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

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=CN.inp
Output=CN.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39865.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39866.
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
25-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 Mon Mar 25 23:50:11 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
C
N 1 R
Variables:
R 1.16945
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= 12 14
AtmWgt= 12.0000000 14.0030740
NucSpn= 0 2
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 2.0440000
NMagM= 0.0000000 0.4037610
AtZNuc= 6.0000000 7.0000000
Leave Link 101 at Mon Mar 25 23:50:11 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 6 0 0.000000 0.000000 0.000000
2 7 0 0.000000 0.000000 1.169451
---------------------------------------------------------------------
Stoichiometry CN(2)
Framework group C*V[C*(CN)]
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 6 0 0.000000 0.000000 -0.629705
2 7 0 0.000000 0.000000 0.539747
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 57.1838002 57.1838002
Leave Link 202 at Mon Mar 25 23:50:11 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: 4 primitive shells out of 44 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -1.189969085987
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -1.189969085987
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -1.189969085987
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -1.189969085987
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -1.189969085987
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -1.189969085987
0.5500000000D+00 0.1000000000D+01
Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.019973502274
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 N2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 1.019973502274
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 N2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 1.019973502274
0.2248000000D+00 0.1000000000D+01
Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.019973502274
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 1.019973502274
0.2185000000D+00 0.1000000000D+01
Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.019973502274
0.8170000000D+00 0.1000000000D+01
There are 16 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 6 symmetry adapted cartesian basis functions of B1 symmetry.
There are 6 symmetry adapted cartesian basis functions of B2 symmetry.
There are 14 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 6 symmetry adapted basis functions of B1 symmetry.
There are 6 symmetry adapted basis functions of B2 symmetry.
28 basis functions, 66 primitive gaussians, 30 cartesian basis functions
7 alpha electrons 6 beta electrons
nuclear repulsion energy 19.0050186023 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 Mon Mar 25 23:50:11 2019, MaxMem= 33554432 cpu: 0.0
(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= 28 RedAO= T EigKep= 2.15D-02 NBF= 14 2 6 6
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6
Leave Link 302 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.52D-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= -92.1629706944037
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI)
(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
(PI) (PI) (SG)
The electronic state of the initial guess is 2-SG.
Leave Link 401 at Mon Mar 25 23:50:12 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=941857.
IVT= 21702 IEndB= 21702 NGot= 33554432 MDV= 33485505
LenX= 33485505 LenY= 33484164
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= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -92.1349561435939
DIIS: error= 4.44D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -92.1349561435939 IErMin= 1 ErrMin= 4.44D-02
ErrMax= 4.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-02 BMatP= 7.88D-02
IDIUse=3 WtCom= 5.56D-01 WtEn= 4.44D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.448 Goal= None Shift= 0.000
GapD= 0.448 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=9.90D-03 MaxDP=1.24D-01 OVMax= 1.26D-01
Cycle 2 Pass 1 IDiag 1:
E= -92.1437721281443 Delta-E= -0.008815984550 Rises=F Damp=F
DIIS: error= 3.61D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -92.1437721281443 IErMin= 2 ErrMin= 3.61D-02
ErrMax= 3.61D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-02 BMatP= 7.88D-02
IDIUse=3 WtCom= 6.39D-01 WtEn= 3.61D-01
Coeff-Com: 0.438D+00 0.562D+00
Coeff-En: 0.446D+00 0.554D+00
Coeff: 0.441D+00 0.559D+00
Gap= 0.384 Goal= None Shift= 0.000
RMSDP=6.54D-03 MaxDP=6.40D-02 DE=-8.82D-03 OVMax= 7.78D-02
Cycle 3 Pass 1 IDiag 1:
E= -92.1898728453248 Delta-E= -0.046100717180 Rises=F Damp=F
DIIS: error= 1.49D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -92.1898728453248 IErMin= 3 ErrMin= 1.49D-02
ErrMax= 1.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-03 BMatP= 5.18D-02
IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01
Coeff-Com: -0.160D-01 0.231D+00 0.785D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.136D-01 0.196D+00 0.817D+00
Gap= 0.391 Goal= None Shift= 0.000
RMSDP=1.99D-03 MaxDP=3.18D-02 DE=-4.61D-02 OVMax= 2.44D-02
Cycle 4 Pass 1 IDiag 1:
E= -92.1949876610073 Delta-E= -0.005114815683 Rises=F Damp=F
DIIS: error= 1.89D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -92.1949876610073 IErMin= 4 ErrMin= 1.89D-03
ErrMax= 1.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-05 BMatP= 5.57D-03
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.89D-02
Coeff-Com: -0.134D-01 0.566D-02 0.398D-01 0.968D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.132D-01 0.555D-02 0.391D-01 0.969D+00
Gap= 0.393 Goal= None Shift= 0.000
RMSDP=8.93D-04 MaxDP=9.90D-03 DE=-5.11D-03 OVMax= 3.90D-03
Cycle 5 Pass 1 IDiag 1:
E= -92.1957774369713 Delta-E= -0.000789775964 Rises=F Damp=F
DIIS: error= 2.05D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -92.1957774369713 IErMin= 4 ErrMin= 1.89D-03
ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 6.89D-05
IDIUse=3 WtCom= 1.81D-01 WtEn= 8.19D-01
Coeff-Com: 0.648D-02 0.173D-01-0.153D+00-0.444D+00 0.157D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.117D-02 0.313D-02-0.276D-01-0.804D-01 0.110D+01
Gap= 0.396 Goal= None Shift= 0.000
RMSDP=6.71D-04 MaxDP=6.29D-03 DE=-7.90D-04 OVMax= 6.84D-03
Cycle 6 Pass 1 IDiag 1:
E= -92.1961794329437 Delta-E= -0.000401995972 Rises=F Damp=F
DIIS: error= 8.44D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -92.1961794329437 IErMin= 6 ErrMin= 8.44D-04
ErrMax= 8.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 6.89D-05
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.44D-03
Coeff-Com: -0.563D-02-0.605D-01 0.286D+00-0.894D-01-0.231D+01 0.318D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.558D-02-0.600D-01 0.283D+00-0.886D-01-0.229D+01 0.316D+01
Gap= 0.398 Goal= None Shift= 0.000
RMSDP=1.13D-03 MaxDP=1.26D-02 DE=-4.02D-04 OVMax= 5.50D-03
Cycle 7 Pass 1 IDiag 1:
E= -92.1964181048990 Delta-E= -0.000238671955 Rises=F Damp=F
DIIS: error= 7.34D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -92.1964181048990 IErMin= 7 ErrMin= 7.34D-04
ErrMax= 7.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-06 BMatP= 2.64D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.34D-03
Coeff-Com: -0.288D-02-0.168D-01 0.986D-01 0.100D+00-0.646D+00 0.605D+00
Coeff-Com: 0.861D+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: -0.286D-02-0.167D-01 0.979D-01 0.996D-01-0.641D+00 0.601D+00
Coeff: 0.862D+00
Gap= 0.398 Goal= None Shift= 0.000
RMSDP=1.17D-04 MaxDP=1.02D-03 DE=-2.39D-04 OVMax= 1.13D-03
Cycle 8 Pass 1 IDiag 1:
E= -92.1964307210083 Delta-E= -0.000012616109 Rises=F Damp=F
DIIS: error= 1.99D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -92.1964307210083 IErMin= 8 ErrMin= 1.99D-04
ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-07 BMatP= 8.04D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03
Coeff-Com: 0.690D-03 0.820D-03-0.226D-01-0.127D-01 0.178D+00-0.131D+00
Coeff-Com: -0.290D+00 0.128D+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: 0.689D-03 0.819D-03-0.226D-01-0.127D-01 0.178D+00-0.131D+00
Coeff: -0.289D+00 0.128D+01
Gap= 0.397 Goal= None Shift= 0.000
RMSDP=8.54D-05 MaxDP=6.99D-04 DE=-1.26D-05 OVMax= 6.46D-04
Cycle 9 Pass 1 IDiag 1:
E= -92.1964326981094 Delta-E= -0.000001977101 Rises=F Damp=F
DIIS: error= 1.85D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -92.1964326981094 IErMin= 9 ErrMin= 1.85D-05
ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-09 BMatP= 9.26D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.729D-04-0.145D-04 0.242D-02 0.124D-02-0.252D-01 0.854D-02
Coeff-Com: 0.483D-01-0.154D+00 0.112D+01
Coeff: -0.729D-04-0.145D-04 0.242D-02 0.124D-02-0.252D-01 0.854D-02
Coeff: 0.483D-01-0.154D+00 0.112D+01
Gap= 0.397 Goal= None Shift= 0.000
RMSDP=1.50D-05 MaxDP=1.52D-04 DE=-1.98D-06 OVMax= 1.14D-04
Cycle 10 Pass 1 IDiag 1:
E= -92.1964327255531 Delta-E= -0.000000027444 Rises=F Damp=F
DIIS: error= 7.96D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -92.1964327255531 IErMin=10 ErrMin= 7.96D-06
ErrMax= 7.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-09 BMatP= 7.45D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.114D-04-0.688D-04 0.651D-03 0.174D-03-0.372D-02 0.434D-02
Coeff-Com: 0.728D-02-0.458D-01 0.669D-01 0.970D+00
Coeff: -0.114D-04-0.688D-04 0.651D-03 0.174D-03-0.372D-02 0.434D-02
Coeff: 0.728D-02-0.458D-01 0.669D-01 0.970D+00
Gap= 0.397 Goal= None Shift= 0.000
RMSDP=4.12D-06 MaxDP=3.98D-05 DE=-2.74D-08 OVMax= 2.64D-05
Cycle 11 Pass 1 IDiag 1:
E= -92.1964327313261 Delta-E= -0.000000005773 Rises=F Damp=F
DIIS: error= 1.14D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -92.1964327313261 IErMin=11 ErrMin= 1.14D-06
ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-11 BMatP= 1.71D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.104D-05-0.130D-04-0.730D-05-0.785D-04 0.690D-03 0.394D-03
Coeff-Com: -0.148D-02 0.277D-03-0.507D-01 0.151D-01 0.104D+01
Coeff: 0.104D-05-0.130D-04-0.730D-05-0.785D-04 0.690D-03 0.394D-03
Coeff: -0.148D-02 0.277D-03-0.507D-01 0.151D-01 0.104D+01
Gap= 0.397 Goal= None Shift= 0.000
RMSDP=7.87D-07 MaxDP=7.11D-06 DE=-5.77D-09 OVMax= 5.44D-06
Cycle 12 Pass 1 IDiag 1:
E= -92.1964327314377 Delta-E= -0.000000000112 Rises=F Damp=F
DIIS: error= 2.07D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -92.1964327314377 IErMin=12 ErrMin= 2.07D-07
ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 4.57D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.671D-06 0.261D-05 0.132D-04 0.110D-04-0.202D-03-0.411D-04
Coeff-Com: 0.416D-03-0.622D-03 0.700D-02 0.134D-01-0.135D+00 0.111D+01
Coeff: -0.671D-06 0.261D-05 0.132D-04 0.110D-04-0.202D-03-0.411D-04
Coeff: 0.416D-03-0.622D-03 0.700D-02 0.134D-01-0.135D+00 0.111D+01
Gap= 0.397 Goal= None Shift= 0.000
RMSDP=1.82D-07 MaxDP=1.76D-06 DE=-1.12D-10 OVMax= 1.24D-06
Cycle 13 Pass 1 IDiag 1:
E= -92.1964327314441 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 4.51D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -92.1964327314441 IErMin=13 ErrMin= 4.51D-08
ErrMax= 4.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-14 BMatP= 1.21D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.856D-07 0.745D-06-0.398D-05-0.133D-05 0.252D-04-0.306D-04
Coeff-Com: -0.274D-04 0.120D-03 0.789D-03-0.473D-02-0.174D-01-0.118D-02
Coeff-Com: 0.102D+01
Coeff: 0.856D-07 0.745D-06-0.398D-05-0.133D-05 0.252D-04-0.306D-04
Coeff: -0.274D-04 0.120D-03 0.789D-03-0.473D-02-0.174D-01-0.118D-02
Coeff: 0.102D+01
Gap= 0.397 Goal= None Shift= 0.000
RMSDP=3.31D-08 MaxDP=3.07D-07 DE=-6.47D-12 OVMax= 2.13D-07
Cycle 14 Pass 1 IDiag 1:
E= -92.1964327314445 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.63D-09 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -92.1964327314445 IErMin=14 ErrMin= 5.63D-09
ErrMax= 5.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-16 BMatP= 5.54D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.190D-07 0.479D-07-0.694D-06-0.330D-07 0.902D-05-0.496D-05
Coeff-Com: -0.493D-06 0.508D-05-0.220D-03 0.671D-04 0.481D-02-0.386D-01
Coeff-Com: -0.108D+00 0.114D+01
Coeff: 0.190D-07 0.479D-07-0.694D-06-0.330D-07 0.902D-05-0.496D-05
Coeff: -0.493D-06 0.508D-05-0.220D-03 0.671D-04 0.481D-02-0.386D-01
Coeff: -0.108D+00 0.114D+01
Gap= 0.397 Goal= None Shift= 0.000
RMSDP=1.06D-09 MaxDP=8.58D-09 DE=-4.12D-13 OVMax= 9.15D-09
SCF Done: E(ROHF) = -92.1964327314 A.U. after 14 cycles
NFock= 14 Conv=0.11D-08 -V/T= 2.0027
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 9.195102169855D+01 PE=-2.539258558864D+02 EE= 5.077338285408D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.2
(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= 1.52D-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 1.09D-04
Largest core mixing into a valence orbital is 5.41D-05
Largest valence mixing into a core orbital is 1.21D-04
Largest core mixing into a valence orbital is 5.70D-05
Range of M.O.s used for correlation: 3 28
NBasis= 28 NAE= 7 NBE= 6 NFC= 2 NFV= 0
NROrb= 26 NOA= 5 NOB= 4 NVA= 21 NVB= 22
Singles contribution to E2= -0.2544723531D-02
Leave Link 801 at Mon Mar 25 23:50:12 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 5 LenV= 33371717
LASXX= 9480 LTotXX= 9480 LenRXX= 9480
LTotAB= 11427 MaxLAS= 60450 LenRXY= 60450
NonZer= 65910 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 790826
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 5.
(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= 4 LenV= 33371717
LASXX= 7805 LTotXX= 7805 LenRXX= 48360
LTotAB= 6015 MaxLAS= 48360 LenRXY= 6015
NonZer= 52728 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 775271
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 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.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1496922386D-01 E2= -0.3824268450D-01
alpha-beta T2 = 0.8059547603D-01 E2= -0.1947103872D+00
beta-beta T2 = 0.1451708542D-01 E2= -0.3333921076D-01
ANorm= 0.1054705962D+01
E2 = -0.2688370060D+00 EUMP2 = -0.92465269737476D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.92196432731D+02 E(PMP2)= -0.92465269737D+02
Leave Link 804 at Mon Mar 25 23:50:13 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 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=905695.
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= 406 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= 56
NAB= 20 NAA= 10 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
MP4(R+Q)= 0.24935176D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 6.4215302D-02 conv= 1.00D-05.
RLE energy= -0.2630778145
E3= 0.32553095D-02 EROMP3= -0.92462014428D+02
E4(SDQ)= -0.12117950D-01 ROMP4(SDQ)= -0.92474132378D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.26294757 E(Corr)= -92.459380301
NORM(A)= 0.10518577D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 3.7223305D-01 conv= 1.00D-05.
RLE energy= -0.2624515140
DE(Corr)= -0.25921464 E(CORR)= -92.455647369 Delta= 3.73D-03
NORM(A)= 0.10515705D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 3.1596848D-01 conv= 1.00D-05.
RLE energy= -0.2699600506
DE(Corr)= -0.26155934 E(CORR)= -92.457992071 Delta=-2.34D-03
NORM(A)= 0.10583852D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.7001638D-01 conv= 1.00D-05.
RLE energy= -0.2980588734
DE(Corr)= -0.26875917 E(CORR)= -92.465191900 Delta=-7.20D-03
NORM(A)= 0.11579719D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 4.9028654D-01 conv= 1.00D-05.
RLE energy= -0.2819306324
DE(Corr)= -0.30359383 E(CORR)= -92.500026559 Delta=-3.48D-02
NORM(A)= 0.10898685D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 4.9969703D-02 conv= 1.00D-05.
RLE energy= -0.2800258618
DE(Corr)= -0.28153569 E(CORR)= -92.477968419 Delta= 2.21D-02
NORM(A)= 0.10887151D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.4170081D-02 conv= 1.00D-05.
RLE energy= -0.2801437140
DE(Corr)= -0.27993473 E(CORR)= -92.476367457 Delta= 1.60D-03
NORM(A)= 0.10930516D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 9.8862388D-03 conv= 1.00D-05.
RLE energy= -0.2801593985
DE(Corr)= -0.28034940 E(CORR)= -92.476782135 Delta=-4.15D-04
NORM(A)= 0.10926517D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 3.7842338D-03 conv= 1.00D-05.
RLE energy= -0.2801641900
DE(Corr)= -0.28013795 E(CORR)= -92.476570680 Delta= 2.11D-04
NORM(A)= 0.10930465D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 2.1962154D-03 conv= 1.00D-05.
RLE energy= -0.2801393030
DE(Corr)= -0.28016182 E(CORR)= -92.476594555 Delta=-2.39D-05
NORM(A)= 0.10929755D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.0187160D-03 conv= 1.00D-05.
RLE energy= -0.2801810930
DE(Corr)= -0.28014840 E(CORR)= -92.476581132 Delta= 1.34D-05
NORM(A)= 0.10931438D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 3.3981083D-04 conv= 1.00D-05.
RLE energy= -0.2801650244
DE(Corr)= -0.28016710 E(CORR)= -92.476599835 Delta=-1.87D-05
NORM(A)= 0.10931569D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.9270304D-04 conv= 1.00D-05.
RLE energy= -0.2801718586
DE(Corr)= -0.28017069 E(CORR)= -92.476603421 Delta=-3.59D-06
NORM(A)= 0.10931573D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.0808903D-04 conv= 1.00D-05.
RLE energy= -0.2801665300
DE(Corr)= -0.28016762 E(CORR)= -92.476600356 Delta= 3.06D-06
NORM(A)= 0.10931504D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 3.5760941D-05 conv= 1.00D-05.
RLE energy= -0.2801664221
DE(Corr)= -0.28016734 E(CORR)= -92.476600072 Delta= 2.85D-07
NORM(A)= 0.10931460D+01
Iteration Nr. 16
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 1.2954077D-05 conv= 1.00D-05.
RLE energy= -0.2801666508
DE(Corr)= -0.28016660 E(CORR)= -92.476599328 Delta= 7.44D-07
NORM(A)= 0.10931461D+01
Iteration Nr. 17
**********************
DD1Dir will call FoFMem 1 times, MxPair= 56
NAB= 20 NAA= 10 NBB= 6.
Norm of the A-vectors is 4.8547393D-06 conv= 1.00D-05.
RLE energy= -0.2801666470
DE(Corr)= -0.28016668 E(CORR)= -92.476599414 Delta=-8.60D-08
NORM(A)= 0.10931455D+01
CI/CC converged in 17 iterations to DelEn=-8.60D-08 Conv= 1.00D-07 ErrA1= 4.85D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
BB 4 7 -0.219384D+00
ABAB 7 6 8 8 -0.102454D+00
ABAB 6 5 9 9 -0.102454D+00
Largest amplitude= 2.19D-01
Time for triples= 6.04 seconds.
T4(CCSD)= -0.17427314D-01
T5(CCSD)= 0.36825540D-02
CCSD(T)= -0.92490344174D+02
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:50:38 2019, MaxMem= 33554432 cpu: 10.6
(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) (SG) (PI) (PI) (SG)
Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
(PI) (PI) (SG)
The electronic state is 2-SG.
Alpha occ. eigenvalues -- -15.63678 -11.37285 -1.26860 -0.72547 -0.58527
Alpha occ. eigenvalues -- -0.51978 -0.51978
Alpha virt. eigenvalues -- 0.15761 0.15761 0.37264 0.64623 0.64623
Alpha virt. eigenvalues -- 0.65068 0.86519 1.02212 1.03264 1.03264
Alpha virt. eigenvalues -- 1.30259 1.30259 1.47862 1.47862 1.55823
Alpha virt. eigenvalues -- 2.16062 2.16062 2.23881 2.67206 2.67206
Alpha virt. eigenvalues -- 3.09578
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.63678 -11.37285 -1.26860 -0.72547 -0.58527
1 1 C 1S 0.00008 0.99735 -0.13688 0.11132 0.00000
2 2S -0.00055 0.01502 0.28029 -0.26870 0.00000
3 3S 0.00322 -0.00427 0.13145 -0.14212 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.40747
6 4PZ -0.00088 -0.00008 0.21709 -0.09106 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.23331
9 5PZ 0.00160 0.00013 0.01867 0.03436 0.00000
10 6D 0 -0.00079 0.00046 0.02873 -0.00054 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 0.04640
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 N 1S 0.99740 -0.00090 -0.18026 -0.12289 0.00000
16 2S 0.01591 -0.00012 0.37453 0.28003 0.00000
17 3S -0.00618 0.00133 0.28072 0.43228 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.43852
20 4PZ -0.00260 -0.00063 -0.17629 0.44847 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.27884
23 5PZ 0.00193 -0.00025 -0.03383 0.26838 0.00000
24 6D 0 0.00080 0.00065 0.02338 -0.02604 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.03977
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O V V V
Eigenvalues -- -0.51978 -0.51978 0.15761 0.15761 0.37264
1 1 C 1S 0.00000 0.11914 0.00000 0.00000 0.04299
2 2S 0.00000 -0.30200 0.00000 0.00000 -0.01015
3 3S 0.00000 -0.48074 0.00000 0.00000 -2.55648
4 4PX 0.40747 0.00000 0.38791 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.38791 0.00000
6 4PZ 0.00000 0.52831 0.00000 0.00000 0.03955
7 5PX 0.23331 0.00000 0.76157 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.76157 0.00000
9 5PZ 0.00000 0.19493 0.00000 0.00000 -2.32900
10 6D 0 0.00000 -0.02137 0.00000 0.00000 -0.05796
11 6D+1 0.04640 0.00000 -0.04496 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 -0.04496 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 N 1S 0.00000 -0.01792 0.00000 0.00000 -0.10380
16 2S 0.00000 0.05411 0.00000 0.00000 0.06117
17 3S 0.00000 -0.03265 0.00000 0.00000 2.89548
18 4PX 0.43852 0.00000 -0.39824 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 -0.39824 0.00000
20 4PZ 0.00000 -0.24522 0.00000 0.00000 -0.08726
21 5PX 0.27884 0.00000 -0.65794 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 -0.65794 0.00000
23 5PZ 0.00000 -0.14063 0.00000 0.00000 -1.10370
24 6D 0 0.00000 0.02028 0.00000 0.00000 0.06276
25 6D+1 -0.03977 0.00000 -0.00747 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.00747 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.64623 0.64623 0.65068 0.86519 1.02212
1 1 C 1S 0.00000 0.00000 0.03577 0.00942 0.00000
2 2S 0.00000 0.00000 -1.15250 1.01003 0.00000
3 3S 0.00000 0.00000 2.03408 0.50261 0.00000
4 4PX -0.99147 0.00000 0.00000 0.00000 0.19360
5 4PY 0.00000 -0.99147 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.64594 0.47264 0.00000
7 5PX 1.05390 0.00000 0.00000 0.00000 -0.67375
8 5PY 0.00000 1.05390 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 -0.08126 0.16259 0.00000
10 6D 0 0.00000 0.00000 -0.04271 0.05881 0.00000
11 6D+1 -0.01960 0.00000 0.00000 0.00000 -0.27098
12 6D-1 0.00000 -0.01960 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 N 1S 0.00000 0.00000 0.04380 0.07270 0.00000
16 2S 0.00000 0.00000 -0.16293 -0.15900 0.00000
17 3S 0.00000 0.00000 -0.72191 -0.89158 0.00000
18 4PX -0.06160 0.00000 0.00000 0.00000 -0.93759
19 4PY 0.00000 -0.06160 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 -0.08378 -0.40220 0.00000
21 5PX -0.01090 0.00000 0.00000 0.00000 1.37761
22 5PY 0.00000 -0.01090 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.62405 1.64889 0.00000
24 6D 0 0.00000 0.00000 -0.01958 0.06814 0.00000
25 6D+1 0.08275 0.00000 0.00000 0.00000 0.01066
26 6D-1 0.00000 0.08275 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 1.03264 1.03264 1.30259 1.30259 1.47862
1 1 C 1S 0.00000 0.06430 0.00000 0.00000 0.00000
2 2S 0.00000 -0.49697 0.00000 0.00000 0.00000
3 3S 0.00000 0.86532 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.19360 0.00000 0.00000 0.00000 -0.09675
6 4PZ 0.00000 -0.52800 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY -0.67375 0.00000 0.00000 0.00000 0.21458
9 5PZ 0.00000 0.63449 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.53282 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 -0.27098 0.00000 0.00000 0.00000 0.95433
13 6D+2 0.00000 0.00000 0.94260 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.94260 0.00000
15 2 N 1S 0.00000 -0.04443 0.00000 0.00000 0.00000
16 2S 0.00000 -0.08961 0.00000 0.00000 0.00000
17 3S 0.00000 -0.51333 0.00000 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY -0.93759 0.00000 0.00000 0.00000 -0.45955
20 4PZ 0.00000 -0.68655 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 1.37761 0.00000 0.00000 0.00000 -0.11483
23 5PZ 0.00000 0.50452 0.00000 0.00000 0.00000
24 6D 0 0.00000 -0.20631 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.01066 0.00000 0.00000 0.00000 -0.19167
27 6D+2 0.00000 0.00000 0.20103 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.20103 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 1.47862 1.55823 2.16062 2.16062 2.23881
1 1 C 1S 0.00000 -0.01663 0.00000 0.00000 0.08428
2 2S 0.00000 0.06339 0.00000 0.00000 -0.04289
3 3S 0.00000 -3.54079 0.00000 0.00000 -0.20048
4 4PX -0.09675 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 -0.31116 0.00000 0.00000 -0.52378
7 5PX 0.21458 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 -2.03587 0.00000 0.00000 -0.32927
10 6D 0 0.00000 -0.50000 0.00000 0.00000 -1.24963
11 6D+1 0.95433 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 -0.38469 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 -0.38469 0.00000
15 2 N 1S 0.00000 -0.01811 0.00000 0.00000 0.03612
16 2S 0.00000 -1.76526 0.00000 0.00000 1.32429
17 3S 0.00000 5.28592 0.00000 0.00000 -0.31222
18 4PX -0.45955 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 -0.18368 0.00000 0.00000 -0.97239
21 5PX -0.11483 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 -1.62666 0.00000 0.00000 0.49009
24 6D 0 0.00000 -0.08526 0.00000 0.00000 -0.09925
25 6D+1 -0.19167 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.99803 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.99803 0.00000
26 27 28
V V V
Eigenvalues -- 2.67206 2.67206 3.09578
1 1 C 1S 0.00000 0.00000 -0.07774
2 2S 0.00000 0.00000 -1.32705
3 3S 0.00000 0.00000 -1.76730
4 4PX 0.00000 0.39937 0.00000
5 4PY 0.39937 0.00000 0.00000
6 4PZ 0.00000 0.00000 -1.29102
7 5PX 0.00000 0.33546 0.00000
8 5PY 0.33546 0.00000 0.00000
9 5PZ 0.00000 0.00000 -0.87220
10 6D 0 0.00000 0.00000 -0.50394
11 6D+1 0.00000 0.88137 0.00000
12 6D-1 0.88137 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000
15 2 N 1S 0.00000 0.00000 -0.06421
16 2S 0.00000 0.00000 -0.33042
17 3S 0.00000 0.00000 3.04716
18 4PX 0.00000 -0.13247 0.00000
19 4PY -0.13247 0.00000 0.00000
20 4PZ 0.00000 0.00000 -0.53723
21 5PX 0.00000 -0.54721 0.00000
22 5PY -0.54721 0.00000 0.00000
23 5PZ 0.00000 0.00000 -1.59289
24 6D 0 0.00000 0.00000 1.39045
25 6D+1 0.00000 1.22599 0.00000
26 6D-1 1.22599 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.04002
2 2S -0.08928 0.24219
3 3S -0.09535 0.22015 0.26862
4 4PX 0.00000 0.00000 0.00000 0.16603
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16603
6 4PZ 0.02301 -0.07423 -0.21251 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09506 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09506
9 5PZ 0.02462 -0.06287 -0.09614 0.00000 0.00000
10 6D 0 -0.00608 0.01466 0.01412 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.01890 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01890
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 N 1S 0.00803 -0.01265 0.00560 0.00000 0.00000
16 2S -0.01376 0.01338 -0.01653 0.00000 0.00000
17 3S 0.00713 -0.02759 -0.00886 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.17868 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.17868
20 4PZ 0.04421 -0.09587 0.03098 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.11362 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.11362
23 5PZ 0.01750 -0.03913 0.02503 0.00000 0.00000
24 6D 0 -0.00304 0.00744 -0.00297 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.01620 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01620
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.33453
7 5PX 0.00000 0.05443
8 5PY 0.00000 0.00000 0.05443
9 5PZ 0.10391 0.00000 0.00000 0.03953
10 6D 0 -0.00500 0.00000 0.00000 -0.00365 0.00128
11 6D+1 0.00000 0.01082 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.01082 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 N 1S -0.03828 0.00000 0.00000 -0.00948 -0.00552
16 2S 0.08438 0.00000 0.00000 0.02719 0.00944
17 3S 0.00433 0.00000 0.00000 0.01372 0.00854
18 4PX 0.00000 0.10231 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.10231 0.00000 0.00000
20 4PZ -0.20866 0.00000 0.00000 -0.03569 -0.00006
21 5PX 0.00000 0.06505 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.06505 0.00000 0.00000
23 5PZ -0.10608 0.00000 0.00000 -0.01882 0.00189
24 6D 0 0.01816 0.00000 0.00000 0.00350 0.00025
25 6D+1 0.00000 -0.00928 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.00928 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00215
12 6D-1 0.00000 0.00215
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04273
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08702
17 3S 0.00000 0.00000 0.00000 0.00000 -0.10931
18 4PX 0.02035 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.02035 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02154
21 5PX 0.01294 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.01294 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02244
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00058
25 6D+1 -0.00185 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00185 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.22187
17 3S 0.22432 0.26677
18 4PX 0.00000 0.00000 0.19230
19 4PY 0.00000 0.00000 0.00000 0.19230
20 4PZ 0.04625 0.15240 0.00000 0.00000 0.29235
21 5PX 0.00000 0.00000 0.12228 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.12228 0.00000
23 5PZ 0.05490 0.11109 0.00000 0.00000 0.16080
24 6D 0 0.00258 -0.00536 0.00000 0.00000 -0.02077
25 6D+1 0.00000 0.00000 -0.01744 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.01744 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.07775
22 5PY 0.00000 0.07775
23 5PZ 0.00000 0.00000 0.09295
24 6D 0 0.00000 0.00000 -0.01063 0.00164
25 6D+1 -0.01109 0.00000 0.00000 0.00000 0.00158
26 6D-1 0.00000 -0.01109 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00158
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02583
2 2S -0.05330 0.15099
3 3S -0.03807 0.07496 0.03750
4 4PX 0.00000 0.00000 0.00000 0.16603
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16603
6 4PZ -0.03993 0.08532 0.04147 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09506 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09506
9 5PZ 0.00140 -0.00400 -0.00242 0.00000 0.00000
10 6D 0 -0.00353 0.00821 0.00385 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.01890 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01890
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 N 1S 0.01017 -0.01807 -0.00301 0.00000 0.00000
16 2S -0.02021 0.02972 0.00949 0.00000 0.00000
17 3S 0.01102 -0.03745 -0.02456 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.17868 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.17868
20 4PZ 0.07342 -0.16992 -0.08691 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.11362 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.11362
23 5PZ 0.03425 -0.08160 -0.04258 0.00000 0.00000
24 6D 0 -0.00545 0.01356 0.00677 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.01620 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01620
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.05542
7 5PX 0.00000 0.05443
8 5PY 0.00000 0.00000 0.05443
9 5PZ 0.00092 0.00000 0.00000 0.00153
10 6D 0 0.00629 0.00000 0.00000 0.00052 0.00083
11 6D+1 0.00000 0.01082 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.01082 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 N 1S -0.02882 0.00000 0.00000 -0.00599 -0.00590
16 2S 0.05579 0.00000 0.00000 0.01664 0.01060
17 3S 0.02158 0.00000 0.00000 0.02009 0.00784
18 4PX 0.00000 0.10231 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.10231 0.00000 0.00000
20 4PZ -0.07911 0.00000 0.00000 0.01211 -0.00531
21 5PX 0.00000 0.06505 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.06505 0.00000 0.00000
23 5PZ -0.03179 0.00000 0.00000 0.00859 -0.00112
24 6D 0 0.00745 0.00000 0.00000 -0.00046 0.00069
25 6D+1 0.00000 -0.00928 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.00928 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00215
12 6D-1 0.00000 0.00215
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 1.04241
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08605
17 3S 0.00000 0.00000 0.00000 0.00000 -0.10989
18 4PX 0.02035 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.02035 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02593
21 5PX 0.01294 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.01294 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02496
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00022
25 6D+1 -0.00185 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00185 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.21894
17 3S 0.22609 0.26571
18 4PX 0.00000 0.00000 0.19230
19 4PY 0.00000 0.00000 0.00000 0.19230
20 4PZ 0.05952 0.14439 0.00000 0.00000 0.23221
21 5PX 0.00000 0.00000 0.12228 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.12228 0.00000
23 5PZ 0.06251 0.10650 0.00000 0.00000 0.12632
24 6D 0 0.00148 -0.00470 0.00000 0.00000 -0.01580
25 6D+1 0.00000 0.00000 -0.01744 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.01744 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.07775
22 5PY 0.00000 0.07775
23 5PZ 0.00000 0.00000 0.07317
24 6D 0 0.00000 0.00000 -0.00778 0.00123
25 6D+1 -0.01109 0.00000 0.00000 0.00000 0.00158
26 6D-1 0.00000 -0.01109 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00158
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06585
2 2S -0.02939 0.39318
3 3S -0.02396 0.23621 0.30612
4 4PX 0.00000 0.00000 0.00000 0.33206
5 4PY 0.00000 0.00000 0.00000 0.00000 0.33206
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10091 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10091
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 N 1S 0.00000 -0.00103 0.00017 0.00000 0.00000
16 2S -0.00079 0.01055 -0.00256 0.00000 0.00000
17 3S 0.00145 -0.02752 -0.02073 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.04874 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.04874
20 4PZ -0.00540 0.07488 0.01034 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.07028 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.07028
23 5PZ -0.00822 0.07335 0.00958 0.00000 0.00000
24 6D 0 -0.00095 0.00582 0.00031 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00895 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00895
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.38995
7 5PX 0.00000 0.10886
8 5PY 0.00000 0.00000 0.10886
9 5PZ 0.05564 0.00000 0.00000 0.04106
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00211
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 N 1S -0.00439 0.00000 0.00000 -0.00174 -0.00167
16 2S 0.04859 0.00000 0.00000 0.02263 0.00859
17 3S 0.00840 0.00000 0.00000 0.02169 0.00339
18 4PX 0.00000 0.04216 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.04216 0.00000 0.00000
20 4PZ 0.09838 0.00000 0.00000 0.00127 0.00139
21 5PX 0.00000 0.08062 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.08062 0.00000 0.00000
23 5PZ 0.02423 0.00000 0.00000 -0.00079 0.00007
24 6D 0 0.00645 0.00000 0.00000 -0.00020 0.00003
25 6D+1 0.00000 0.00280 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00280 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 6D+1 0.00431
12 6D-1 0.00000 0.00431
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 N 1S 0.00000 0.00000 0.00000 0.00000 2.08513
16 2S 0.00000 0.00000 0.00000 0.00000 -0.03746
17 3S 0.00000 0.00000 0.00000 0.00000 -0.03984
18 4PX 0.01338 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.01338 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00869 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00869 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00153 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00153 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.44081
17 3S 0.35818 0.53248
18 4PX 0.00000 0.00000 0.38460
19 4PY 0.00000 0.00000 0.00000 0.38460
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52456
21 5PX 0.00000 0.00000 0.12769 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.12769 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.14992
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 5PX 0.15550
22 5PY 0.00000 0.15550
23 5PZ 0.00000 0.00000 0.16612
24 6D 0 0.00000 0.00000 0.00000 0.00286
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00316
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 6D-1 0.00316
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99859 0.99960 0.99900 0.00060
2 2S 0.73605 0.44402 0.29203 0.15199
3 3S 0.51549 0.39694 0.11854 0.27840
4 4PX 0.56094 0.28047 0.28047 0.00000
5 4PY 0.56094 0.28047 0.28047 0.00000
6 4PZ 0.62725 0.51238 0.11487 0.39751
7 5PX 0.33535 0.16767 0.16767 0.00000
8 5PY 0.33535 0.16767 0.16767 0.00000
9 5PZ 0.13956 0.11669 0.02288 0.09381
10 6D 0 0.01390 0.00649 0.00741 -0.00093
11 6D+1 0.02791 0.01395 0.01395 0.00000
12 6D-1 0.02791 0.01395 0.01395 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 N 1S 1.99919 0.99961 0.99959 0.00002
16 2S 0.84854 0.42570 0.42284 0.00286
17 3S 0.83751 0.42067 0.41684 0.00383
18 4PX 0.61658 0.30829 0.30829 0.00000
19 4PY 0.61658 0.30829 0.30829 0.00000
20 4PZ 0.85534 0.46884 0.38650 0.08233
21 5PX 0.44278 0.22139 0.22139 0.00000
22 5PY 0.44278 0.22139 0.22139 0.00000
23 5PZ 0.41427 0.20161 0.21266 -0.01105
24 6D 0 0.01432 0.00747 0.00685 0.00062
25 6D+1 0.01644 0.00822 0.00822 0.00000
26 6D-1 0.01644 0.00822 0.00822 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 C 4.969366 0.909870
2 N 0.909870 6.210894
Atomic-Atomic Spin Densities.
1 2
1 C 0.960401 -0.039016
2 N -0.039016 0.117632
Mulliken charges and spin densities:
1 2
1 C 0.120764 0.921384
2 N -0.120764 0.078616
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.120764 0.921384
2 N -0.120764 0.078616
Electronic spatial extent (au): <R**2>= 39.6587
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.1755 Tot= 2.1755
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.0076 YY= -11.0076 ZZ= -10.1044
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.3010 YY= -0.3010 ZZ= 0.6021
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6199 XYY= 0.0000
XXY= 0.0000 XXZ= 0.1159 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.1159 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -10.6308 YYYY= -10.6308 ZZZZ= -31.8273 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.5436 XXZZ= -6.9075 YYZZ= -6.9075
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.900501860234D+01 E-N=-2.539258558670D+02 KE= 9.195102169855D+01
Symmetry A1 KE= 8.647343987344D+01
Symmetry A2 KE= 1.476244438757D-51
Symmetry B1 KE= 2.738790912554D+00
Symmetry B2 KE= 2.738790912554D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.636782 22.135712
2 O -11.372849 16.039040
3 O -1.268598 2.236580
4 O -0.725470 2.043083
5 O -0.585268 1.369395
6 O -0.519785 1.369395
7 O -0.519785 1.564610
8 V 0.157612 1.360516
9 V 0.157612 1.360516
10 V 0.372638 0.874241
11 V 0.646230 1.934408
12 V 0.646230 1.934408
13 V 0.650681 1.905248
14 V 0.865189 1.910504
15 V 1.022122 2.742124
16 V 1.032645 2.742124
17 V 1.032645 3.219637
18 V 1.302587 1.914462
19 V 1.302587 1.914462
20 V 1.478621 2.505176
21 V 1.478621 2.505176
22 V 1.558232 2.900555
23 V 2.160615 2.953693
24 V 2.160615 2.953693
25 V 2.238814 4.457641
26 V 2.672058 3.627731
27 V 2.672058 3.627731
28 V 3.095781 4.935638
Total kinetic energy from orbitals= 9.351563218629D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.81920 920.93817 328.61363 307.19191
2 N(14) 0.03182 10.28003 3.66817 3.42905
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.432717 -0.432717 0.865434
2 Atom -0.196562 -0.196562 0.393125
--------------------------------------------------------
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 -0.4327 -58.066 -20.720 -19.369 1.0000 0.0000 0.0000
1 C(13) Bbb -0.4327 -58.066 -20.720 -19.369 0.0000 1.0000 0.0000
Bcc 0.8654 116.133 41.439 38.738 0.0000 0.0000 1.0000
Baa -0.1966 -7.581 -2.705 -2.529 0.0000 1.0000 0.0000
2 N(14) Bbb -0.1966 -7.581 -2.705 -2.529 1.0000 0.0000 0.0000
Bcc 0.3931 15.162 5.410 5.057 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:50:38 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\C1N1(2)\LOOS\25-Mar-2019
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\N,1,1.16945125\\V
ersion=ES64L-G09RevD.01\State=2-SG\HF=-92.1964327\MP2=-92.4652697\MP3=
-92.4620144\PUHF=-92.1964327\PMP2-0=-92.4652697\MP4SDQ=-92.4741324\CCS
D=-92.4765994\CCSD(T)=-92.4903442\RMSD=1.062e-09\PG=C*V [C*(C1N1)]\\@
FLOATING POINT NUMBERS ARE LIKE SANDPILES:
EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND
AND YOU PICK UP A LITTLE DIRT.
Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:50:38 2019.
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