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

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aug
2019-04-05 09:54:06 +02:00
Entering Gaussian System, Link 0=g09
Input=NH.inp
Output=NH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-109228.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 109229.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
N
H 1 RNH
Variables:
RNH 1.04473
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 14 1
AtmWgt= 14.0030740 1.0078250
NucSpn= 2 1
AtZEff= 0.0000000 0.0000000
NQMom= 2.0440000 0.0000000
NMagM= 0.4037610 2.7928460
AtZNuc= 7.0000000 1.0000000
Leave Link 101 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.044733
---------------------------------------------------------------------
Stoichiometry HN(3)
Framework group C*V[C*(HN)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.130592
2 1 0 0.000000 0.000000 -0.914141
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 492.4985012 492.4985012
Leave Link 202 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-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 0.246782359255
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 0.246782359255
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 0.246782359255
0.2248000000D+00 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.246782359255
0.6124000000D-01 0.1000000000D+01
Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.246782359255
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.246782359255
0.2185000000D+00 0.1000000000D+01
Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.246782359255
0.5611000000D-01 0.1000000000D+01
Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.246782359255
0.8170000000D+00 0.1000000000D+01
Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.246782359255
0.2300000000D+00 0.1000000000D+01
Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 0.000000000000 -1.727476514787
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 0.000000000000 -1.727476514787
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 0.000000000000 -1.727476514787
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 0.000000000000 -1.727476514787
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 0.000000000000 -1.727476514787
0.1410000000D+00 0.1000000000D+01
There are 18 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
There are 16 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 7 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
32 basis functions, 54 primitive gaussians, 34 cartesian basis functions
5 alpha electrons 3 beta electrons
nuclear repulsion energy 3.5456343097 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 32 RedAO= T EigKep= 6.42D-03 NBF= 16 2 7 7
NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 7 7
Leave Link 302 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 3.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -54.8430490616604
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI)
(PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
The electronic state of the initial guess is 3-SG.
Leave Link 401 at Thu Apr 4 19:14:14 2019, MaxMem= 13421772800 cpu: 3.5
(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=997226.
IVT= 23142 IEndB= 23142 NGot= 13421772800 MDV= 13421670617
LenX= 13421670617 LenY= 13421669020
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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -54.9558444106383
DIIS: error= 3.07D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -54.9558444106383 IErMin= 1 ErrMin= 3.07D-02
ErrMax= 3.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-02 BMatP= 1.93D-02
IDIUse=3 WtCom= 6.93D-01 WtEn= 3.07D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.191 Goal= None Shift= 0.000
GapD= 0.191 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=4.41D-03 MaxDP=4.40D-02 OVMax= 7.49D-02
Cycle 2 Pass 1 IDiag 1:
E= -54.9587267017571 Delta-E= -0.002882291119 Rises=F Damp=T
DIIS: error= 1.61D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -54.9587267017571 IErMin= 2 ErrMin= 1.61D-02
ErrMax= 1.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 1.93D-02
IDIUse=3 WtCom= 8.39D-01 WtEn= 1.61D-01
Coeff-Com: -0.600D+00 0.160D+01
Coeff-En: 0.180D-01 0.982D+00
Coeff: -0.501D+00 0.150D+01
Gap= 0.147 Goal= None Shift= 0.000
RMSDP=3.79D-03 MaxDP=5.83D-02 DE=-2.88D-03 OVMax= 1.09D-01
Cycle 3 Pass 1 IDiag 1:
E= -54.9564511402587 Delta-E= 0.002275561498 Rises=F Damp=F
DIIS: error= 1.76D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -54.9587267017571 IErMin= 2 ErrMin= 1.61D-02
ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-03 BMatP= 5.33D-03
IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01
Coeff-Com: -0.557D+00 0.105D+01 0.508D+00
Coeff-En: 0.000D+00 0.618D+00 0.382D+00
Coeff: -0.459D+00 0.974D+00 0.486D+00
Gap= 0.162 Goal= None Shift= 0.000
RMSDP=2.65D-03 MaxDP=4.36D-02 DE= 2.28D-03 OVMax= 6.06D-02
Cycle 4 Pass 1 IDiag 1:
E= -54.9636237430558 Delta-E= -0.007172602797 Rises=F Damp=F
DIIS: error= 4.79D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -54.9636237430558 IErMin= 4 ErrMin= 4.79D-03
ErrMax= 4.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-04 BMatP= 4.55D-03
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.79D-02
Coeff-Com: -0.314D+00 0.573D+00 0.122D+00 0.619D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.299D+00 0.546D+00 0.116D+00 0.637D+00
Gap= 0.158 Goal= None Shift= 0.000
RMSDP=5.65D-04 MaxDP=7.92D-03 DE=-7.17D-03 OVMax= 1.20D-02
Cycle 5 Pass 1 IDiag 1:
E= -54.9641835627829 Delta-E= -0.000559819727 Rises=F Damp=F
DIIS: error= 3.08D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -54.9641835627829 IErMin= 5 ErrMin= 3.08D-03
ErrMax= 3.08D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 3.89D-04
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.08D-02
Coeff-Com: 0.392D-01-0.735D-01-0.124D+00-0.833D+00 0.199D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.380D-01-0.712D-01-0.121D+00-0.807D+00 0.196D+01
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=8.42D-04 MaxDP=1.22D-02 DE=-5.60D-04 OVMax= 1.95D-02
Cycle 6 Pass 1 IDiag 1:
E= -54.9644623042836 Delta-E= -0.000278741501 Rises=F Damp=F
DIIS: error= 4.45D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -54.9644623042836 IErMin= 6 ErrMin= 4.45D-04
ErrMax= 4.45D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-06 BMatP= 1.29D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.45D-03
Coeff-Com: 0.369D-01-0.696D-01 0.164D-01 0.141D+00-0.312D+00 0.119D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.367D-01-0.693D-01 0.164D-01 0.140D+00-0.310D+00 0.119D+01
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=7.70D-05 MaxDP=1.11D-03 DE=-2.79D-04 OVMax= 9.54D-04
Cycle 7 Pass 1 IDiag 1:
E= -54.9644679150611 Delta-E= -0.000005610778 Rises=F Damp=F
DIIS: error= 3.24D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -54.9644679150611 IErMin= 7 ErrMin= 3.24D-04
ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 5.47D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03
Coeff-Com: 0.110D-01-0.211D-01 0.492D-02 0.544D-01-0.512D-01 0.120D+00
Coeff-Com: 0.882D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.110D-01-0.211D-01 0.491D-02 0.543D-01-0.510D-01 0.120D+00
Coeff: 0.882D+00
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=6.31D-05 MaxDP=1.03D-03 DE=-5.61D-06 OVMax= 1.40D-03
Cycle 8 Pass 1 IDiag 1:
E= -54.9644713128739 Delta-E= -0.000003397813 Rises=F Damp=F
DIIS: error= 1.00D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -54.9644713128739 IErMin= 8 ErrMin= 1.00D-04
ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-07 BMatP= 1.85D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03
Coeff-Com: -0.132D-02 0.248D-02-0.352D-02-0.221D-01 0.620D-01-0.141D+00
Coeff-Com: -0.182D+00 0.129D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.132D-02 0.248D-02-0.352D-02-0.221D-01 0.620D-01-0.141D+00
Coeff: -0.182D+00 0.129D+01
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=2.64D-05 MaxDP=3.83D-04 DE=-3.40D-06 OVMax= 6.04D-04
Cycle 9 Pass 1 IDiag 1:
E= -54.9644716103125 Delta-E= -0.000000297439 Rises=F Damp=F
DIIS: error= 1.07D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -54.9644716103125 IErMin= 9 ErrMin= 1.07D-05
ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-09 BMatP= 1.53D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.632D-04 0.131D-03 0.650D-04 0.204D-02-0.817D-02 0.172D-01
Coeff-Com: -0.284D-01-0.235D-01 0.104D+01
Coeff: -0.632D-04 0.131D-03 0.650D-04 0.204D-02-0.817D-02 0.172D-01
Coeff: -0.284D-01-0.235D-01 0.104D+01
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=2.14D-06 MaxDP=2.78D-05 DE=-2.97D-07 OVMax= 4.90D-05
Cycle 10 Pass 1 IDiag 1:
E= -54.9644716131439 Delta-E= -0.000000002831 Rises=F Damp=F
DIIS: error= 6.66D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -54.9644716131439 IErMin=10 ErrMin= 6.66D-07
ErrMax= 6.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-12 BMatP= 1.54D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.234D-05 0.555D-05-0.514D-04-0.661D-03 0.172D-02-0.314D-02
Coeff-Com: 0.354D-02 0.253D-02-0.183D+00 0.118D+01
Coeff: -0.234D-05 0.555D-05-0.514D-04-0.661D-03 0.172D-02-0.314D-02
Coeff: 0.354D-02 0.253D-02-0.183D+00 0.118D+01
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=2.07D-07 MaxDP=3.01D-06 DE=-2.83D-09 OVMax= 4.22D-06
Cycle 11 Pass 1 IDiag 1:
E= -54.9644716131616 Delta-E= -0.000000000018 Rises=F Damp=F
DIIS: error= 3.60D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -54.9644716131616 IErMin=11 ErrMin= 3.60D-08
ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-14 BMatP= 8.34D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.370D-05-0.796D-05 0.116D-04 0.583D-04-0.229D-04-0.214D-04
Coeff-Com: 0.830D-03-0.104D-02-0.217D-01-0.749D-01 0.110D+01
Coeff: 0.370D-05-0.796D-05 0.116D-04 0.583D-04-0.229D-04-0.214D-04
Coeff: 0.830D-03-0.104D-02-0.217D-01-0.749D-01 0.110D+01
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=1.64D-08 MaxDP=1.36D-07 DE=-1.77D-11 OVMax= 2.44D-07
Cycle 12 Pass 1 IDiag 1:
E= -54.9644716131617 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.80D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -54.9644716131617 IErMin=12 ErrMin= 2.80D-08
ErrMax= 2.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 5.71D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.802D-06-0.142D-05 0.396D-06 0.142D-04-0.538D-04 0.121D-03
Coeff-Com: -0.169D-03-0.202D-03 0.108D-01-0.423D-01-0.880D-01 0.112D+01
Coeff: 0.802D-06-0.142D-05 0.396D-06 0.142D-04-0.538D-04 0.121D-03
Coeff: -0.169D-03-0.202D-03 0.108D-01-0.423D-01-0.880D-01 0.112D+01
Gap= 0.156 Goal= None Shift= 0.000
RMSDP=4.33D-09 MaxDP=4.10D-08 DE=-1.28D-13 OVMax= 8.95D-08
SCF Done: E(ROHF) = -54.9644716132 A.U. after 12 cycles
NFock= 12 Conv=0.43D-08 -V/T= 2.0016
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 5.487454106446D+01 PE=-1.363932754528D+02 EE= 2.300862846554D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Thu Apr 4 19:14:14 2019, MaxMem= 13421772800 cpu: 9.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 2.97D-02 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 9.07D-05
Largest core mixing into a valence orbital is 2.33D-05
Largest valence mixing into a core orbital is 1.48D-04
Largest core mixing into a valence orbital is 6.36D-05
Range of M.O.s used for correlation: 2 32
NBasis= 32 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 31 NOA= 4 NOB= 2 NVA= 27 NVB= 29
Singles contribution to E2= -0.4395077383D-02
Leave Link 801 at Thu Apr 4 19:14:14 2019, MaxMem= 13421772800 cpu: 4.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 13421588236
LASXX= 13853 LTotXX= 13853 LenRXX= 13853
LTotAB= 15942 MaxLAS= 73780 LenRXY= 73780
NonZer= 79360 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 808529
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 2 LenV= 13421588236
LASXX= 7618 LTotXX= 7618 LenRXX= 36890
LTotAB= 6712 MaxLAS= 36890 LenRXY= 6712
NonZer= 39680 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 764498
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.7532811177D-02 E2= -0.2408230177D-01
alpha-beta T2 = 0.2686562914D-01 E2= -0.8647303996D-01
beta-beta T2 = 0.9637167976D-03 E2= -0.3039000308D-02
ANorm= 0.1018749612D+01
E2 = -0.1179894194D+00 EUMP2 = -0.55082461032589D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.54964471613D+02 E(PMP2)= -0.55082461033D+02
Leave Link 804 at Thu Apr 4 19:14:14 2019, MaxMem= 13421772800 cpu: 3.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=963130.
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= 528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.19697550D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.4868819D-02 conv= 1.00D-05.
RLE energy= -0.1159671822
E3= -0.17650224D-01 EROMP3= -0.55100111257D+02
E4(SDQ)= -0.23922013D-02 ROMP4(SDQ)= -0.55102503458D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.11592890 E(Corr)= -55.080400514
NORM(A)= 0.10179758D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.1961731D-01 conv= 1.00D-05.
RLE energy= -0.1188492071
DE(Corr)= -0.13324868 E(CORR)= -55.097720290 Delta=-1.73D-02
NORM(A)= 0.10189465D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.0555585D-01 conv= 1.00D-05.
RLE energy= -0.1241873241
DE(Corr)= -0.13385827 E(CORR)= -55.098329886 Delta=-6.10D-04
NORM(A)= 0.10210636D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.7457138D-02 conv= 1.00D-05.
RLE energy= -0.1614020187
DE(Corr)= -0.13514725 E(CORR)= -55.099618867 Delta=-1.29D-03
NORM(A)= 0.10426766D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2214053D-01 conv= 1.00D-05.
RLE energy= -0.1406214937
DE(Corr)= -0.14378835 E(CORR)= -55.108259959 Delta=-8.64D-03
NORM(A)= 0.10292006D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.0509304D-02 conv= 1.00D-05.
RLE energy= -0.1386473892
DE(Corr)= -0.13906559 E(CORR)= -55.103537202 Delta= 4.72D-03
NORM(A)= 0.10281701D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.6252403D-04 conv= 1.00D-05.
RLE energy= -0.1386324333
DE(Corr)= -0.13863380 E(CORR)= -55.103105416 Delta= 4.32D-04
NORM(A)= 0.10281641D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.6433916D-04 conv= 1.00D-05.
RLE energy= -0.1386247298
DE(Corr)= -0.13863053 E(CORR)= -55.103102140 Delta= 3.28D-06
NORM(A)= 0.10281566D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.0605876D-04 conv= 1.00D-05.
RLE energy= -0.1386283056
DE(Corr)= -0.13862729 E(CORR)= -55.103098902 Delta= 3.24D-06
NORM(A)= 0.10281587D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.9798788D-05 conv= 1.00D-05.
RLE energy= -0.1386284664
DE(Corr)= -0.13862834 E(CORR)= -55.103099955 Delta=-1.05D-06
NORM(A)= 0.10281588D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.8997507D-05 conv= 1.00D-05.
RLE energy= -0.1386286125
DE(Corr)= -0.13862848 E(CORR)= -55.103100092 Delta=-1.37D-07
NORM(A)= 0.10281593D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.5476403D-06 conv= 1.00D-05.
RLE energy= -0.1386286316
DE(Corr)= -0.13862862 E(CORR)= -55.103100234 Delta=-1.42D-07
NORM(A)= 0.10281593D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.7295600D-06 conv= 1.00D-05.
RLE energy= -0.1386286521
DE(Corr)= -0.13862864 E(CORR)= -55.103100258 Delta=-2.42D-08
NORM(A)= 0.10281593D+01
CI/CC converged in 13 iterations to DelEn=-2.42D-08 Conv= 1.00D-07 ErrA1= 2.73D-06 Conv= 1.00D-05
Largest amplitude= 3.43D-02
Time for triples= 321.47 seconds.
T4(CCSD)= -0.26276925D-02
T5(CCSD)= 0.74552519D-04
CCSD(T)= -0.55105653398D+02
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:14:34 2019, MaxMem= 13421772800 cpu: 449.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI)
(PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG)
The electronic state is 3-SG.
Alpha occ. eigenvalues -- -15.64882 -1.15907 -0.58744 -0.53745 -0.53745
Alpha virt. eigenvalues -- 0.03582 0.15527 0.15527 0.15946 0.19877
Alpha virt. eigenvalues -- 0.28721 0.37346 0.37346 0.58486 0.65421
Alpha virt. eigenvalues -- 0.65421 0.69651 0.81710 0.81710 1.09245
Alpha virt. eigenvalues -- 1.11481 1.11481 1.30274 1.85812 1.85812
Alpha virt. eigenvalues -- 2.09922 2.31886 2.40117 2.40117 2.64849
Alpha virt. eigenvalues -- 2.64849 3.25040
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.64882 -1.15907 -0.58744 -0.53745 -0.53745
1 1 N 1S 0.99763 -0.20032 -0.08483 0.00000 0.00000
2 2S 0.01590 0.44354 0.19713 0.00000 0.00000
3 3S -0.00987 0.42709 0.35033 0.00000 0.00000
4 4S -0.00286 0.00933 0.09229 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.65806
6 5PY 0.00000 0.00000 0.00000 0.65806 0.00000
7 5PZ -0.00207 -0.11433 0.48337 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.45480
9 6PY 0.00000 0.00000 0.00000 0.45480 0.00000
10 6PZ 0.00297 -0.01887 0.27192 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04548
12 7PY 0.00000 0.00000 0.00000 0.04548 0.00000
13 7PZ 0.00109 -0.00265 0.02081 0.00000 0.00000
14 8D 0 0.00058 0.01176 -0.02590 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01667
16 8D-1 0.00000 0.00000 0.00000 -0.01667 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 -0.00057 -0.01490 -0.00239 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.02344
21 9D-1 0.00000 0.00000 0.00000 -0.02344 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 2 H 1S 0.00028 0.27520 -0.34487 0.00000 0.00000
25 2S 0.00754 0.01425 -0.15400 0.00000 0.00000
26 3S 0.00066 0.00319 -0.01740 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01814
28 4PY 0.00000 0.00000 0.00000 0.01814 0.00000
29 4PZ -0.00084 0.04014 -0.02469 0.00000 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00019
31 5PY 0.00000 0.00000 0.00000 0.00019 0.00000
32 5PZ 0.00311 -0.00940 -0.00151 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.03582 0.15527 0.15527 0.15946 0.19877
1 1 N 1S 0.02588 0.02042 0.00000 0.00000 0.06297
2 2S -0.05326 0.02456 0.00000 0.00000 -0.18660
3 3S -0.26598 -0.54123 0.00000 0.00000 0.09609
4 4S -1.56788 -1.68505 0.00000 0.00000 4.27437
5 5PX 0.00000 0.00000 0.00000 -0.15334 0.00000
6 5PY 0.00000 0.00000 -0.15334 0.00000 0.00000
7 5PZ 0.05501 -0.14837 0.00000 0.00000 0.11021
8 6PX 0.00000 0.00000 0.00000 -0.30537 0.00000
9 6PY 0.00000 0.00000 -0.30537 0.00000 0.00000
10 6PZ 0.19298 -0.01720 0.00000 0.00000 -0.46918
11 7PX 0.00000 0.00000 0.00000 1.25852 0.00000
12 7PY 0.00000 0.00000 1.25852 0.00000 0.00000
13 7PZ 0.43855 1.80853 0.00000 0.00000 -0.83946
14 8D 0 -0.00093 0.01972 0.00000 0.00000 0.00871
15 8D+1 0.00000 0.00000 0.00000 0.01849 0.00000
16 8D-1 0.00000 0.00000 0.01849 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 -0.03241 -0.10918 0.00000 0.00000 0.08793
20 9D+1 0.00000 0.00000 0.00000 -0.08107 0.00000
21 9D-1 0.00000 0.00000 -0.08107 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 2 H 1S 0.01286 0.06912 0.00000 0.00000 -0.00555
25 2S 0.68468 1.61583 0.00000 0.00000 -2.03905
26 3S 1.96070 0.93878 0.00000 0.00000 -2.13276
27 4PX 0.00000 0.00000 0.00000 0.00841 0.00000
28 4PY 0.00000 0.00000 0.00841 0.00000 0.00000
29 4PZ -0.00510 0.02643 0.00000 0.00000 -0.04323
30 5PX 0.00000 0.00000 0.00000 -0.24874 0.00000
31 5PY 0.00000 0.00000 -0.24874 0.00000 0.00000
32 5PZ 0.20759 0.29775 0.00000 0.00000 -0.97508
11 12 13 14 15
V V V V V
Eigenvalues -- 0.28721 0.37346 0.37346 0.58486 0.65421
1 1 N 1S -0.00503 0.00000 0.00000 0.10814 0.00000
2 2S 0.03085 0.00000 0.00000 0.03355 0.00000
3 3S -0.13605 0.00000 0.00000 -3.90934 0.00000
4 4S 2.53414 0.00000 0.00000 -4.94479 0.00000
5 5PX 0.00000 0.00000 -0.09507 0.00000 0.00000
6 5PY 0.00000 -0.09507 0.00000 0.00000 0.00000
7 5PZ -0.24081 0.00000 0.00000 0.22097 0.00000
8 6PX 0.00000 0.00000 -0.59365 0.00000 0.00000
9 6PY 0.00000 -0.59365 0.00000 0.00000 0.00000
10 6PZ -0.63834 0.00000 0.00000 1.64443 0.00000
11 7PX 0.00000 0.00000 -0.61010 0.00000 0.00000
12 7PY 0.00000 -0.61010 0.00000 0.00000 0.00000
13 7PZ -1.16813 0.00000 0.00000 1.41679 0.00000
14 8D 0 -0.00936 0.00000 0.00000 -0.02624 0.00000
15 8D+1 0.00000 0.00000 -0.04033 0.00000 0.00000
16 8D-1 0.00000 -0.04033 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 -0.03320
19 9D 0 0.09475 0.00000 0.00000 -0.15448 0.00000
20 9D+1 0.00000 0.00000 0.16558 0.00000 0.00000
21 9D-1 0.00000 0.16558 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 1.01675
24 2 H 1S -0.18507 0.00000 0.00000 0.10921 0.00000
25 2S -2.48947 0.00000 0.00000 7.14547 0.00000
26 3S -0.55960 0.00000 0.00000 1.49592 0.00000
27 4PX 0.00000 0.00000 -0.00655 0.00000 0.00000
28 4PY 0.00000 -0.00655 0.00000 0.00000 0.00000
29 4PZ -0.03229 0.00000 0.00000 0.03279 0.00000
30 5PX 0.00000 0.00000 1.64625 0.00000 0.00000
31 5PY 0.00000 1.64625 0.00000 0.00000 0.00000
32 5PZ 0.52888 0.00000 0.00000 3.23633 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.65421 0.69651 0.81710 0.81710 1.09245
1 1 N 1S 0.00000 -0.01900 0.00000 0.00000 0.02722
2 2S 0.00000 0.13241 0.00000 0.00000 0.00081
3 3S 0.00000 -0.03565 0.00000 0.00000 -1.73034
4 4S 0.00000 -1.79037 0.00000 0.00000 -2.15667
5 5PX 0.00000 0.00000 -0.18698 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.18698 0.00000
7 5PZ 0.00000 -0.12411 0.00000 0.00000 -0.75458
8 6PX 0.00000 0.00000 -0.20166 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.20166 0.00000
10 6PZ 0.00000 0.15458 0.00000 0.00000 1.63231
11 7PX 0.00000 0.00000 -0.60284 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 -0.60284 0.00000
13 7PZ 0.00000 1.14549 0.00000 0.00000 0.39393
14 8D 0 0.00000 -0.03454 0.00000 0.00000 -0.17068
15 8D+1 0.00000 0.00000 -0.02778 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.02778 0.00000
17 8D+2 -0.03320 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 -1.00154 0.00000 0.00000 0.47594
20 9D+1 0.00000 0.00000 1.37238 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 1.37238 0.00000
22 9D+2 1.01675 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 -0.47516 0.00000 0.00000 -0.61077
25 2S 0.00000 2.38963 0.00000 0.00000 3.77459
26 3S 0.00000 0.33891 0.00000 0.00000 0.43041
27 4PX 0.00000 0.00000 -0.00671 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 -0.00671 0.00000
29 4PZ 0.00000 0.11658 0.00000 0.00000 0.43294
30 5PX 0.00000 0.00000 1.26123 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 1.26123 0.00000
32 5PZ 0.00000 -0.48957 0.00000 0.00000 1.21090
21 22 23 24 25
V V V V V
Eigenvalues -- 1.11481 1.11481 1.30274 1.85812 1.85812
1 1 N 1S 0.00000 0.00000 0.04283 0.00000 0.00000
2 2S 0.00000 0.00000 -1.00333 0.00000 0.00000
3 3S 0.00000 0.00000 1.43311 0.00000 0.00000
4 4S 0.00000 0.00000 -1.15558 0.00000 0.00000
5 5PX -0.99387 0.00000 0.00000 0.00000 -0.04753
6 5PY 0.00000 -0.99387 0.00000 -0.04753 0.00000
7 5PZ 0.00000 0.00000 -0.44815 0.00000 0.00000
8 6PX 1.64560 0.00000 0.00000 0.00000 -0.39085
9 6PY 0.00000 1.64560 0.00000 -0.39085 0.00000
10 6PZ 0.00000 0.00000 1.26482 0.00000 0.00000
11 7PX -0.18838 0.00000 0.00000 0.00000 0.07276
12 7PY 0.00000 -0.18838 0.00000 0.07276 0.00000
13 7PZ 0.00000 0.00000 0.04667 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.12435 0.00000 0.00000
15 8D+1 -0.00797 0.00000 0.00000 0.00000 -0.24845
16 8D-1 0.00000 -0.00797 0.00000 -0.24845 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 -1.00224 0.00000 0.00000
20 9D+1 -0.50587 0.00000 0.00000 0.00000 0.68514
21 9D-1 0.00000 -0.50587 0.00000 0.68514 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 2 H 1S 0.00000 0.00000 1.21813 0.00000 0.00000
25 2S 0.00000 0.00000 -0.12472 0.00000 0.00000
26 3S 0.00000 0.00000 0.40500 0.00000 0.00000
27 4PX -0.04400 0.00000 0.00000 0.00000 1.17420
28 4PY 0.00000 -0.04400 0.00000 1.17420 0.00000
29 4PZ 0.00000 0.00000 -0.15194 0.00000 0.00000
30 5PX -0.78354 0.00000 0.00000 0.00000 -0.04127
31 5PY 0.00000 -0.78354 0.00000 -0.04127 0.00000
32 5PZ 0.00000 0.00000 -0.44877 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 2.09922 2.31886 2.40117 2.40117 2.64849
1 1 N 1S 0.09777 -0.00705 0.00000 0.00000 0.00000
2 2S 1.85070 -1.08301 0.00000 0.00000 0.00000
3 3S -6.11762 1.81401 0.00000 0.00000 0.00000
4 4S -3.24763 0.51963 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.07382
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.21889 0.70579 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.16128
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 3.06796 -0.67901 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.24217
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 1.12676 0.01314 0.00000 0.00000 0.00000
14 8D 0 0.40370 0.34379 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.21344
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 1.16749 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 1.16749 0.00000
19 9D 0 -1.22761 -0.17445 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.67882
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.57477 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 -0.57477 0.00000
24 2 H 1S 1.51385 -0.01922 0.00000 0.00000 0.00000
25 2S 6.43677 -1.22734 0.00000 0.00000 0.00000
26 3S 0.75801 -0.20657 0.00000 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.50046
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.37422 1.02810 0.00000 0.00000 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 -0.61448
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 2.09635 -1.07962 0.00000 0.00000 0.00000
31 32
V V
Eigenvalues -- 2.64849 3.25040
1 1 N 1S 0.00000 -0.09473
2 2S 0.00000 -0.43716
3 3S 0.00000 3.78177
4 4S 0.00000 1.35833
5 5PX 0.00000 0.00000
6 5PY -0.07382 0.00000
7 5PZ 0.00000 -0.54920
8 6PX 0.00000 0.00000
9 6PY 0.16128 0.00000
10 6PZ 0.00000 -2.13933
11 7PX 0.00000 0.00000
12 7PY 0.24217 0.00000
13 7PZ 0.00000 -0.32044
14 8D 0 0.00000 1.37172
15 8D+1 0.00000 0.00000
16 8D-1 1.21344 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000
19 9D 0 0.00000 0.15393
20 9D+1 0.00000 0.00000
21 9D-1 -0.67882 0.00000
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000
24 2 H 1S 0.00000 -2.05503
25 2S 0.00000 -3.16198
26 3S 0.00000 -0.25697
27 4PX 0.00000 0.00000
28 4PY 0.50046 0.00000
29 4PZ 0.00000 -1.41428
30 5PX 0.00000 0.00000
31 5PY -0.61448 0.00000
32 5PZ 0.00000 -1.11483
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.04259
2 2S -0.08971 0.23584
3 3S -0.12512 0.25833 0.30524
4 4S -0.01256 0.02228 0.03634 0.00861
5 5PX 0.00000 0.00000 0.00000 0.00000 0.43305
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.02017 0.04455 0.12054 0.04355 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.29928
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.01632 0.04528 0.08717 0.02491 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.02993
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ -0.00015 0.00294 0.00615 0.00189 0.00000
14 8D 0 0.00042 0.00012 -0.00405 -0.00228 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.01097
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 0.00262 -0.00709 -0.00720 -0.00036 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.01542
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 2 H 1S -0.02559 0.05408 -0.00329 -0.02926 0.00000
25 2S 0.01773 -0.02392 -0.04794 -0.01410 0.00000
26 3S 0.00149 -0.00200 -0.00474 -0.00158 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01193
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ -0.00679 0.01292 0.00850 -0.00190 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00013
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00511 -0.00442 -0.00458 -0.00024 0.00000
6 7 8 9 10
6 5PY 0.43305
7 5PZ 0.00000 0.24673
8 6PX 0.00000 0.00000 0.20684
9 6PY 0.29928 0.00000 0.00000 0.20684
10 6PZ 0.00000 0.13359 0.00000 0.00000 0.07431
11 7PX 0.00000 0.00000 0.02068 0.00000 0.00000
12 7PY 0.02993 0.00000 0.00000 0.02068 0.00000
13 7PZ 0.00000 0.01036 0.00000 0.00000 0.00571
14 8D 0 0.00000 -0.01386 0.00000 0.00000 -0.00726
15 8D+1 0.00000 0.00000 -0.00758 0.00000 0.00000
16 8D-1 -0.01097 0.00000 0.00000 -0.00758 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 0.00055 0.00000 0.00000 -0.00037
20 9D+1 0.00000 0.00000 -0.01066 0.00000 0.00000
21 9D-1 -0.01542 0.00000 0.00000 -0.01066 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 2 H 1S 0.00000 -0.19817 0.00000 0.00000 -0.09897
25 2S 0.00000 -0.07608 0.00000 0.00000 -0.04212
26 3S 0.00000 -0.00878 0.00000 0.00000 -0.00479
27 4PX 0.00000 0.00000 0.00825 0.00000 0.00000
28 4PY 0.01193 0.00000 0.00000 0.00825 0.00000
29 4PZ 0.00000 -0.01652 0.00000 0.00000 -0.00747
30 5PX 0.00000 0.00000 0.00009 0.00000 0.00000
31 5PY 0.00013 0.00000 0.00000 0.00009 0.00000
32 5PZ 0.00000 0.00034 0.00000 0.00000 -0.00023
11 12 13 14 15
11 7PX 0.00207
12 7PY 0.00000 0.00207
13 7PZ 0.00000 0.00000 0.00044
14 8D 0 0.00000 0.00000 -0.00057 0.00081
15 8D+1 -0.00076 0.00000 0.00000 0.00000 0.00028
16 8D-1 0.00000 -0.00076 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 -0.00001 -0.00011 0.00000
20 9D+1 -0.00107 0.00000 0.00000 0.00000 0.00039
21 9D-1 0.00000 -0.00107 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 2 H 1S 0.00000 0.00000 -0.00791 0.01217 0.00000
25 2S 0.00000 0.00000 -0.00323 0.00416 0.00000
26 3S 0.00000 0.00000 -0.00037 0.00049 0.00000
27 4PX 0.00082 0.00000 0.00000 0.00000 -0.00030
28 4PY 0.00000 0.00082 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 -0.00062 0.00111 0.00000
30 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.00007 0.00000
16 17 18 19 20
16 8D-1 0.00028
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 0.00023
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055
21 9D-1 0.00039 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 2 H 1S 0.00000 0.00000 0.00000 -0.00327 0.00000
25 2S 0.00000 0.00000 0.00000 0.00015 0.00000
26 3S 0.00000 0.00000 0.00000 -0.00001 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00043
28 4PY -0.00030 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 -0.00054 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00014 0.00000
21 22 23 24 25
21 9D-1 0.00055
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00000 0.00000 0.19467
25 2S 0.00000 0.00000 0.00000 0.05703 0.02397
26 3S 0.00000 0.00000 0.00000 0.00688 0.00273
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY -0.00043 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 0.01956 0.00437
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.00206 0.00012
26 27 28 29 30
26 3S 0.00031
27 4PX 0.00000 0.00033
28 4PY 0.00000 0.00000 0.00033
29 4PZ 0.00056 0.00000 0.00000 0.00222
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.00034 0.00000
31 32
31 5PY 0.00000
32 5PZ 0.00000 0.00010
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.04259
2 2S -0.08971 0.23584
3 3S -0.12512 0.25833 0.30524
4 4S -0.01256 0.02228 0.03634 0.00861
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 -0.02017 0.04455 0.12054 0.04355 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 -0.01632 0.04528 0.08717 0.02491 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 -0.00015 0.00294 0.00615 0.00189 0.00000
14 8D 0 0.00042 0.00012 -0.00405 -0.00228 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 0.00262 -0.00709 -0.00720 -0.00036 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 2 H 1S -0.02559 0.05408 -0.00329 -0.02926 0.00000
25 2S 0.01773 -0.02392 -0.04794 -0.01410 0.00000
26 3S 0.00149 -0.00200 -0.00474 -0.00158 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ -0.00679 0.01292 0.00850 -0.00190 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00511 -0.00442 -0.00458 -0.00024 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.24673
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.13359 0.00000 0.00000 0.07431
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 0.01036 0.00000 0.00000 0.00571
14 8D 0 0.00000 -0.01386 0.00000 0.00000 -0.00726
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 0.00055 0.00000 0.00000 -0.00037
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 2 H 1S 0.00000 -0.19817 0.00000 0.00000 -0.09897
25 2S 0.00000 -0.07608 0.00000 0.00000 -0.04212
26 3S 0.00000 -0.00878 0.00000 0.00000 -0.00479
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 -0.01652 0.00000 0.00000 -0.00747
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00034 0.00000 0.00000 -0.00023
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00044
14 8D 0 0.00000 0.00000 -0.00057 0.00081
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 -0.00001 -0.00011 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 2 H 1S 0.00000 0.00000 -0.00791 0.01217 0.00000
25 2S 0.00000 0.00000 -0.00323 0.00416 0.00000
26 3S 0.00000 0.00000 -0.00037 0.00049 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 -0.00062 0.00111 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.00007 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 0.00023
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 2 H 1S 0.00000 0.00000 0.00000 -0.00327 0.00000
25 2S 0.00000 0.00000 0.00000 0.00015 0.00000
26 3S 0.00000 0.00000 0.00000 -0.00001 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 -0.00054 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00014 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 2 H 1S 0.00000 0.00000 0.00000 0.19467
25 2S 0.00000 0.00000 0.00000 0.05703 0.02397
26 3S 0.00000 0.00000 0.00000 0.00688 0.00273
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 0.01956 0.00437
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.00206 0.00012
26 27 28 29 30
26 3S 0.00031
27 4PX 0.00000 0.00000
28 4PY 0.00000 0.00000 0.00000
29 4PZ 0.00056 0.00000 0.00000 0.00222
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.00034 0.00000
31 32
31 5PY 0.00000
32 5PZ 0.00000 0.00010
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.08518
2 2S -0.03883 0.47168
3 3S -0.04548 0.41087 0.61047
4 4S -0.00179 0.01787 0.05401 0.01723
5 5PX 0.00000 0.00000 0.00000 0.00000 0.43305
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 0.15627
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 0.00428
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 2 H 1S -0.00241 0.03239 -0.00309 -0.02261 0.00000
25 2S 0.00262 -0.01913 -0.06575 -0.02205 0.00000
26 3S 0.00011 -0.00089 -0.00441 -0.00265 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00227
28 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
29 4PZ -0.00126 0.01077 0.00542 -0.00031 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00003
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00113 -0.00447 -0.00571 -0.00016 0.00000
6 7 8 9 10
6 5PY 0.43305
7 5PZ 0.00000 0.49345
8 6PX 0.00000 0.00000 0.20684
9 6PY 0.15627 0.00000 0.00000 0.20684
10 6PZ 0.00000 0.13951 0.00000 0.00000 0.14861
11 7PX 0.00000 0.00000 0.01208 0.00000 0.00000
12 7PY 0.00428 0.00000 0.00000 0.01208 0.00000
13 7PZ 0.00000 0.00296 0.00000 0.00000 0.00667
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 2 H 1S 0.00000 0.12440 0.00000 0.00000 0.12000
25 2S 0.00000 0.02196 0.00000 0.00000 0.03856
26 3S 0.00000 0.00037 0.00000 0.00000 0.00100
27 4PX 0.00000 0.00000 0.00280 0.00000 0.00000
28 4PY 0.00227 0.00000 0.00000 0.00280 0.00000
29 4PZ 0.00000 0.01336 0.00000 0.00000 0.00157
30 5PX 0.00000 0.00000 0.00006 0.00000 0.00000
31 5PY 0.00003 0.00000 0.00000 0.00006 0.00000
32 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00010
11 12 13 14 15
11 7PX 0.00207
12 7PY 0.00000 0.00207
13 7PZ 0.00000 0.00000 0.00088
14 8D 0 0.00000 0.00000 0.00000 0.00162
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00028
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 -0.00012 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00020
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 2 H 1S 0.00000 0.00000 0.00494 0.00751 0.00000
25 2S 0.00000 0.00000 0.00319 0.00038 0.00000
26 3S 0.00000 0.00000 0.00021 0.00000 0.00000
27 4PX 0.00013 0.00000 0.00000 0.00000 0.00011
28 4PY 0.00000 0.00013 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 -0.00012 0.00048 0.00000
30 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
16 17 18 19 20
16 8D-1 0.00028
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 0.00046
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00055
21 9D-1 0.00020 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 2 H 1S 0.00000 0.00000 0.00000 -0.00302 0.00000
25 2S 0.00000 0.00000 0.00000 0.00005 0.00000
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00021
28 4PY 0.00011 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 0.00019 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.00010 0.00000
21 22 23 24 25
21 9D-1 0.00055
22 9D+2 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000
24 2 H 1S 0.00000 0.00000 0.00000 0.38934
25 2S 0.00000 0.00000 0.00000 0.07812 0.04795
26 3S 0.00000 0.00000 0.00000 0.00418 0.00386
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
28 4PY 0.00021 0.00000 0.00000 0.00000 0.00000
29 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 3S 0.00063
27 4PX 0.00000 0.00033
28 4PY 0.00000 0.00000 0.00033
29 4PZ 0.00000 0.00000 0.00000 0.00444
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
31 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
32 5PZ 0.00000 0.00000 0.00000 -0.00032 0.00000
31 32
31 5PY 0.00000
32 5PZ 0.00000 0.00020
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.99928 0.99964 0.99964 0.00000
2 2S 0.88027 0.44014 0.44014 0.00000
3 3S 0.95634 0.47817 0.47817 0.00000
4 4S 0.03954 0.01977 0.01977 0.00000
5 5PX 0.59590 0.59590 0.00000 0.59590
6 5PY 0.59590 0.59590 0.00000 0.59590
7 5PZ 0.79602 0.39801 0.39801 0.00000
8 6PX 0.37805 0.37805 0.00000 0.37805
9 6PY 0.37805 0.37805 0.00000 0.37805
10 6PZ 0.45583 0.22791 0.22791 0.00000
11 7PX 0.01856 0.01856 0.00000 0.01856
12 7PY 0.01856 0.01856 0.00000 0.01856
13 7PZ 0.01874 0.00937 0.00937 0.00000
14 8D 0 0.00988 0.00494 0.00494 0.00000
15 8D+1 0.00059 0.00059 0.00000 0.00059
16 8D-1 0.00059 0.00059 0.00000 0.00059
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 -0.00254 -0.00127 -0.00127 0.00000
20 9D+1 0.00096 0.00096 0.00000 0.00096
21 9D-1 0.00096 0.00096 0.00000 0.00096
22 9D+2 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
24 2 H 1S 0.72975 0.36488 0.36488 0.00000
25 2S 0.08977 0.04488 0.04488 0.00000
26 3S 0.00241 0.00121 0.00121 0.00000
27 4PX 0.00585 0.00585 0.00000 0.00585
28 4PY 0.00585 0.00585 0.00000 0.00585
29 4PZ 0.03423 0.01711 0.01711 0.00000
30 5PX 0.00010 0.00010 0.00000 0.00010
31 5PY 0.00010 0.00010 0.00000 0.00010
32 5PZ -0.00951 -0.00476 -0.00476 0.00000
Condensed to atoms (all electrons):
1 2
1 N 6.897847 0.243622
2 H 0.243622 0.614909
Atomic-Atomic Spin Densities.
1 2
1 N 1.976891 0.011222
2 H 0.011222 0.000664
Mulliken charges and spin densities:
1 2
1 N -0.141469 1.988113
2 H 0.141469 0.011887
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 17.1923
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.6181 Tot= 1.6181
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.3264 YY= -6.3264 ZZ= -5.8843
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1474 YY= -0.1474 ZZ= 0.2947
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.2990 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3641 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.3641 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -5.7879 YYYY= -5.7879 ZZZZ= -9.2125 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.9293 XXZZ= -2.7225 YYZZ= -2.7225
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 3.545634309682D+00 E-N=-1.363932751399D+02 KE= 5.487454106446D+01
Symmetry A1 KE= 5.129484481669D+01
Symmetry A2 KE=-1.594723030102D-52
Symmetry B1 KE= 1.789848123886D+00
Symmetry B2 KE= 1.789848123886D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.648816 22.145592
2 O -1.159074 1.941467
3 O -0.587445 1.560364
4 O -0.537452 1.789848
5 O -0.537452 1.789848
6 V 0.035821 0.094583
7 V 0.155272 0.260253
8 V 0.155272 0.260319
9 V 0.159457 0.260319
10 V 0.198769 0.476451
11 V 0.287206 0.628325
12 V 0.373460 0.490322
13 V 0.373460 0.490322
14 V 0.584863 1.097564
15 V 0.654209 0.791523
16 V 0.654209 0.791523
17 V 0.696510 1.122963
18 V 0.817097 1.023749
19 V 0.817097 1.023749
20 V 1.092447 2.452121
21 V 1.114811 2.845196
22 V 1.114811 2.845196
23 V 1.302743 2.541166
24 V 1.858119 2.289021
25 V 1.858119 2.289021
26 V 2.099217 3.116902
27 V 2.318856 3.768831
28 V 2.401172 3.292411
29 V 2.401172 3.292411
30 V 2.648491 3.487242
31 V 2.648491 3.487242
32 V 3.250403 4.580028
Total kinetic energy from orbitals= 5.845423731224D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.116723 1.116723 -2.233446
2 Atom -0.104771 -0.104771 0.209542
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -2.2334 -86.139 -30.737 -28.733 0.0000 0.0000 1.0000
1 N(14) Bbb 1.1167 43.070 15.368 14.366 1.0000 0.0000 0.0000
Bcc 1.1167 43.070 15.368 14.366 0.0000 1.0000 0.0000
Baa -0.1048 -55.901 -19.947 -18.647 1.0000 0.0000 0.0000
2 H(1) Bbb -0.1048 -55.901 -19.947 -18.647 0.0000 1.0000 0.0000
Bcc 0.2095 111.802 39.894 37.293 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 19:14:34 2019, MaxMem= 13421772800 cpu: 6.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H1N1(3)\LOOS\04-Apr-2
019\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,3\N\H,1,1.0447
328\\Version=ES64L-G09RevD.01\State=3-SG\HF=-54.9644716\MP2=-55.082461
\MP3=-55.1001113\PUHF=-54.9644716\PMP2-0=-55.082461\MP4SDQ=-55.1025035
\CCSD=-55.1031003\CCSD(T)=-55.1056534\RMSD=4.325e-09\PG=C*V [C*(H1N1)]
\\@
THE 2ND LAW OF THERMODYNAMICS HAS THE SAME
DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW
A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET
THE SAME TUMBLERFULL OF WATER OUT AGAIN.
- J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870
Job cpu time: 0 days 0 hours 8 minutes 8.8 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:14:34 2019.
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