
11 7PX 1.23991 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 1.23991 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 1.23991 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 -0.02094
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00066
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 1.01023
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.03196
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(EG)--V (T2G)--V (T2G)--V (T2G)--V (T1U)--V
Eigenvalues -- 1.18919 1.18919 1.18919 1.18919 3.16879
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -1.26062
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 1.46523
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.59913
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00066 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 -0.02095 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.02095 0.00000
17 8D+2 -0.02094 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 -0.02095 0.00000 0.00000 0.00000
19 9D 0 -0.03196 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 1.01074 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 1.01074 0.00000
22 9D+2 1.01023 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 1.01074 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(T1U)--V (T1U)--V V V (A2U)--V
Eigenvalues -- 3.16879 3.16879 4.18297 4.18297 4.18297
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY -1.26062 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -1.26062 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 1.46523 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 1.46523 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY -0.59913 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.59913 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.98032 0.19740 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 1.00000
29 10F+3 0.00000 0.00000 -0.19740 0.98032 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
V V V V (EG)--V
Eigenvalues -- 4.18297 4.18297 4.18297 4.18297 4.75557
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.96422
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.66414
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 -0.48697
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.33542
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.97786 -0.20926 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.90881 0.00000 0.00000 -0.41722 0.00000
27 10F+2 0.00000 0.20926 0.97786 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.41722 0.00000 0.00000 0.90881 0.00000
26 27 28 29 30
(T2G)--V (T2G)--V (T2G)--V (EG)--V (A1G)--V
Eigenvalues -- 4.75557 4.75557 4.75557 4.75557 5.65657
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 1.17641
2 2S 0.00000 0.00000 0.00000 0.00000 2.79870
3 3S 0.00000 0.00000 0.00000 0.00000 -2.42779
4 4S 0.00000 0.00000 0.00000 0.00000 -1.20034
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.66414 0.00000
15 8D+1 0.00000 0.00000 1.17081 0.00000 0.00000
16 8D-1 1.17081 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.96422 0.00000
18 8D-2 0.00000 1.17081 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 -0.33542 0.00000
20 9D+1 0.00000 0.00000 -0.59131 0.00000 0.00000
21 9D-1 -0.59131 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.48697 0.00000
23 9D-2 0.00000 -0.59131 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.00410
2 2S -0.12881 0.31276
3 3S 0.00751 0.08456 0.02475
4 4S -0.08154 0.21664 0.05892 0.15013
5 5PX 0.00000 0.00000 0.00000 0.00000 0.13581
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.18371
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.12420
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.13581
7 5PZ 0.00000 0.13581
8 6PX 0.00000 0.00000 0.24849
9 6PY 0.18371 0.00000 0.00000 0.24849
10 6PZ 0.00000 0.18371 0.00000 0.00000 0.24849
11 7PX 0.00000 0.00000 0.16800 0.00000 0.00000
12 7PY 0.12420 0.00000 0.00000 0.16800 0.00000
13 7PZ 0.00000 0.12420 0.00000 0.00000 0.16800
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.11358
12 7PY 0.00000 0.11358
13 7PZ 0.00000 0.00000 0.11358
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.00410
2 2S -0.12881 0.31276
3 3S 0.00751 0.08456 0.02475
4 4S -0.08154 0.21664 0.05892 0.15013
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.00820
2 2S -0.02643 0.62551
3 3S 0.00787 0.12826 0.04950
4 4S -0.02404 0.36039 0.06221 0.30026
5 5PX 0.00000 0.00000 0.00000 0.00000 0.13581
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.11196
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02698
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.13581
7 5PZ 0.00000 0.13581
8 6PX 0.00000 0.00000 0.24849
9 6PY 0.11196 0.00000 0.00000 0.24849
10 6PZ 0.00000 0.11196 0.00000 0.00000 0.24849
11 7PX 0.00000 0.00000 0.11211 0.00000 0.00000
12 7PY 0.02698 0.00000 0.00000 0.11211 0.00000
13 7PZ 0.00000 0.02698 0.00000 0.00000 0.11211
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.11358
12 7PY 0.00000 0.11358
13 7PZ 0.00000 0.00000 0.11358
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9D-1 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00000
27 10F+2 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.96560 0.98280 0.98280 0.00000
2 2S 1.08773 0.54387 0.54387 0.00000
3 3S 0.24784 0.12392 0.12392 0.00000
4 4S 0.69882 0.34941 0.34941 0.00000
5 5PX 0.27476 0.27476 0.00000 0.27476
6 5PY 0.27476 0.27476 0.00000 0.27476
7 5PZ 0.27476 0.27476 0.00000 0.27476
8 6PX 0.47257 0.47257 0.00000 0.47257
9 6PY 0.47257 0.47257 0.00000 0.47257
10 6PZ 0.47257 0.47257 0.00000 0.47257
11 7PX 0.25268 0.25268 0.00000 0.25268
12 7PY 0.25268 0.25268 0.00000 0.25268
13 7PZ 0.25268 0.25268 0.00000 0.25268
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.00000 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.00000 0.00000
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>= 12.0096
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= -5.3844 YY= -5.3844 ZZ= -5.3844
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= -4.5967 YYYY= -4.5967 ZZZZ= -4.5967 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.5322 XXZZ= -1.5322 YYZZ= -1.5322
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.283480569598D+02 KE= 5.439743060062D+01
Symmetry AG KE= 4.877116177686D+01
Symmetry B1G KE= 1.370756084595D-61
Symmetry B2G KE= 1.697143886998D-61
Symmetry B3G KE= 1.334454850844D-61
Symmetry AU KE= 1.775522061268D-61
Symmetry B1U KE= 1.875422941254D+00
Symmetry B2U KE= 1.875422941254D+00
Symmetry B3U KE= 1.875422941254D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -15.671423 22.154738
2 (A1G)--O -1.150434 2.230843
3 (T1U)--O -0.566291 1.875423
4 (T1U)--O -0.566291 1.875423
5 (T1U)--O -0.566291 1.875423
6 (T1U)--V 0.585315 1.350848
7 (T1U)--V 0.585315 1.350848
8 (T1U)--V 0.585315 1.350848
9 (A1G)--V 0.665708 1.912193
10 (EG)--V 1.189193 1.623133
11 (EG)--V 1.189193 1.623133
12 (T2G)--V 1.189193 1.623133
13 (T2G)--V 1.189193 1.623133
14 (T2G)--V 1.189193 1.623133
15 (T1U)--V 3.168789 7.272006
16 (T1U)--V 3.168789 7.272006
17 (T1U)--V 3.168789 7.272006
18 V 4.182972 4.918500
19 V 4.182972 4.918500
20 (A2U)--V 4.182972 4.918500
21 V 4.182972 4.918500
22 V 4.182972 4.918500
23 V 4.182972 4.918500
24 V 4.182972 4.918500
25 (EG)--V 4.755573 6.666790
26 (T2G)--V 4.755573 6.666790
27 (T2G)--V 4.755573 6.666790
28 (T2G)--V 4.755573 6.666790
29 (EG)--V 4.755573 6.666790
30 (A1G)--V 5.656575 18.389394
Total kinetic energy from orbitals= 6.002369942438D+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 13:27:33 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-pVTZ\N1(4)\LOOS\01-Apr-2019\0
\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,4\N\\Version=ES64L-G09R
evD.01\State=4-A1G\HF=-54.3973578\MP2=-54.4962303\MP3=-54.5108979\PUHF
=-54.3973578\PMP2-0=-54.4962303\MP4SDQ=-54.512335\CCSD=-54.5122573\CCS
D(T)=-54.5145663\RMSD=6.042e-10\PG=OH [O(N1)]\\@
IF GOD HAD MEANT MAN TO SEE THE SUN RISE, HE
WOULD HAVE SCHEDULED IT FOR A LATER HOUR.
Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds.
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 13:27:33 2019.
Reference in New Issue Copy Permalink