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srDFT_G2/Ref/Molecules/g09/VDZ/NH2.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=NH2.inp
Output=NH2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39992.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39993.
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
26-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=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 Tue Mar 26 00:01:53 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
N
H 1 RBH
H 1 RBH 2 HBH
Variables:
RBH 1.03128
HBH 101.91771
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 14 1 1
AtmWgt= 14.0030740 1.0078250 1.0078250
NucSpn= 2 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 2.0440000 0.0000000 0.0000000
NMagM= 0.4037610 2.7928460 2.7928460
AtZNuc= 7.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 00:01:53 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.031285
3 1 0 1.009056 0.000000 -0.212967
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 N 0.000000
2 H 1.031285 0.000000
3 H 1.031285 1.601985 0.000000
Stoichiometry H2N(2)
Framework group C2V[C2(N),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.144352
2 1 0 0.000000 0.800992 -0.505232
3 1 0 0.000000 -0.800992 -0.505232
---------------------------------------------------------------------
Rotational constants (GHZ): 679.7294715 390.7915833 248.1338925
Leave Link 202 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 32 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.272785701268
0.9046000000D+04 0.7017087426D-03
0.1357000000D+04 0.5402998803D-02
0.3093000000D+03 0.2747295103D-01
0.8773000000D+02 0.1035145797D+00
0.2856000000D+02 0.2795865786D+00
0.1021000000D+02 0.4513172405D+00
0.3838000000D+01 0.2806268749D+00
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.272785701268
0.9046000000D+04 0.7774467966D-05
0.3093000000D+03 0.3007420716D-03
0.8773000000D+02 -0.2800165487D-02
0.2856000000D+02 -0.9897085049D-02
0.1021000000D+02 -0.1143311135D+00
0.3838000000D+01 -0.1181623826D+00
0.7466000000D+00 0.1097868854D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.272785701268
0.2248000000D+00 0.1000000000D+01
Atom N1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.272785701268
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.272785701268
0.2185000000D+00 0.1000000000D+01
Atom N1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.272785701268
0.8170000000D+00 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.513656383558 -0.954749954440
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.513656383558 -0.954749954440
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.513656383558 -0.954749954440
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.513656383558 -0.954749954440
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.513656383558 -0.954749954440
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.513656383558 -0.954749954440
0.7270000000D+00 0.1000000000D+01
There are 12 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
There are 11 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
24 basis functions, 47 primitive gaussians, 25 cartesian basis functions
5 alpha electrons 4 beta electrons
nuclear repulsion energy 7.5140656681 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 Tue Mar 26 00:01:54 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.
One-electron integral symmetry used in STVInt
NBasis= 24 RedAO= T EigKep= 5.74D-02 NBF= 11 2 4 7
NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7
Leave Link 302 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -55.5614375132800
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2)
The electronic state of the initial guess is 2-B1.
Leave Link 401 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=899017.
IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476
LenX= 33507476 LenY= 33506410
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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -55.5308745988067
DIIS: error= 4.24D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -55.5308745988067 IErMin= 1 ErrMin= 4.24D-02
ErrMax= 4.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-02 BMatP= 4.54D-02
IDIUse=3 WtCom= 5.76D-01 WtEn= 4.24D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.262 Goal= None Shift= 0.000
GapD= 0.262 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=7.37D-03 MaxDP=7.83D-02 OVMax= 8.32D-02
Cycle 2 Pass 1 IDiag 1:
E= -55.5473602330056 Delta-E= -0.016485634199 Rises=F Damp=T
DIIS: error= 1.58D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -55.5473602330056 IErMin= 2 ErrMin= 1.58D-02
ErrMax= 1.58D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-03 BMatP= 4.54D-02
IDIUse=3 WtCom= 8.42D-01 WtEn= 1.58D-01
Coeff-Com: -0.411D+00 0.141D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.346D+00 0.135D+01
Gap= 0.293 Goal= None Shift= 0.000
RMSDP=2.07D-03 MaxDP=2.35D-02 DE=-1.65D-02 OVMax= 4.72D-02
Cycle 3 Pass 1 IDiag 1:
E= -55.5624460966781 Delta-E= -0.015085863673 Rises=F Damp=F
DIIS: error= 2.56D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -55.5624460966781 IErMin= 3 ErrMin= 2.56D-03
ErrMax= 2.56D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 7.57D-03
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.56D-02
Coeff-Com: -0.624D-01 0.572D-01 0.101D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.608D-01 0.558D-01 0.101D+01
Gap= 0.291 Goal= None Shift= 0.000
RMSDP=4.20D-04 MaxDP=3.71D-03 DE=-1.51D-02 OVMax= 4.62D-03
Cycle 4 Pass 1 IDiag 1:
E= -55.5625951747514 Delta-E= -0.000149078073 Rises=F Damp=F
DIIS: error= 4.43D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -55.5625951747514 IErMin= 4 ErrMin= 4.43D-04
ErrMax= 4.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-06 BMatP= 1.29D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03
Coeff-Com: 0.225D-01-0.282D-01-0.289D+00 0.130D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.224D-01-0.280D-01-0.288D+00 0.129D+01
Gap= 0.291 Goal= None Shift= 0.000
RMSDP=1.45D-04 MaxDP=1.28D-03 DE=-1.49D-04 OVMax= 1.87D-03
Cycle 5 Pass 1 IDiag 1:
E= -55.5626033454398 Delta-E= -0.000008170688 Rises=F Damp=F
DIIS: error= 7.87D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -55.5626033454398 IErMin= 5 ErrMin= 7.87D-05
ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-07 BMatP= 3.96D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.259D-02-0.393D-02-0.174D-01-0.359D-01 0.105D+01
Coeff: 0.259D-02-0.393D-02-0.174D-01-0.359D-01 0.105D+01
Gap= 0.291 Goal= None Shift= 0.000
RMSDP=3.22D-05 MaxDP=2.15D-04 DE=-8.17D-06 OVMax= 4.03D-04
Cycle 6 Pass 1 IDiag 1:
E= -55.5626036297131 Delta-E= -0.000000284273 Rises=F Damp=F
DIIS: error= 3.34D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -55.5626036297131 IErMin= 6 ErrMin= 3.34D-05
ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-08 BMatP= 1.05D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.351D-04-0.419D-03 0.586D-02 0.232D-02-0.343D+00 0.134D+01
Coeff: -0.351D-04-0.419D-03 0.586D-02 0.232D-02-0.343D+00 0.134D+01
Gap= 0.291 Goal= None Shift= 0.000
RMSDP=1.21D-05 MaxDP=1.05D-04 DE=-2.84D-07 OVMax= 1.42D-04
Cycle 7 Pass 1 IDiag 1:
E= -55.5626036589135 Delta-E= -0.000000029200 Rises=F Damp=F
DIIS: error= 6.34D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -55.5626036589135 IErMin= 7 ErrMin= 6.34D-06
ErrMax= 6.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-10 BMatP= 1.08D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.124D-03-0.121D-03-0.219D-02 0.688D-02 0.421D-01-0.382D+00
Coeff-Com: 0.134D+01
Coeff: 0.124D-03-0.121D-03-0.219D-02 0.688D-02 0.421D-01-0.382D+00
Coeff: 0.134D+01
Gap= 0.291 Goal= None Shift= 0.000
RMSDP=2.51D-06 MaxDP=2.02D-05 DE=-2.92D-08 OVMax= 3.21D-05
Cycle 8 Pass 1 IDiag 1:
E= -55.5626036604016 Delta-E= -0.000000001488 Rises=F Damp=F
DIIS: error= 1.13D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -55.5626036604016 IErMin= 8 ErrMin= 1.13D-06
ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-11 BMatP= 5.23D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.529D-04 0.685D-04 0.718D-03-0.268D-02-0.224D-02 0.871D-01
Coeff-Com: -0.504D+00 0.142D+01
Coeff: -0.529D-04 0.685D-04 0.718D-03-0.268D-02-0.224D-02 0.871D-01
Coeff: -0.504D+00 0.142D+01
Gap= 0.291 Goal= None Shift= 0.000
RMSDP=3.54D-07 MaxDP=3.68D-06 DE=-1.49D-09 OVMax= 4.61D-06
Cycle 9 Pass 1 IDiag 1:
E= -55.5626036604425 Delta-E= -0.000000000041 Rises=F Damp=F
DIIS: error= 3.17D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -55.5626036604425 IErMin= 9 ErrMin= 3.17D-07
ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-13 BMatP= 1.45D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.220D-05 0.223D-06-0.827D-04 0.241D-03-0.953D-03-0.741D-02
Coeff-Com: 0.938D-01-0.351D+00 0.127D+01
Coeff: 0.220D-05 0.223D-06-0.827D-04 0.241D-03-0.953D-03-0.741D-02
Coeff: 0.938D-01-0.351D+00 0.127D+01
Gap= 0.291 Goal= None Shift= 0.000
RMSDP=4.10D-08 MaxDP=9.23D-07 DE=-4.09D-11 OVMax= 7.38D-07
Cycle 10 Pass 1 IDiag 1:
E= -55.5626036604431 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.62D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -55.5626036604431 IErMin=10 ErrMin= 1.62D-08
ErrMax= 1.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-15 BMatP= 5.32D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.152D-05 0.173D-05 0.247D-04-0.739D-04 0.364D-04 0.195D-02
Coeff-Com: -0.181D-01 0.584D-01-0.200D+00 0.116D+01
Coeff: -0.152D-05 0.173D-05 0.247D-04-0.739D-04 0.364D-04 0.195D-02
Coeff: -0.181D-01 0.584D-01-0.200D+00 0.116D+01
Gap= 0.291 Goal= None Shift= 0.000
RMSDP=6.41D-09 MaxDP=6.93D-08 DE=-6.61D-13 OVMax= 5.71D-08
SCF Done: E(ROHF) = -55.5626036604 A.U. after 10 cycles
NFock= 10 Conv=0.64D-08 -V/T= 2.0014
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 5.548425616819D+01 PE=-1.456106429161D+02 EE= 2.704971741933D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Mar 26 00:01:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 9.68D-05
Largest core mixing into a valence orbital is 2.58D-05
Largest valence mixing into a core orbital is 1.22D-04
Largest core mixing into a valence orbital is 4.36D-05
Range of M.O.s used for correlation: 2 24
NBasis= 24 NAE= 5 NBE= 4 NFC= 1 NFV= 0
NROrb= 23 NOA= 4 NOB= 3 NVA= 19 NVB= 20
Singles contribution to E2= -0.2744422939D-02
Leave Link 801 at Tue Mar 26 00:01:55 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= 4 MOrb= 4 LenV= 33378415
LASXX= 5298 LTotXX= 5298 LenRXX= 11694
LTotAB= 6396 MaxLAS= 23184 LenRXY= 0
NonZer= 16992 LenScr= 720896 LnRSAI= 23184
LnScr1= 720896 LExtra= 0 Total= 1476670
MaxDsk= -1 SrtSym= T 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= 4 MOrb= 3 LenV= 33378415
LASXX= 4256 LTotXX= 4256 LenRXX= 7792
LTotAB= 3536 MaxLAS= 17388 LenRXY= 0
NonZer= 12048 LenScr= 720896 LnRSAI= 17388
LnScr1= 720896 LExtra= 0 Total= 1466972
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.6485968474D-02 E2= -0.2215516653D-01
alpha-beta T2 = 0.3356282778D-01 E2= -0.1134365126D+00
beta-beta T2 = 0.2950483835D-02 E2= -0.9887701745D-02
ANorm= 0.1021874658D+01
E2 = -0.1482238038D+00 EUMP2 = -0.55710827464230D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.55562603660D+02 E(PMP2)= -0.55710827464D+02
Leave Link 804 at Tue Mar 26 00:01:55 2019, MaxMem= 33554432 cpu: 0.1
(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=867704.
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= 300 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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.18756525D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.5837942D-02 conv= 1.00D-05.
RLE energy= -0.1460915236
E3= -0.16590842D-01 EROMP3= -0.55727418307D+02
E4(SDQ)= -0.20735645D-02 ROMP4(SDQ)= -0.55729491871D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.14605911 E(Corr)= -55.708662766
NORM(A)= 0.10211783D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.3549003D-01 conv= 1.00D-05.
RLE energy= -0.1480264537
DE(Corr)= -0.16237976 E(CORR)= -55.724983425 Delta=-1.63D-02
NORM(A)= 0.10217615D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.2446804D-01 conv= 1.00D-05.
RLE energy= -0.1581000318
DE(Corr)= -0.16279605 E(CORR)= -55.725399715 Delta=-4.16D-04
NORM(A)= 0.10253374D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.2466213D-02 conv= 1.00D-05.
RLE energy= -0.1699307696
DE(Corr)= -0.16518643 E(CORR)= -55.727790089 Delta=-2.39D-03
NORM(A)= 0.10306855D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.5643794D-02 conv= 1.00D-05.
RLE energy= -0.1663267301
DE(Corr)= -0.16812096 E(CORR)= -55.730724620 Delta=-2.93D-03
NORM(A)= 0.10290401D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.2366842D-03 conv= 1.00D-05.
RLE energy= -0.1675901613
DE(Corr)= -0.16727074 E(CORR)= -55.729874401 Delta= 8.50D-04
NORM(A)= 0.10296545D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.9558962D-04 conv= 1.00D-05.
RLE energy= -0.1675785060
DE(Corr)= -0.16758296 E(CORR)= -55.730186617 Delta=-3.12D-04
NORM(A)= 0.10296463D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.7002643D-04 conv= 1.00D-05.
RLE energy= -0.1675786672
DE(Corr)= -0.16757805 E(CORR)= -55.730181713 Delta= 4.90D-06
NORM(A)= 0.10296465D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.6202475D-05 conv= 1.00D-05.
RLE energy= -0.1675787548
DE(Corr)= -0.16757872 E(CORR)= -55.730182379 Delta=-6.66D-07
NORM(A)= 0.10296465D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.1324691D-05 conv= 1.00D-05.
RLE energy= -0.1675787952
DE(Corr)= -0.16757867 E(CORR)= -55.730182326 Delta= 5.33D-08
NORM(A)= 0.10296466D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.0890541D-05 conv= 1.00D-05.
RLE energy= -0.1675786730
DE(Corr)= -0.16757878 E(CORR)= -55.730182442 Delta=-1.16D-07
NORM(A)= 0.10296465D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.4115080D-06 conv= 1.00D-05.
RLE energy= -0.1675787103
DE(Corr)= -0.16757871 E(CORR)= -55.730182366 Delta= 7.57D-08
NORM(A)= 0.10296466D+01
CI/CC converged in 12 iterations to DelEn= 7.57D-08 Conv= 1.00D-07 ErrA1= 2.41D-06 Conv= 1.00D-05
Largest amplitude= 4.24D-02
Time for triples= 2.83 seconds.
T4(CCSD)= -0.27193424D-02
T5(CCSD)= 0.31994773D-04
CCSD(T)= -0.55732869714D+02
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:02:08 2019, MaxMem= 33554432 cpu: 5.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B2)
The electronic state is 2-B1.
Alpha occ. eigenvalues -- -15.59058 -1.14571 -0.63154 -0.49783 -0.49540
Alpha virt. eigenvalues -- 0.18207 0.25644 0.71206 0.81503 0.92012
Alpha virt. eigenvalues -- 0.96654 1.06116 1.28576 1.38479 1.43923
Alpha virt. eigenvalues -- 1.52790 1.85386 2.20157 2.24211 2.44708
Alpha virt. eigenvalues -- 2.46951 2.74416 2.99435 3.30036
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -15.59058 -1.14571 -0.63154 -0.49783 -0.49540
1 1 N 1S 0.99735 -0.19531 0.00000 -0.08420 0.00000
2 2S 0.01547 0.41754 0.00000 0.18515 0.00000
3 3S -0.00335 0.34587 0.00000 0.39238 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.63585
5 4PY 0.00000 0.00000 0.45444 0.00000 0.00000
6 4PZ -0.00241 -0.10179 0.00000 0.50929 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.49108
8 5PY 0.00000 0.00000 0.21822 0.00000 0.00000
9 5PZ 0.00060 -0.00562 0.00000 0.37464 0.00000
10 6D 0 0.00025 0.00350 0.00000 -0.02355 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02579
12 6D-1 0.00000 0.00000 -0.03520 0.00000 0.00000
13 6D+2 -0.00060 -0.00339 0.00000 0.00689 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00059 0.22066 0.32531 -0.18481 0.00000
16 2S 0.00063 0.02240 0.11971 -0.06421 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.02220
18 3PY 0.00078 -0.03278 -0.01412 0.02014 0.00000
19 3PZ -0.00063 0.01854 0.02386 0.00879 0.00000
20 3 H 1S -0.00059 0.22066 -0.32531 -0.18481 0.00000
21 2S 0.00063 0.02240 -0.11971 -0.06421 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.02220
23 3PY -0.00078 0.03278 -0.01412 -0.02014 0.00000
24 3PZ -0.00063 0.01854 -0.02386 0.00879 0.00000
6 7 8 9 10
(A1)--V (B2)--V (B2)--V (A1)--V (B1)--V
Eigenvalues -- 0.18207 0.25644 0.71206 0.81503 0.92012
1 1 N 1S -0.09163 0.00000 0.00000 0.05490 0.00000
2 2S 0.07278 0.00000 0.00000 -0.27619 0.00000
3 3S 1.27501 0.00000 0.00000 0.30784 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.97960
5 4PY 0.00000 -0.30875 -0.14444 0.00000 0.00000
6 4PZ -0.19960 0.00000 0.00000 0.32535 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 1.08292
8 5PY 0.00000 -0.85933 -0.63064 0.00000 0.00000
9 5PZ -0.48340 0.00000 0.00000 0.04514 0.00000
10 6D 0 0.01205 0.00000 0.00000 0.01316 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00440
12 6D-1 0.00000 0.03499 -0.14959 0.00000 0.00000
13 6D+2 -0.01398 0.00000 0.00000 -0.17468 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.04540 0.02776 0.89194 0.79981 0.00000
16 2S -0.99861 1.52056 -0.55869 -0.54946 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 -0.03867
18 3PY 0.02064 -0.02299 0.04495 0.25265 0.00000
19 3PZ -0.01494 0.01769 -0.10773 -0.05138 0.00000
20 3 H 1S -0.04540 -0.02776 -0.89194 0.79981 0.00000
21 2S -0.99861 -1.52056 0.55869 -0.54946 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 -0.03867
23 3PY -0.02064 -0.02299 0.04495 -0.25265 0.00000
24 3PZ -0.01494 -0.01769 0.10773 -0.05138 0.00000
11 12 13 14 15
(A1)--V (B2)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 0.96654 1.06116 1.28576 1.38479 1.43923
1 1 N 1S 0.05010 0.00000 0.01296 0.00000 -0.01975
2 2S -0.22526 0.00000 -1.22782 0.00000 -1.16425
3 3S -0.54134 0.00000 2.10758 0.00000 2.32131
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.84688 0.00000 0.00000 0.00000
6 4PZ -0.83782 0.00000 0.00875 0.00000 -0.08898
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.75384 0.00000 0.00000 0.00000
9 5PZ 1.36894 0.00000 -0.18359 0.00000 -0.94193
10 6D 0 -0.00452 0.00000 0.15407 0.00000 -0.28302
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.12930 0.00000 0.00000 0.00000
13 6D+2 -0.00835 0.00000 0.05786 0.00000 0.07306
14 6D-2 0.00000 0.00000 0.00000 0.30478 0.00000
15 2 H 1S 0.41822 -0.12415 -0.13872 0.00000 -0.59063
16 2S 0.19294 -1.03442 -0.51110 0.00000 -0.42497
17 3PX 0.00000 0.00000 0.00000 0.59818 0.00000
18 3PY -0.09963 0.21990 -0.10844 0.00000 0.37314
19 3PZ 0.10191 -0.20261 -0.42871 0.00000 0.25163
20 3 H 1S 0.41822 0.12415 -0.13872 0.00000 -0.59063
21 2S 0.19294 1.03442 -0.51110 0.00000 -0.42497
22 3PX 0.00000 0.00000 0.00000 -0.59818 0.00000
23 3PY 0.09963 0.21990 0.10844 0.00000 -0.37314
24 3PZ 0.10191 0.20261 -0.42871 0.00000 0.25163
16 17 18 19 20
(B1)--V (B2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 1.52790 1.85386 2.20157 2.24211 2.44708
1 1 N 1S 0.00000 0.00000 -0.00746 0.00000 0.00000
2 2S 0.00000 0.00000 0.84452 0.00000 0.00000
3 3S 0.00000 0.00000 -0.36480 0.00000 0.00000
4 4PX -0.10648 0.00000 0.00000 0.00000 -0.03652
5 4PY 0.00000 -0.05491 0.00000 0.71526 0.00000
6 4PZ 0.00000 0.00000 -0.48493 0.00000 0.00000
7 5PX -0.38572 0.00000 0.00000 0.00000 -0.36893
8 5PY 0.00000 -0.63735 0.00000 -0.11677 0.00000
9 5PZ 0.00000 0.00000 0.29277 0.00000 0.00000
10 6D 0 0.00000 0.00000 -0.16862 0.00000 0.00000
11 6D+1 -0.37913 0.00000 0.00000 0.00000 1.01330
12 6D-1 0.00000 -0.05480 0.00000 0.35314 0.00000
13 6D+2 0.00000 0.00000 0.59010 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.23348 0.13116 0.01582 0.00000
16 2S 0.00000 0.10159 -0.06404 -0.30421 0.00000
17 3PX 0.62518 0.00000 0.00000 0.00000 0.58463
18 3PY 0.00000 0.49398 0.44882 0.59694 0.00000
19 3PZ 0.00000 0.63739 -0.37108 -0.45703 0.00000
20 3 H 1S 0.00000 -0.23348 0.13116 -0.01582 0.00000
21 2S 0.00000 -0.10159 -0.06404 0.30421 0.00000
22 3PX 0.62518 0.00000 0.00000 0.00000 0.58463
23 3PY 0.00000 0.49398 -0.44882 0.59694 0.00000
24 3PZ 0.00000 -0.63739 -0.37108 0.45703 0.00000
21 22 23 24
(A2)--V (A1)--V (A1)--V (B2)--V
Eigenvalues -- 2.46951 2.74416 2.99435 3.30036
1 1 N 1S 0.00000 -0.01951 -0.07953 0.00000
2 2S 0.00000 -0.13681 0.28316 0.00000
3 3S 0.00000 0.62226 2.18499 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 -0.78677
6 4PZ 0.00000 -0.08028 -0.69917 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 -1.19203
9 5PZ 0.00000 -0.59956 -0.90744 0.00000
10 6D 0 0.00000 1.10014 0.16376 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 1.49968
13 6D+2 0.00000 0.28263 -1.07468 0.00000
14 6D-2 1.06405 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 -0.30498 -1.26504 1.25527
16 2S 0.00000 -0.10521 -0.37866 0.41588
17 3PX -0.52673 0.00000 0.00000 0.00000
18 3PY 0.00000 0.47709 0.77692 -0.74960
19 3PZ 0.00000 0.43970 -0.65604 0.64192
20 3 H 1S 0.00000 -0.30498 -1.26504 -1.25527
21 2S 0.00000 -0.10521 -0.37866 -0.41588
22 3PX 0.52673 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.47709 -0.77692 -0.74960
24 3PZ 0.00000 0.43970 -0.65604 -0.64192
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.03994
2 2S -0.08171 0.20886
3 3S -0.10394 0.21701 0.27361
4 4PX 0.00000 0.00000 0.00000 0.40431
5 4PY 0.00000 0.00000 0.00000 0.00000 0.20652
6 4PZ -0.02541 0.05176 0.16464 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31226 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09917
9 5PZ -0.02985 0.06703 0.14506 0.00000 0.00000
10 6D 0 0.00155 -0.00289 -0.00803 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.01640 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01600
13 6D+2 -0.00052 -0.00015 0.00153 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.02812 0.05791 0.00381 0.00000 0.14783
16 2S 0.00166 -0.00252 -0.01745 0.00000 0.05440
17 3PX 0.00000 0.00000 0.00000 0.01411 0.00000
18 3PY 0.00548 -0.00995 -0.00344 0.00000 -0.00642
19 3PZ -0.00499 0.00936 0.00986 0.00000 0.01084
20 3 H 1S -0.02812 0.05791 0.00381 0.00000 -0.14783
21 2S 0.00166 -0.00252 -0.01745 0.00000 -0.05440
22 3PX 0.00000 0.00000 0.00000 0.01411 0.00000
23 3PY -0.00548 0.00995 0.00344 0.00000 -0.00642
24 3PZ -0.00499 0.00936 0.00986 0.00000 -0.01084
6 7 8 9 10
6 4PZ 0.26975
7 5PX 0.00000 0.24116
8 5PY 0.00000 0.00000 0.04762
9 5PZ 0.19138 0.00000 0.00000 0.14039
10 6D 0 -0.01235 0.00000 0.00000 -0.00884 0.00057
11 6D+1 0.00000 -0.01266 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00768 0.00000 0.00000
13 6D+2 0.00385 0.00000 0.00000 0.00260 -0.00017
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.11658 0.00000 0.07099 -0.07048 0.00513
16 2S -0.03498 0.00000 0.02612 -0.02418 0.00159
17 3PX 0.00000 0.01090 0.00000 0.00000 0.00000
18 3PY 0.01359 0.00000 -0.00308 0.00773 -0.00059
19 3PZ 0.00259 0.00000 0.00521 0.00319 -0.00014
20 3 H 1S -0.11658 0.00000 -0.07099 -0.07048 0.00513
21 2S -0.03498 0.00000 -0.02612 -0.02418 0.00159
22 3PX 0.00000 0.01090 0.00000 0.00000 0.00000
23 3PY -0.01359 0.00000 -0.00308 -0.00773 0.00059
24 3PZ 0.00259 0.00000 -0.00521 0.00319 -0.00014
11 12 13 14 15
11 6D+1 0.00066
12 6D-1 0.00000 0.00124
13 6D+2 0.00000 0.00000 0.00006
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 -0.01145 -0.00202 0.00000 0.18867
16 2S 0.00000 -0.00421 -0.00052 0.00000 0.05575
17 3PX -0.00057 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00050 0.00025 0.00000 -0.01555
19 3PZ 0.00000 -0.00084 0.00000 0.00000 0.01023
20 3 H 1S 0.00000 0.01145 -0.00202 0.00000 -0.02298
21 2S 0.00000 0.00421 -0.00052 0.00000 -0.02213
22 3PX -0.00057 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00050 -0.00025 0.00000 0.00636
24 3PZ 0.00000 0.00084 0.00000 0.00000 -0.00530
16 17 18 19 20
16 2S 0.01896
17 3PX 0.00000 0.00049
18 3PY -0.00372 0.00000 0.00168
19 3PZ 0.00271 0.00000 -0.00077 0.00099
20 3 H 1S -0.02213 0.00000 -0.00636 -0.00530 0.18867
21 2S -0.00971 0.00000 -0.00034 -0.00301 0.05575
22 3PX 0.00000 0.00049 0.00000 0.00000 0.00000
23 3PY 0.00034 0.00000 -0.00128 0.00009 0.01555
24 3PZ -0.00301 0.00000 -0.00009 -0.00015 0.01023
21 22 23 24
21 2S 0.01896
22 3PX 0.00000 0.00049
23 3PY 0.00372 0.00000 0.00168
24 3PZ 0.00271 0.00000 0.00077 0.00099
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.03994
2 2S -0.08171 0.20886
3 3S -0.10394 0.21701 0.27361
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.20652
6 4PZ -0.02541 0.05176 0.16464 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09917
9 5PZ -0.02985 0.06703 0.14506 0.00000 0.00000
10 6D 0 0.00155 -0.00289 -0.00803 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01600
13 6D+2 -0.00052 -0.00015 0.00153 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.02812 0.05791 0.00381 0.00000 0.14783
16 2S 0.00166 -0.00252 -0.01745 0.00000 0.05440
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00548 -0.00995 -0.00344 0.00000 -0.00642
19 3PZ -0.00499 0.00936 0.00986 0.00000 0.01084
20 3 H 1S -0.02812 0.05791 0.00381 0.00000 -0.14783
21 2S 0.00166 -0.00252 -0.01745 0.00000 -0.05440
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -0.00548 0.00995 0.00344 0.00000 -0.00642
24 3PZ -0.00499 0.00936 0.00986 0.00000 -0.01084
6 7 8 9 10
6 4PZ 0.26975
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.04762
9 5PZ 0.19138 0.00000 0.00000 0.14039
10 6D 0 -0.01235 0.00000 0.00000 -0.00884 0.00057
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00768 0.00000 0.00000
13 6D+2 0.00385 0.00000 0.00000 0.00260 -0.00017
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.11658 0.00000 0.07099 -0.07048 0.00513
16 2S -0.03498 0.00000 0.02612 -0.02418 0.00159
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.01359 0.00000 -0.00308 0.00773 -0.00059
19 3PZ 0.00259 0.00000 0.00521 0.00319 -0.00014
20 3 H 1S -0.11658 0.00000 -0.07099 -0.07048 0.00513
21 2S -0.03498 0.00000 -0.02612 -0.02418 0.00159
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -0.01359 0.00000 -0.00308 -0.00773 0.00059
24 3PZ 0.00259 0.00000 -0.00521 0.00319 -0.00014
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00124
13 6D+2 0.00000 0.00000 0.00006
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 -0.01145 -0.00202 0.00000 0.18867
16 2S 0.00000 -0.00421 -0.00052 0.00000 0.05575
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00050 0.00025 0.00000 -0.01555
19 3PZ 0.00000 -0.00084 0.00000 0.00000 0.01023
20 3 H 1S 0.00000 0.01145 -0.00202 0.00000 -0.02298
21 2S 0.00000 0.00421 -0.00052 0.00000 -0.02213
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00050 -0.00025 0.00000 0.00636
24 3PZ 0.00000 0.00084 0.00000 0.00000 -0.00530
16 17 18 19 20
16 2S 0.01896
17 3PX 0.00000 0.00000
18 3PY -0.00372 0.00000 0.00168
19 3PZ 0.00271 0.00000 -0.00077 0.00099
20 3 H 1S -0.02213 0.00000 -0.00636 -0.00530 0.18867
21 2S -0.00971 0.00000 -0.00034 -0.00301 0.05575
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00034 0.00000 -0.00128 0.00009 0.01555
24 3PZ -0.00301 0.00000 -0.00009 -0.00015 0.01023
21 22 23 24
21 2S 0.01896
22 3PX 0.00000 0.00000
23 3PY 0.00372 0.00000 0.00168
24 3PZ 0.00271 0.00000 0.00077 0.00099
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.07988
2 2S -0.03537 0.41772
3 3S -0.03778 0.34515 0.54721
4 4PX 0.00000 0.00000 0.00000 0.40431
5 4PY 0.00000 0.00000 0.00000 0.00000 0.41304
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.16305 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10356
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00276 0.03572 0.00363 0.00000 0.07361
16 2S 0.00025 -0.00204 -0.02412 0.00000 0.01217
17 3PX 0.00000 0.00000 0.00000 0.00279 0.00000
18 3PY -0.00084 0.00658 0.00171 0.00000 0.00213
19 3PZ -0.00062 0.00502 0.00398 0.00000 0.00640
20 3 H 1S -0.00276 0.03572 0.00363 0.00000 0.07361
21 2S 0.00025 -0.00204 -0.02412 0.00000 0.01217
22 3PX 0.00000 0.00000 0.00000 0.00279 0.00000
23 3PY -0.00084 0.00658 0.00171 0.00000 0.00213
24 3PZ -0.00062 0.00502 0.00398 0.00000 0.00640
6 7 8 9 10
6 4PZ 0.53949
7 5PX 0.00000 0.24116
8 5PY 0.00000 0.00000 0.09524
9 5PZ 0.19986 0.00000 0.00000 0.28078
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00113
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.04708 0.00000 0.06701 0.05395 0.00030
16 2S 0.00634 0.00000 0.01848 0.01387 0.00001
17 3PX 0.00000 0.00376 0.00000 0.00000 0.00000
18 3PY 0.00802 0.00000 -0.00049 0.00333 0.00026
19 3PZ -0.00022 0.00000 0.00224 0.00109 0.00007
20 3 H 1S 0.04708 0.00000 0.06701 0.05395 0.00030
21 2S 0.00634 0.00000 0.01848 0.01387 0.00001
22 3PX 0.00000 0.00376 0.00000 0.00000 0.00000
23 3PY 0.00802 0.00000 -0.00049 0.00333 0.00026
24 3PZ -0.00022 0.00000 0.00224 0.00109 0.00007
11 12 13 14 15
11 6D+1 0.00066
12 6D-1 0.00000 0.00248
13 6D+2 0.00000 0.00000 0.00012
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00605 0.00066 0.00000 0.37734
16 2S 0.00000 0.00032 0.00002 0.00000 0.07636
17 3PX 0.00014 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00018 -0.00002 0.00000 0.00000
19 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000
20 3 H 1S 0.00000 0.00605 0.00066 0.00000 -0.00441
21 2S 0.00000 0.00032 0.00002 0.00000 -0.01237
22 3PX 0.00014 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00018 -0.00002 0.00000 0.00162
24 3PZ 0.00000 0.00008 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.03791
17 3PX 0.00000 0.00049
18 3PY 0.00000 0.00000 0.00336
19 3PZ 0.00000 0.00000 0.00000 0.00198
20 3 H 1S -0.01237 0.00000 0.00162 0.00000 0.37734
21 2S -0.01110 0.00000 0.00011 0.00000 0.07636
22 3PX 0.00000 0.00002 0.00000 0.00000 0.00000
23 3PY 0.00011 0.00000 0.00052 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
21 22 23 24
21 2S 0.03791
22 3PX 0.00000 0.00049
23 3PY 0.00000 0.00000 0.00336
24 3PZ 0.00000 0.00000 0.00000 0.00198
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.99880 0.99940 0.99940 0.00000
2 2S 0.81809 0.40904 0.40904 0.00000
3 3S 0.82499 0.41249 0.41249 0.00000
4 4PX 0.57294 0.57294 0.00000 0.57294
5 4PY 0.70523 0.35261 0.35261 0.00000
6 4PZ 0.86181 0.43091 0.43091 0.00000
7 5PX 0.41172 0.41172 0.00000 0.41172
8 5PY 0.37328 0.18664 0.18664 0.00000
9 5PZ 0.62512 0.31256 0.31256 0.00000
10 6D 0 0.00242 0.00121 0.00121 0.00000
11 6D+1 0.00094 0.00094 0.00000 0.00094
12 6D-1 0.01575 0.00787 0.00787 0.00000
13 6D+2 0.00145 0.00072 0.00072 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.72381 0.36190 0.36190 0.00000
16 2S 0.11622 0.05811 0.05811 0.00000
17 3PX 0.00720 0.00720 0.00000 0.00720
18 3PY 0.02649 0.01325 0.01325 0.00000
19 3PZ 0.02002 0.01001 0.01001 0.00000
20 3 H 1S 0.72381 0.36190 0.36190 0.00000
21 2S 0.11622 0.05811 0.05811 0.00000
22 3PX 0.00720 0.00720 0.00000 0.00720
23 3PY 0.02649 0.01325 0.01325 0.00000
24 3PZ 0.02002 0.01001 0.01001 0.00000
Condensed to atoms (all electrons):
1 2 3
1 N 6.500166 0.356181 0.356181
2 H 0.356181 0.573817 -0.036261
3 H 0.356181 -0.036261 0.573817
Atomic-Atomic Spin Densities.
1 2 3
1 N 0.972227 0.006688 0.006688
2 H 0.006688 0.000493 0.000018
3 H 0.006688 0.000018 0.000493
Mulliken charges and spin densities:
1 2
1 N -0.212528 0.985603
2 H 0.106264 0.007198
3 H 0.106264 0.007198
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 21.3860
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.9591 Tot= 1.9591
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.7976 YY= -5.4455 ZZ= -7.2057
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.3146 YY= 1.0374 ZZ= -0.7228
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8124 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3683 XZZ= 0.0000 YZZ= 0.0000
YYZ= -1.2526 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.3442 YYYY= -8.9054 ZZZZ= -9.1991 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.6365 XXZZ= -2.4641 YYZZ= -2.6205
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.514065668132D+00 E-N=-1.456106428991D+02 KE= 5.548425616819D+01
Symmetry A1 KE= 5.117776056233D+01
Symmetry A2 KE= 1.348546380849D-35
Symmetry B1 KE= 1.732992053841D+00
Symmetry B2 KE= 2.573503552015D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -15.590582 22.135810
2 (A1)--O -1.145706 1.833581
3 (B2)--O -0.631543 1.286752
4 (A1)--O -0.497826 1.619489
5 (B1)--O -0.495402 1.732992
6 (A1)--V 0.182073 0.694570
7 (B2)--V 0.256439 0.711683
8 (B2)--V 0.712063 1.533494
9 (A1)--V 0.815027 2.060692
10 (B1)--V 0.920123 2.731171
11 (A1)--V 0.966535 2.512474
12 (B2)--V 1.061157 2.554968
13 (A1)--V 1.285760 2.296537
14 (A2)--V 1.384793 1.922250
15 (A1)--V 1.439226 2.290875
16 (B1)--V 1.527904 2.081269
17 (B2)--V 1.853861 2.247774
18 (A1)--V 2.201566 3.365028
19 (B2)--V 2.242109 3.396441
20 (B1)--V 2.447079 3.158598
21 (A2)--V 2.469507 3.211294
22 (A1)--V 2.744161 3.491977
23 (A1)--V 2.994347 4.601321
24 (B2)--V 3.300364 4.801841
Total kinetic energy from orbitals= 5.721724822203D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 2.129220 -1.064143 -1.065076
2 Atom -0.012833 0.029736 -0.016904
3 Atom -0.012833 0.029736 -0.016904
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.094774
3 Atom 0.000000 0.000000 0.094774
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.0651 -41.078 -14.658 -13.702 0.0000 0.0000 1.0000
1 N(14) Bbb -1.0641 -41.042 -14.645 -13.690 0.0000 1.0000 0.0000
Bcc 2.1292 82.119 29.302 27.392 1.0000 0.0000 0.0000
Baa -0.0912 -48.652 -17.360 -16.229 0.0000 0.6169 0.7871
2 H(1) Bbb -0.0128 -6.847 -2.443 -2.284 1.0000 0.0000 0.0000
Bcc 0.1040 55.499 19.803 18.512 0.0000 0.7871 -0.6169
Baa -0.0912 -48.652 -17.360 -16.229 0.0000 -0.6169 0.7871
3 H(1) Bbb -0.0128 -6.847 -2.443 -2.284 1.0000 0.0000 0.0000
Bcc 0.1040 55.499 19.803 18.512 0.0000 0.7871 0.6169
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:02:08 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H2N1(2)\LOOS\26-Mar-2019
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\N\H,1,1.03128471\H,
1,1.03128471,2,101.91770685\\Version=ES64L-G09RevD.01\State=2-B1\HF=-5
5.5626037\MP2=-55.7108275\MP3=-55.7274183\PUHF=-55.5626037\PMP2-0=-55.
7108275\MP4SDQ=-55.7294919\CCSD=-55.7301824\CCSD(T)=-55.7328697\RMSD=6
.406e-09\PG=C02V [C2(N1),SGV(H2)]\\@
ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL.
MARTIN FARQUHAR TUPPER
Job cpu time: 0 days 0 hours 0 minutes 6.7 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:02:08 2019.
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