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

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=HCN.inp
Output=HCN.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39916.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39917.
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 23:58:24 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
N 1 AB
X 1 1. 2 90.
H 1 AH 3 90. 2 180. 0
Variables:
AB 1.15174
AH 1.06659
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 12 14 1
AtmWgt= 12.0000000 14.0030740 1.0078250
NucSpn= 0 2 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 2.0440000 0.0000000
NMagM= 0.0000000 0.4037610 2.7928460
AtZNuc= 6.0000000 7.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:58:24 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 1.151742
3 1 0 0.000000 0.000000 -1.066588
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 N 1.151742 0.000000
3 H 1.066588 2.218330 0.000000
Stoichiometry CHN
Framework group C*V[C*(HCN)]
Deg. of freedom 2
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 -0.499686
2 7 0 0.000000 0.000000 0.652056
3 1 0 0.000000 0.000000 -1.566274
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 44.5944070 44.5944070
Leave Link 202 at Mon Mar 25 23:58:24 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 49 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -0.944269888159
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 -0.944269888159
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 -0.944269888159
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -0.944269888159
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 -0.944269888159
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -0.944269888159
0.5500000000D+00 0.1000000000D+01
Atom N2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 1.232206897508
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 1.232206897508
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 1.232206897508
0.2248000000D+00 0.1000000000D+01
Atom N2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 1.232206897508
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 1.232206897508
0.2185000000D+00 0.1000000000D+01
Atom N2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 1.232206897508
0.8170000000D+00 0.1000000000D+01
Atom H3 Shell 13 S 3 bf 29 - 29 0.000000000000 0.000000000000 -2.959828953603
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.959828953603
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.959828953603
0.7270000000D+00 0.1000000000D+01
There are 19 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 17 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.
33 basis functions, 73 primitive gaussians, 35 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 23.9439169600 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 3 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 23:58:24 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 33 RedAO= T EigKep= 1.53D-02 NBF= 17 2 7 7
NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 7 7
Leave Link 302 at Mon Mar 25 23:58:24 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 23:58:24 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -92.9198778393254
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI)
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI)
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Mon Mar 25 23:58:24 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=1021694.
IVT= 22756 IEndB= 22756 NGot= 33554432 MDV= 33441628
LenX= 33441628 LenY= 33439962
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= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -92.8270905732821
DIIS: error= 4.05D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -92.8270905732821 IErMin= 1 ErrMin= 4.05D-02
ErrMax= 4.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-02 BMatP= 7.15D-02
IDIUse=3 WtCom= 5.95D-01 WtEn= 4.05D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.617 Goal= None Shift= 0.000
GapD= 0.617 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=7.17D-03 MaxDP=7.65D-02 OVMax= 1.06D-01
Cycle 2 Pass 1 IDiag 1:
E= -92.8708595791217 Delta-E= -0.043769005840 Rises=F Damp=F
DIIS: error= 2.06D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -92.8708595791217 IErMin= 2 ErrMin= 2.06D-02
ErrMax= 2.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-02 BMatP= 7.15D-02
IDIUse=3 WtCom= 7.94D-01 WtEn= 2.06D-01
Coeff-Com: 0.255D+00 0.745D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.203D+00 0.797D+00
Gap= 0.685 Goal= None Shift= 0.000
RMSDP=3.31D-03 MaxDP=3.22D-02 DE=-4.38D-02 OVMax= 5.19D-02
Cycle 3 Pass 1 IDiag 1:
E= -92.8804628744993 Delta-E= -0.009603295378 Rises=F Damp=F
DIIS: error= 8.92D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -92.8804628744993 IErMin= 3 ErrMin= 8.92D-03
ErrMax= 8.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 1.48D-02
IDIUse=3 WtCom= 9.11D-01 WtEn= 8.92D-02
Coeff-Com: -0.368D-02 0.310D+00 0.694D+00
Coeff-En: 0.000D+00 0.869D-01 0.913D+00
Coeff: -0.335D-02 0.290D+00 0.713D+00
Gap= 0.675 Goal= None Shift= 0.000
RMSDP=1.13D-03 MaxDP=1.29D-02 DE=-9.60D-03 OVMax= 2.15D-02
Cycle 4 Pass 1 IDiag 1:
E= -92.8833055832509 Delta-E= -0.002842708752 Rises=F Damp=F
DIIS: error= 1.59D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -92.8833055832509 IErMin= 4 ErrMin= 1.59D-03
ErrMax= 1.59D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-05 BMatP= 3.36D-03
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.59D-02
Coeff-Com: -0.113D-01 0.427D-02 0.156D+00 0.851D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.111D-01 0.420D-02 0.154D+00 0.853D+00
Gap= 0.673 Goal= None Shift= 0.000
RMSDP=2.58D-04 MaxDP=1.95D-03 DE=-2.84D-03 OVMax= 2.66D-03
Cycle 5 Pass 1 IDiag 1:
E= -92.8833922144910 Delta-E= -0.000086631240 Rises=F Damp=F
DIIS: error= 3.00D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -92.8833922144910 IErMin= 5 ErrMin= 3.00D-04
ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-06 BMatP= 9.26D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03
Coeff-Com: 0.286D-02-0.134D-01-0.614D-01-0.205D+00 0.128D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.285D-02-0.134D-01-0.612D-01-0.204D+00 0.128D+01
Gap= 0.674 Goal= None Shift= 0.000
RMSDP=1.03D-04 MaxDP=8.96D-04 DE=-8.66D-05 OVMax= 7.99D-04
Cycle 6 Pass 1 IDiag 1:
E= -92.8833943246618 Delta-E= -0.000002110171 Rises=F Damp=F
DIIS: error= 3.44D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -92.8833943246618 IErMin= 6 ErrMin= 3.44D-05
ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-08 BMatP= 1.15D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.453D-03 0.227D-02 0.113D-01 0.288D-01-0.252D+00 0.121D+01
Coeff: -0.453D-03 0.227D-02 0.113D-01 0.288D-01-0.252D+00 0.121D+01
Gap= 0.674 Goal= None Shift= 0.000
RMSDP=1.11D-05 MaxDP=1.20D-04 DE=-2.11D-06 OVMax= 8.54D-05
Cycle 7 Pass 1 IDiag 1:
E= -92.8833943522157 Delta-E= -0.000000027554 Rises=F Damp=F
DIIS: error= 5.47D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -92.8833943522157 IErMin= 7 ErrMin= 5.47D-06
ErrMax= 5.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-10 BMatP= 1.90D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.648D-04-0.293D-03-0.143D-02-0.449D-02 0.417D-01-0.351D+00
Coeff-Com: 0.132D+01
Coeff: 0.648D-04-0.293D-03-0.143D-02-0.449D-02 0.417D-01-0.351D+00
Coeff: 0.132D+01
Gap= 0.674 Goal= None Shift= 0.000
RMSDP=1.38D-06 MaxDP=1.45D-05 DE=-2.76D-08 OVMax= 1.55D-05
Cycle 8 Pass 1 IDiag 1:
E= -92.8833943534437 Delta-E= -0.000000001228 Rises=F Damp=F
DIIS: error= 1.28D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -92.8833943534437 IErMin= 8 ErrMin= 1.28D-06
ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-11 BMatP= 8.38D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.850D-05 0.140D-04 0.174D-03 0.432D-03-0.608D-02 0.911D-01
Coeff-Com: -0.509D+00 0.142D+01
Coeff: -0.850D-05 0.140D-04 0.174D-03 0.432D-03-0.608D-02 0.911D-01
Coeff: -0.509D+00 0.142D+01
Gap= 0.674 Goal= None Shift= 0.000
RMSDP=3.92D-07 MaxDP=3.82D-06 DE=-1.23D-09 OVMax= 4.16D-06
Cycle 9 Pass 1 IDiag 1:
E= -92.8833943534927 Delta-E= -0.000000000049 Rises=F Damp=F
DIIS: error= 6.19D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -92.8833943534927 IErMin= 9 ErrMin= 6.19D-08
ErrMax= 6.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-13 BMatP= 3.33D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.135D-05 0.514D-06-0.240D-04-0.437D-04 0.100D-02-0.189D-01
Coeff-Com: 0.113D+00-0.358D+00 0.126D+01
Coeff: 0.135D-05 0.514D-06-0.240D-04-0.437D-04 0.100D-02-0.189D-01
Coeff: 0.113D+00-0.358D+00 0.126D+01
Gap= 0.674 Goal= None Shift= 0.000
RMSDP=4.61D-08 MaxDP=4.53D-07 DE=-4.90D-11 OVMax= 3.27D-07
Cycle 10 Pass 1 IDiag 1:
E= -92.8833943534927 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 9.11D-09 at cycle 10 NSaved= 10.
NSaved=10 IEnMin= 9 EnMin= -92.8833943534927 IErMin=10 ErrMin= 9.11D-09
ErrMax= 9.11D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-15 BMatP= 1.09D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.164D-06-0.415D-06 0.213D-05 0.149D-05-0.123D-03 0.291D-02
Coeff-Com: -0.184D-01 0.636D-01-0.313D+00 0.126D+01
Coeff: -0.164D-06-0.415D-06 0.213D-05 0.149D-05-0.123D-03 0.291D-02
Coeff: -0.184D-01 0.636D-01-0.313D+00 0.126D+01
Gap= 0.674 Goal= None Shift= 0.000
RMSDP=3.77D-09 MaxDP=4.39D-08 DE= 5.68D-14 OVMax= 3.11D-08
SCF Done: E(ROHF) = -92.8833943535 A.U. after 10 cycles
NFock= 10 Conv=0.38D-08 -V/T= 2.0022
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.267901561722D+01 PE=-2.653195264847D+02 EE= 5.581319955394D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:58:25 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>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.09D-04
Largest core mixing into a valence orbital is 4.04D-05
Largest valence mixing into a core orbital is 1.09D-04
Largest core mixing into a valence orbital is 4.04D-05
Range of M.O.s used for correlation: 3 33
NBasis= 33 NAE= 7 NBE= 7 NFC= 2 NFV= 0
NROrb= 31 NOA= 5 NOB= 5 NVA= 26 NVB= 26
Singles contribution to E2= -0.2579353024D-16
Leave Link 801 at Mon Mar 25 23:58:25 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= 33363819
LASXX= 17016 LTotXX= 17016 LenRXX= 17016
LTotAB= 19855 MaxLAS= 97650 LenRXY= 97650
NonZer= 104625 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 835562
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= 5 LenV= 33363819
LASXX= 17016 LTotXX= 17016 LenRXX= 97650
LTotAB= 13908 MaxLAS= 97650 LenRXY= 13908
NonZer= 104625 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 832454
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 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.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1405093316D-01 E2= -0.3632423032D-01
alpha-beta T2 = 0.8080673814D-01 E2= -0.2112018414D+00
beta-beta T2 = 0.1405093316D-01 E2= -0.3632423032D-01
ANorm= 0.1053047295D+01
E2 = -0.2838503020D+00 EUMP2 = -0.93167244655491D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.92883394353D+02 E(PMP2)= -0.93167244655D+02
Leave Link 804 at Mon Mar 25 23:58:25 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=981222.
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= 561 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= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= 0.85450307D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 6.4345612D-02 conv= 1.00D-05.
RLE energy= -0.2778692790
E3= -0.24352686D-02 EROMP3= -0.93169679924D+02
E4(SDQ)= -0.68902032D-02 ROMP4(SDQ)= -0.93176570127D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.27774054 E(Corr)= -93.161134893
NORM(A)= 0.10503889D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.5761692D-01 conv= 1.00D-05.
RLE energy= -0.2783123281
DE(Corr)= -0.27994350 E(CORR)= -93.163337851 Delta=-2.20D-03
NORM(A)= 0.10503358D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.9620269D-01 conv= 1.00D-05.
RLE energy= -0.2871334383
DE(Corr)= -0.28204525 E(CORR)= -93.165439601 Delta=-2.10D-03
NORM(A)= 0.10550112D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.3317117D-01 conv= 1.00D-05.
RLE energy= -0.2941440409
DE(Corr)= -0.28793728 E(CORR)= -93.171331633 Delta=-5.89D-03
NORM(A)= 0.10618395D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.7306870D-02 conv= 1.00D-05.
RLE energy= -0.2923979781
DE(Corr)= -0.29415393 E(CORR)= -93.177548286 Delta=-6.22D-03
NORM(A)= 0.10601390D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.6111568D-02 conv= 1.00D-05.
RLE energy= -0.2929519250
DE(Corr)= -0.29238063 E(CORR)= -93.175774988 Delta= 1.77D-03
NORM(A)= 0.10607901D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.0761581D-03 conv= 1.00D-05.
RLE energy= -0.2929472211
DE(Corr)= -0.29295515 E(CORR)= -93.176349503 Delta=-5.75D-04
NORM(A)= 0.10607912D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.6624157D-04 conv= 1.00D-05.
RLE energy= -0.2929557993
DE(Corr)= -0.29295670 E(CORR)= -93.176351057 Delta=-1.55D-06
NORM(A)= 0.10607941D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 7.7244901D-05 conv= 1.00D-05.
RLE energy= -0.2929548690
DE(Corr)= -0.29295450 E(CORR)= -93.176348857 Delta= 2.20D-06
NORM(A)= 0.10607937D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.1104379D-05 conv= 1.00D-05.
RLE energy= -0.2929549033
DE(Corr)= -0.29295486 E(CORR)= -93.176349217 Delta=-3.59D-07
NORM(A)= 0.10607938D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 8.0457246D-06 conv= 1.00D-05.
RLE energy= -0.2929549482
DE(Corr)= -0.29295491 E(CORR)= -93.176349267 Delta=-5.00D-08
NORM(A)= 0.10607938D+01
CI/CC converged in 11 iterations to DelEn=-5.00D-08 Conv= 1.00D-07 ErrA1= 8.05D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 6 6 10 10 -0.101355D+00
ABAB 7 7 9 9 -0.101355D+00
Largest amplitude= 1.01D-01
Time for triples= 12.39 seconds.
T4(CCSD)= -0.12493249D-01
T5(CCSD)= 0.67489801D-03
CCSD(T)= -0.93188167617D+02
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 15.6
(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) (SG) (PI) (PI)
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
(PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI)
(DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -15.60307 -11.29776 -1.23668 -0.80737 -0.57732
Alpha occ. eigenvalues -- -0.49243 -0.49243
Alpha virt. eigenvalues -- 0.18138 0.18978 0.18978 0.34318 0.67129
Alpha virt. eigenvalues -- 0.67129 0.74660 0.87440 0.93259 1.05108
Alpha virt. eigenvalues -- 1.05108 1.30410 1.32960 1.32960 1.33060
Alpha virt. eigenvalues -- 1.33060 1.68704 2.00565 2.00565 2.18817
Alpha virt. eigenvalues -- 2.18817 2.39249 2.89471 2.89471 3.17573
Alpha virt. eigenvalues -- 3.43586
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.60307 -11.29776 -1.23668 -0.80737 -0.57732
1 1 C 1S 0.00016 0.99710 -0.14547 -0.12341 0.05768
2 2S -0.00059 0.01804 0.27570 0.25507 -0.12994
3 3S 0.00234 -0.00116 0.13326 0.23491 0.02272
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ -0.00068 -0.00066 0.21157 -0.32505 -0.26175
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00403 0.00297 -0.00426 -0.08683 0.04713
10 6D 0 -0.00157 0.00333 0.02510 0.00776 0.01127
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 0.99743 -0.00108 -0.17861 0.06965 -0.10304
16 2S 0.01693 -0.00055 0.36333 -0.15397 0.23615
17 3S -0.00826 -0.00366 0.29452 -0.15618 0.33730
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
20 4PZ -0.00290 0.00032 -0.18796 -0.01678 0.50481
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00231 0.00155 -0.04301 -0.02814 0.31783
24 6D 0 0.00097 0.00020 0.02578 0.00024 -0.03169
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
29 3 H 1S 0.00136 -0.00254 0.04182 0.39882 0.11404
30 2S 0.00165 0.00214 -0.01392 0.07344 0.08913
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00048 -0.00181 0.01270 0.03868 -0.00237
6 7 8 9 10
O O V V V
Eigenvalues -- -0.49243 -0.49243 0.18138 0.18978 0.18978
1 1 C 1S 0.00000 0.00000 0.09617 0.00000 0.00000
2 2S 0.00000 0.00000 -0.08423 0.00000 0.00000
3 3S 0.00000 0.00000 -1.60161 0.00000 0.00000
4 4PX 0.40268 0.00000 0.00000 0.34186 0.00000
5 4PY 0.00000 0.40268 0.00000 0.00000 0.34186
6 4PZ 0.00000 0.00000 0.21432 0.00000 0.00000
7 5PX 0.24657 0.00000 0.00000 0.79362 0.00000
8 5PY 0.00000 0.24657 0.00000 0.00000 0.79362
9 5PZ 0.00000 0.00000 1.02140 0.00000 0.00000
10 6D 0 0.00000 0.00000 -0.01873 0.00000 0.00000
11 6D+1 0.04337 0.00000 0.00000 -0.04486 0.00000
12 6D-1 0.00000 0.04337 0.00000 0.00000 -0.04486
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 -0.00866 0.00000 0.00000
16 2S 0.00000 0.00000 0.08881 0.00000 0.00000
17 3S 0.00000 0.00000 -0.32791 0.00000 0.00000
18 4PX 0.43058 0.00000 0.00000 -0.39154 0.00000
19 4PY 0.00000 0.43058 0.00000 0.00000 -0.39154
20 4PZ 0.00000 0.00000 -0.10671 0.00000 0.00000
21 5PX 0.27108 0.00000 0.00000 -0.68234 0.00000
22 5PY 0.00000 0.27108 0.00000 0.00000 -0.68234
23 5PZ 0.00000 0.00000 -0.06705 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00854 0.00000 0.00000
25 6D+1 -0.03950 0.00000 0.00000 -0.00386 0.00000
26 6D-1 0.00000 -0.03950 0.00000 0.00000 -0.00386
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
29 3 H 1S 0.00000 0.00000 0.07185 0.00000 0.00000
30 2S 0.00000 0.00000 2.32183 0.00000 0.00000
31 3PX 0.01719 0.00000 0.00000 0.04148 0.00000
32 3PY 0.00000 0.01719 0.00000 0.00000 0.04148
33 3PZ 0.00000 0.00000 0.02185 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.34318 0.67129 0.67129 0.74660 0.87440
1 1 C 1S 0.03189 0.00000 0.00000 -0.07371 0.00587
2 2S 0.06843 0.00000 0.00000 0.05487 0.13216
3 3S -2.24772 0.00000 0.00000 -1.50661 2.13922
4 4PX 0.00000 -0.99661 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.99661 0.00000 0.00000
6 4PZ 0.00021 0.00000 0.00000 0.01319 0.76185
7 5PX 0.00000 1.03164 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 1.03164 0.00000 0.00000
9 5PZ -2.51527 0.00000 0.00000 -2.46980 -1.28853
10 6D 0 -0.04814 0.00000 0.00000 -0.43341 0.09920
11 6D+1 0.00000 -0.02916 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.02916 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 -0.11346 0.00000 0.00000 -0.03480 0.05418
16 2S 0.05735 0.00000 0.00000 0.13195 -0.10552
17 3S 3.07401 0.00000 0.00000 2.50586 -0.46898
18 4PX 0.00000 -0.06172 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 -0.06172 0.00000 0.00000
20 4PZ -0.11827 0.00000 0.00000 0.33954 -0.27408
21 5PX 0.00000 0.02022 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.02022 0.00000 0.00000
23 5PZ -1.11215 0.00000 0.00000 -1.10631 1.51260
24 6D 0 0.06561 0.00000 0.00000 0.11234 0.04836
25 6D+1 0.00000 0.08341 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.08341 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
29 3 H 1S 0.42183 0.00000 0.00000 -0.91443 -0.29467
30 2S -1.26068 0.00000 0.00000 -0.30723 -1.27826
31 3PX 0.00000 -0.04475 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 -0.04475 0.00000 0.00000
33 3PZ 0.01602 0.00000 0.00000 0.23646 -0.16201
16 17 18 19 20
V V V V V
Eigenvalues -- 0.93259 1.05108 1.05108 1.30410 1.32960
1 1 C 1S 0.00579 0.00000 0.00000 -0.04169 0.00000
2 2S -1.56841 0.00000 0.00000 0.47300 0.00000
3 3S 2.41425 0.00000 0.00000 -0.75218 0.00000
4 4PX 0.00000 0.00000 0.21714 0.00000 0.04160
5 4PY 0.00000 0.21714 0.00000 0.00000 0.00000
6 4PZ 0.21223 0.00000 0.00000 0.53510 0.00000
7 5PX 0.00000 0.00000 -0.66955 0.00000 0.39309
8 5PY 0.00000 -0.66955 0.00000 0.00000 0.00000
9 5PZ -1.50727 0.00000 0.00000 0.63923 0.00000
10 6D 0 0.22363 0.00000 0.00000 -0.32964 0.00000
11 6D+1 0.00000 0.00000 -0.28767 0.00000 0.61061
12 6D-1 0.00000 -0.28767 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 -0.05243 0.00000 0.00000 0.05907 0.00000
16 2S 0.10964 0.00000 0.00000 -0.31667 0.00000
17 3S 0.36917 0.00000 0.00000 -0.07875 0.00000
18 4PX 0.00000 0.00000 -0.94032 0.00000 -0.30317
19 4PY 0.00000 -0.94032 0.00000 0.00000 0.00000
20 4PZ 0.22491 0.00000 0.00000 0.70096 0.00000
21 5PX 0.00000 0.00000 1.37158 0.00000 -0.25467
22 5PY 0.00000 1.37158 0.00000 0.00000 0.00000
23 5PZ -0.52926 0.00000 0.00000 -0.41902 0.00000
24 6D 0 -0.08248 0.00000 0.00000 0.18752 0.00000
25 6D+1 0.00000 0.00000 -0.00444 0.00000 -0.11119
26 6D-1 0.00000 -0.00444 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
29 3 H 1S -0.11198 0.00000 0.00000 0.92514 0.00000
30 2S -1.85192 0.00000 0.00000 0.10923 0.00000
31 3PX 0.00000 0.00000 -0.06807 0.00000 -0.59342
32 3PY 0.00000 -0.06807 0.00000 0.00000 0.00000
33 3PZ -0.29109 0.00000 0.00000 -0.23153 0.00000
21 22 23 24 25
V V V V V
Eigenvalues -- 1.32960 1.33060 1.33060 1.68704 2.00565
1 1 C 1S 0.00000 0.00000 0.00000 -0.01875 0.00000
2 2S 0.00000 0.00000 0.00000 -0.47316 0.00000
3 3S 0.00000 0.00000 0.00000 -2.81981 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.28899
5 4PY 0.04160 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 -0.25191 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.23117
8 5PY 0.39309 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -3.37329 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.62113 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.68116
12 6D-1 0.61061 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.93962 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.93962 0.00000 0.00000
15 2 N 1S 0.00000 0.00000 0.00000 -0.03198 0.00000
16 2S 0.00000 0.00000 0.00000 -1.68791 0.00000
17 3S 0.00000 0.00000 0.00000 6.17236 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 -0.34141
19 4PY -0.30317 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 -0.39518 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 0.20268
22 5PY -0.25467 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 -1.64871 0.00000
24 6D 0 0.00000 0.00000 0.00000 -0.13913 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.39591
26 6D-1 -0.11119 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.20403 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.20403 0.00000 0.00000
29 3 H 1S 0.00000 0.00000 0.00000 -0.03629 0.00000
30 2S 0.00000 0.00000 0.00000 -1.22676 0.00000
31 3PX 0.00000 0.00000 0.00000 0.00000 0.94943
32 3PY -0.59342 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.02757 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 2.00565 2.18817 2.18817 2.39249 2.89471
1 1 C 1S 0.00000 0.00000 0.00000 -0.06504 0.00000
2 2S 0.00000 0.00000 0.00000 -0.92467 0.00000
3 3S 0.00000 0.00000 0.00000 -1.19182 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.34810
5 4PY -0.28899 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.88507 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.21610
8 5PY -0.23117 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 -0.77341 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.12574 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 1.21901
12 6D-1 0.68116 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 -0.39679 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 -0.39679 0.00000 0.00000
15 2 N 1S 0.00000 0.00000 0.00000 -0.02713 0.00000
16 2S 0.00000 0.00000 0.00000 -1.05723 0.00000
17 3S 0.00000 0.00000 0.00000 2.07722 0.00000
18 4PX 0.00000 0.00000 0.00000 0.00000 -0.26847
19 4PY -0.34141 0.00000 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.39730 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00000 -0.51186
22 5PY 0.20268 0.00000 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 -0.91348 0.00000
24 6D 0 0.00000 0.00000 0.00000 0.21233 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 1.21764
26 6D-1 -0.39591 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.99935 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.99935 0.00000 0.00000
29 3 H 1S 0.00000 0.00000 0.00000 0.44222 0.00000
30 2S 0.00000 0.00000 0.00000 0.13468 0.00000
31 3PX 0.00000 0.00000 0.00000 0.00000 0.54180
32 3PY 0.94943 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 1.24197 0.00000
31 32 33
V V V
Eigenvalues -- 2.89471 3.17573 3.43586
1 1 C 1S 0.00000 -0.09899 0.09820
2 2S 0.00000 -1.45936 -0.97133
3 3S 0.00000 -1.67201 -1.64124
4 4PX 0.00000 0.00000 0.00000
5 4PY 0.34810 0.00000 0.00000
6 4PZ 0.00000 -1.34529 0.40429
7 5PX 0.00000 0.00000 0.00000
8 5PY 0.21610 0.00000 0.00000
9 5PZ 0.00000 -1.22983 1.16012
10 6D 0 0.00000 -0.46086 -2.30808
11 6D+1 0.00000 0.00000 0.00000
12 6D-1 1.21901 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 -0.06946 0.10869
16 2S 0.00000 -0.38675 1.59975
17 3S 0.00000 3.45139 -0.71609
18 4PX 0.00000 0.00000 0.00000
19 4PY -0.26847 0.00000 0.00000
20 4PZ 0.00000 -0.57195 -1.01139
21 5PX 0.00000 0.00000 0.00000
22 5PY -0.51186 0.00000 0.00000
23 5PZ 0.00000 -1.68878 0.20273
24 6D 0 0.00000 1.39363 0.20136
25 6D+1 0.00000 0.00000 0.00000
26 6D-1 1.21764 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 -0.02214 2.33096
30 2S 0.00000 -0.35309 0.93593
31 3PX 0.00000 0.00000 0.00000
32 3PY 0.54180 0.00000 0.00000
33 3PZ 0.00000 -0.08021 1.44606
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03392
2 2S -0.06109 0.15828
3 3S -0.04822 0.09368 0.07347
4 4PX 0.00000 0.00000 0.00000 0.16215
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16215
6 4PZ -0.00642 0.00942 -0.05411 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09929 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09929
9 5PZ 0.01702 -0.02940 -0.01989 0.00000 0.00000
10 6D 0 -0.00064 0.00749 0.00542 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.01747 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01747
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 0.01053 -0.01869 -0.00745 0.00000 0.00000
16 2S -0.02078 0.03019 0.01765 0.00000 0.00000
17 3S -0.00777 -0.00253 0.01021 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.17339 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.17339
20 4PZ 0.05885 -0.12169 -0.01753 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.10916 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10916
23 5PZ 0.02961 -0.06031 -0.00512 0.00000 0.00000
24 6D 0 -0.00541 0.01129 0.00277 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.01591 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01591
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
29 3 H 1S -0.05126 0.09839 0.10186 0.00000 0.00000
30 2S 0.00024 0.00335 0.01742 0.00000 0.00000
31 3PX 0.00000 0.00000 0.00000 0.00692 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00692
33 3PZ -0.00857 0.01364 0.01073 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.21893
7 5PX 0.00000 0.06080
8 5PY 0.00000 0.00000 0.06080
9 5PZ 0.01498 0.00000 0.00000 0.00980
10 6D 0 -0.00016 0.00000 0.00000 -0.00025 0.00083
11 6D+1 0.00000 0.01069 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.01069 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 -0.03413 0.00000 0.00000 -0.00613 -0.00668
16 2S 0.06510 0.00000 0.00000 0.02302 0.01056
17 3S 0.02480 0.00000 0.00000 0.02816 0.00998
18 4PX 0.00000 0.10617 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.10617 0.00000 0.00000
20 4PZ -0.16644 0.00000 0.00000 0.02604 0.00085
21 5PX 0.00000 0.06684 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.06684 0.00000 0.00000
23 5PZ -0.08315 0.00000 0.00000 0.01762 0.00229
24 6D 0 0.01367 0.00000 0.00000 -0.00162 0.00029
25 6D+1 0.00000 -0.00974 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.00974 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
29 3 H 1S -0.15064 0.00000 0.00000 -0.02944 0.00542
30 2S -0.05015 0.00000 0.00000 -0.00210 0.00123
31 3PX 0.00000 0.00424 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00424 0.00000 0.00000
33 3PZ -0.00927 0.00000 0.00000 -0.00353 0.00059
11 12 13 14 15
11 6D+1 0.00188
12 6D-1 0.00000 0.00188
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 1.04224
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08307
17 3S 0.00000 0.00000 0.00000 0.00000 -0.10647
18 4PX 0.01868 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.01868 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02251
21 5PX 0.01176 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.01176 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02472
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00035
25 6D+1 -0.00171 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00171 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
29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00992
30 2S 0.00000 0.00000 0.00000 0.00000 0.00006
31 3PX 0.00075 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00075 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115
16 17 18 19 20
16 2S 0.21177
17 3S 0.21057 0.22498
18 4PX 0.00000 0.00000 0.18540
19 4PY 0.00000 0.00000 0.00000 0.18540
20 4PZ 0.05345 0.11755 0.00000 0.00000 0.29045
21 5PX 0.00000 0.00000 0.11672 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.11672 0.00000
23 5PZ 0.06380 0.09890 0.00000 0.00000 0.16899
24 6D 0 0.00186 -0.00314 0.00000 0.00000 -0.02085
25 6D+1 0.00000 0.00000 -0.01701 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.01701 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
29 3 H 1S -0.01926 -0.01151 0.00000 0.00000 0.04301
30 2S 0.00471 0.01447 0.00000 0.00000 0.04637
31 3PX 0.00000 0.00000 0.00740 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00740 0.00000
33 3PZ -0.00189 -0.00309 0.00000 0.00000 -0.00423
21 22 23 24 25
21 5PX 0.07349
22 5PY 0.00000 0.07349
23 5PZ 0.00000 0.00000 0.10366
24 6D 0 0.00000 0.00000 -0.01119 0.00167
25 6D+1 -0.01071 0.00000 0.00000 0.00000 0.00156
26 6D-1 0.00000 -0.01071 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
29 3 H 1S 0.00000 0.00000 0.02322 -0.00244 0.00000
30 2S 0.00000 0.00000 0.02687 -0.00316 0.00000
31 3PX 0.00466 0.00000 0.00000 0.00000 -0.00068
32 3PY 0.00000 0.00466 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 -0.00239 0.00041 0.00000
26 27 28 29 30
26 6D-1 0.00156
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.00000 0.00000 0.17382
30 2S 0.00000 0.00000 0.00000 0.03887 0.01354
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY -0.00068 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.01569 0.00245
31 32 33
31 3PX 0.00030
32 3PY 0.00000 0.00030
33 3PZ 0.00000 0.00000 0.00167
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03392
2 2S -0.06109 0.15828
3 3S -0.04822 0.09368 0.07347
4 4PX 0.00000 0.00000 0.00000 0.16215
5 4PY 0.00000 0.00000 0.00000 0.00000 0.16215
6 4PZ -0.00642 0.00942 -0.05411 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09929 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09929
9 5PZ 0.01702 -0.02940 -0.01989 0.00000 0.00000
10 6D 0 -0.00064 0.00749 0.00542 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.01747 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01747
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 0.01053 -0.01869 -0.00745 0.00000 0.00000
16 2S -0.02078 0.03019 0.01765 0.00000 0.00000
17 3S -0.00777 -0.00253 0.01021 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.17339 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.17339
20 4PZ 0.05885 -0.12169 -0.01753 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.10916 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.10916
23 5PZ 0.02961 -0.06031 -0.00512 0.00000 0.00000
24 6D 0 -0.00541 0.01129 0.00277 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 -0.01591 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01591
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
29 3 H 1S -0.05126 0.09839 0.10186 0.00000 0.00000
30 2S 0.00024 0.00335 0.01742 0.00000 0.00000
31 3PX 0.00000 0.00000 0.00000 0.00692 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00692
33 3PZ -0.00857 0.01364 0.01073 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.21893
7 5PX 0.00000 0.06080
8 5PY 0.00000 0.00000 0.06080
9 5PZ 0.01498 0.00000 0.00000 0.00980
10 6D 0 -0.00016 0.00000 0.00000 -0.00025 0.00083
11 6D+1 0.00000 0.01069 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.01069 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 -0.03413 0.00000 0.00000 -0.00613 -0.00668
16 2S 0.06510 0.00000 0.00000 0.02302 0.01056
17 3S 0.02480 0.00000 0.00000 0.02816 0.00998
18 4PX 0.00000 0.10617 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.10617 0.00000 0.00000
20 4PZ -0.16644 0.00000 0.00000 0.02604 0.00085
21 5PX 0.00000 0.06684 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.06684 0.00000 0.00000
23 5PZ -0.08315 0.00000 0.00000 0.01762 0.00229
24 6D 0 0.01367 0.00000 0.00000 -0.00162 0.00029
25 6D+1 0.00000 -0.00974 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.00974 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
29 3 H 1S -0.15064 0.00000 0.00000 -0.02944 0.00542
30 2S -0.05015 0.00000 0.00000 -0.00210 0.00123
31 3PX 0.00000 0.00424 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00424 0.00000 0.00000
33 3PZ -0.00927 0.00000 0.00000 -0.00353 0.00059
11 12 13 14 15
11 6D+1 0.00188
12 6D-1 0.00000 0.00188
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 1.04224
16 2S 0.00000 0.00000 0.00000 0.00000 -0.08307
17 3S 0.00000 0.00000 0.00000 0.00000 -0.10647
18 4PX 0.01868 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.01868 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02251
21 5PX 0.01176 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.01176 0.00000 0.00000 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.02472
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00035
25 6D+1 -0.00171 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 -0.00171 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
29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00992
30 2S 0.00000 0.00000 0.00000 0.00000 0.00006
31 3PX 0.00075 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00075 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00115
16 17 18 19 20
16 2S 0.21177
17 3S 0.21057 0.22498
18 4PX 0.00000 0.00000 0.18540
19 4PY 0.00000 0.00000 0.00000 0.18540
20 4PZ 0.05345 0.11755 0.00000 0.00000 0.29045
21 5PX 0.00000 0.00000 0.11672 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.11672 0.00000
23 5PZ 0.06380 0.09890 0.00000 0.00000 0.16899
24 6D 0 0.00186 -0.00314 0.00000 0.00000 -0.02085
25 6D+1 0.00000 0.00000 -0.01701 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.01701 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
29 3 H 1S -0.01926 -0.01151 0.00000 0.00000 0.04301
30 2S 0.00471 0.01447 0.00000 0.00000 0.04637
31 3PX 0.00000 0.00000 0.00740 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00740 0.00000
33 3PZ -0.00189 -0.00309 0.00000 0.00000 -0.00423
21 22 23 24 25
21 5PX 0.07349
22 5PY 0.00000 0.07349
23 5PZ 0.00000 0.00000 0.10366
24 6D 0 0.00000 0.00000 -0.01119 0.00167
25 6D+1 -0.01071 0.00000 0.00000 0.00000 0.00156
26 6D-1 0.00000 -0.01071 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
29 3 H 1S 0.00000 0.00000 0.02322 -0.00244 0.00000
30 2S 0.00000 0.00000 0.02687 -0.00316 0.00000
31 3PX 0.00466 0.00000 0.00000 0.00000 -0.00068
32 3PY 0.00000 0.00466 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 -0.00239 0.00041 0.00000
26 27 28 29 30
26 6D-1 0.00156
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.00000 0.00000 0.17382
30 2S 0.00000 0.00000 0.00000 0.03887 0.01354
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY -0.00068 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.01569 0.00245
31 32 33
31 3PX 0.00030
32 3PY 0.00000 0.00030
33 3PZ 0.00000 0.00000 0.00167
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06784
2 2S -0.02519 0.31657
3 3S -0.01732 0.14997 0.14693
4 4PX 0.00000 0.00000 0.00000 0.32431
5 4PY 0.00000 0.00000 0.00000 0.00000 0.32431
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10540 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.10540
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 -0.00135 -0.00102 0.00000 0.00000
16 2S -0.00106 0.01542 0.01309 0.00000 0.00000
17 3S -0.00128 -0.00219 0.01284 0.00000 0.00000
18 4PX 0.00000 0.00000 0.00000 0.04986 0.00000
19 4PY 0.00000 0.00000 0.00000 0.00000 0.04986
20 4PZ -0.00588 0.07067 0.00651 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.06914 0.00000
22 5PY 0.00000 0.00000 0.00000 0.00000 0.06914
23 5PZ -0.00955 0.07378 0.00557 0.00000 0.00000
24 6D 0 -0.00130 0.00632 0.00045 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00913 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00913
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
29 3 H 1S -0.00579 0.06972 0.09560 0.00000 0.00000
30 2S 0.00004 0.00322 0.02596 0.00000 0.00000
31 3PX 0.00000 0.00000 0.00000 0.00327 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00000 0.00327
33 3PZ -0.00187 0.01133 0.00525 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.43786
7 5PX 0.00000 0.12159
8 5PY 0.00000 0.00000 0.12159
9 5PZ 0.01590 0.00000 0.00000 0.01961
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00166
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 -0.00474 0.00000 0.00000 -0.00138 -0.00204
16 2S 0.04664 0.00000 0.00000 0.02384 0.00917
17 3S 0.01621 0.00000 0.00000 0.03607 0.00411
18 4PX 0.00000 0.04458 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.04458 0.00000 0.00000
20 4PZ 0.11544 0.00000 0.00000 -0.00244 -0.00042
21 5PX 0.00000 0.08393 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.08393 0.00000 0.00000
23 5PZ 0.02745 0.00000 0.00000 0.00336 0.00046
24 6D 0 0.00672 0.00000 0.00000 0.00022 0.00001
25 6D+1 0.00000 0.00295 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00295 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
29 3 H 1S 0.12242 0.00000 0.00000 0.03317 0.00442
30 2S 0.02091 0.00000 0.00000 0.00222 0.00019
31 3PX 0.00000 0.00253 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00253 0.00000 0.00000
33 3PZ 0.00762 0.00000 0.00000 0.00004 0.00017
11 12 13 14 15
11 6D+1 0.00376
12 6D-1 0.00000 0.00376
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 2.08447
16 2S 0.00000 0.00000 0.00000 0.00000 -0.03595
17 3S 0.00000 0.00000 0.00000 0.00000 -0.03870
18 4PX 0.01273 0.00000 0.00000 0.00000 0.00000
19 4PY 0.00000 0.01273 0.00000 0.00000 0.00000
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00796 0.00000 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00796 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 0.00143 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00143 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
29 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
30 2S 0.00000 0.00000 0.00000 0.00000 0.00000
31 3PX -0.00069 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 -0.00069 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.42355
17 3S 0.33490 0.44996
18 4PX 0.00000 0.00000 0.37080
19 4PY 0.00000 0.00000 0.00000 0.37080
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.58090
21 5PX 0.00000 0.00000 0.12190 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.12190 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.17648
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
29 3 H 1S -0.00024 -0.00132 0.00000 0.00000 -0.00091
30 2S 0.00091 0.00673 0.00000 0.00000 -0.00659
31 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
32 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
33 3PZ -0.00002 -0.00040 0.00000 0.00000 0.00010
21 22 23 24 25
21 5PX 0.14697
22 5PY 0.00000 0.14697
23 5PZ 0.00000 0.00000 0.20732
24 6D 0 0.00000 0.00000 0.00000 0.00334
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00312
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
29 3 H 1S 0.00000 0.00000 -0.00748 -0.00010 0.00000
30 2S 0.00000 0.00000 -0.01790 -0.00030 0.00000
31 3PX 0.00032 0.00000 0.00000 0.00000 0.00001
32 3PY 0.00000 0.00032 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00080 0.00002 0.00000
26 27 28 29 30
26 6D-1 0.00312
27 6D+2 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.00000 0.00000 0.34764
30 2S 0.00000 0.00000 0.00000 0.05324 0.02708
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00001 0.00000 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33
31 3PX 0.00059
32 3PY 0.00000 0.00059
33 3PZ 0.00000 0.00000 0.00333
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99865 0.99933 0.99933 0.00000
2 2S 0.68827 0.34414 0.34414 0.00000
3 3S 0.44384 0.22192 0.22192 0.00000
4 4PX 0.56110 0.28055 0.28055 0.00000
5 4PY 0.56110 0.28055 0.28055 0.00000
6 4PZ 0.81244 0.40622 0.40622 0.00000
7 5PX 0.36098 0.18049 0.18049 0.00000
8 5PY 0.36098 0.18049 0.18049 0.00000
9 5PZ 0.13060 0.06530 0.06530 0.00000
10 6D 0 0.01773 0.00887 0.00887 0.00000
11 6D+1 0.02518 0.01259 0.01259 0.00000
12 6D-1 0.02518 0.01259 0.01259 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 1.99930 0.99965 0.99965 0.00000
16 2S 0.83023 0.41511 0.41511 0.00000
17 3S 0.81693 0.40846 0.40846 0.00000
18 4PX 0.59988 0.29994 0.29994 0.00000
19 4PY 0.59988 0.29994 0.29994 0.00000
20 4PZ 0.93385 0.46692 0.46692 0.00000
21 5PX 0.43021 0.21510 0.21510 0.00000
22 5PY 0.43021 0.21510 0.21510 0.00000
23 5PZ 0.46029 0.23015 0.23015 0.00000
24 6D 0 0.01539 0.00769 0.00769 0.00000
25 6D+1 0.01663 0.00832 0.00832 0.00000
26 6D-1 0.01663 0.00832 0.00832 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000
29 3 H 1S 0.71039 0.35519 0.35519 0.00000
30 2S 0.11570 0.05785 0.05785 0.00000
31 3PX 0.00603 0.00301 0.00301 0.00000
32 3PY 0.00603 0.00301 0.00301 0.00000
33 3PZ 0.02638 0.01319 0.01319 0.00000
Condensed to atoms (all electrons):
1 2 3
1 C 4.558122 1.023085 0.404855
2 N 1.023085 6.152363 -0.026038
3 H 0.404855 -0.026038 0.485712
Atomic-Atomic Spin Densities.
1 2 3
1 C 0.000000 0.000000 0.000000
2 N 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C 0.013939 0.000000
2 N -0.149410 0.000000
3 H 0.135472 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.149410 0.000000
2 N -0.149410 0.000000
Electronic spatial extent (au): <R**2>= 49.2070
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -3.1414 Tot= 3.1414
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.7142 YY= -11.7142 ZZ= -9.4822
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.7440 YY= -0.7440 ZZ= 1.4880
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -7.3871 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2220 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.2220 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -11.1508 YYYY= -11.1508 ZZZZ= -34.1002 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -3.7169 XXZZ= -8.7086 YYZZ= -8.7086
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.394391696004D+01 E-N=-2.653195264496D+02 KE= 9.267901561722D+01
Symmetry A1 KE= 8.730403922720D+01
Symmetry A2 KE= 9.458904349830D-52
Symmetry B1 KE= 2.687488195009D+00
Symmetry B2 KE= 2.687488195009D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.603067 22.132262
2 O -11.297761 16.022421
3 O -1.236677 2.258124
4 O -0.807365 1.280815
5 O -0.577317 1.958398
6 O -0.492434 1.343744
7 O -0.492434 1.343744
8 V 0.181383 0.672607
9 V 0.189782 1.295802
10 V 0.189782 1.295802
11 V 0.343185 1.029544
12 V 0.671286 1.964216
13 V 0.671286 1.964216
14 V 0.746604 1.768888
15 V 0.874401 1.803576
16 V 0.932589 2.043602
17 V 1.051079 2.781572
18 V 1.051079 2.781572
19 V 1.304105 3.553804
20 V 1.329601 2.070401
21 V 1.329601 2.070401
22 V 1.330601 1.915010
23 V 1.330601 1.915010
24 V 1.687045 3.000374
25 V 2.005648 2.820718
26 V 2.005648 2.820718
27 V 2.188167 2.959404
28 V 2.188167 2.959404
29 V 2.392491 3.917291
30 V 2.894713 3.804969
31 V 2.894713 3.804969
32 V 3.175727 5.036042
33 V 3.435863 5.766018
Total kinetic energy from orbitals= 9.267901561722D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 N(14) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 N(14) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1N1\LOOS\25-Mar-2019\
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\N,1,1.15174191\X,1
,1.,2,90.\H,1,1.06658792,3,90.,2,180.,0\\Version=ES64L-G09RevD.01\Stat
e=1-SG\HF=-92.8833944\MP2=-93.1672447\MP3=-93.1696799\PUHF=-92.8833944
\PMP2-0=-93.1672447\MP4SDQ=-93.1765701\CCSD=-93.1763493\CCSD(T)=-93.18
81676\RMSD=3.773e-09\PG=C*V [C*(H1C1N1)]\\@
IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE
ON A SUBJECT UNTIL HE WRITES UPON IT.
-- CICERO
Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:59:08 2019.
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