2010 lines
122 KiB
Plaintext
2010 lines
122 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=PH2.inp
|
|
Output=PH2.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7602.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7603.
|
|
|
|
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
|
|
5-Apr-2019
|
|
******************************************
|
|
-----------------------------------------------------------------
|
|
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
|
|
-----------------------------------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Fri Apr 5 16:39:09 2019, MaxMem= 0 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 2
|
|
P
|
|
X 1 1.
|
|
H 1 R 2 A
|
|
H 1 R 2 A 3 180. 0
|
|
Variables:
|
|
R 1.42692
|
|
A 45.79312
|
|
|
|
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= 31 1 1
|
|
AtmWgt= 30.9737634 1.0078250 1.0078250
|
|
NucSpn= 1 1 1
|
|
AtZEff= 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000 0.0000000
|
|
NMagM= 1.1316000 2.7928460 2.7928460
|
|
AtZNuc= 15.0000000 1.0000000 1.0000000
|
|
Leave Link 101 at Fri Apr 5 16:39:09 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 15 0 0.000000 0.000000 0.000000
|
|
2 1 0 1.022856 0.000000 0.994923
|
|
3 1 0 -1.022856 0.000000 0.994923
|
|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3
|
|
1 P 0.000000
|
|
2 H 1.426922 0.000000
|
|
3 H 1.426922 2.045712 0.000000
|
|
Stoichiometry H2P(2)
|
|
Framework group C2V[C2(P),SGV(H2)]
|
|
Deg. of freedom 2
|
|
Full point group C2V NOp 4
|
|
Largest Abelian subgroup C2V NOp 4
|
|
Largest concise Abelian subgroup C2 NOp 2
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 15 0 0.000000 0.000000 0.117050
|
|
2 1 0 0.000000 1.022856 -0.877873
|
|
3 1 0 0.000000 -1.022856 -0.877873
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356
|
|
Leave Link 202 at Fri Apr 5 16:39:09 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: Aug-CC-pVDZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 10 primitive shells out of 67 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699
|
|
0.9484000000D+05 0.2552359878D-03
|
|
0.1422000000D+05 0.1979823882D-02
|
|
0.3236000000D+04 0.1026485203D-01
|
|
0.9171000000D+03 0.4143747364D-01
|
|
0.2995000000D+03 0.1318300687D+00
|
|
0.1081000000D+03 0.3082722231D+00
|
|
0.4218000000D+02 0.4198812898D+00
|
|
0.1728000000D+02 0.2224305272D+00
|
|
0.4858000000D+01 0.1841567602D-01
|
|
Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699
|
|
0.3236000000D+04 -0.5968380732D-04
|
|
0.9171000000D+03 -0.1893137803D-03
|
|
0.2995000000D+03 -0.3531267320D-02
|
|
0.1081000000D+03 -0.1578691497D-01
|
|
0.4218000000D+02 -0.8178538072D-01
|
|
0.1728000000D+02 -0.5315517357D-01
|
|
0.4858000000D+01 0.5091508541D+00
|
|
0.1818000000D+01 0.5935962500D+00
|
|
Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699
|
|
0.3236000000D+04 -0.4939578343D-05
|
|
0.9171000000D+03 0.1847442598D-04
|
|
0.1081000000D+03 0.1007488212D-02
|
|
0.4218000000D+02 0.3104108700D-02
|
|
0.1728000000D+02 0.7609426376D-02
|
|
0.4858000000D+01 -0.9223370252D-01
|
|
0.1818000000D+01 -0.3856048195D+00
|
|
0.3372000000D+00 0.1196823700D+01
|
|
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699
|
|
0.1232000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.221191969699
|
|
0.4170000000D-01 0.1000000000D+01
|
|
Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.221191969699
|
|
0.3705000000D+03 0.3971948121D-02
|
|
0.8733000000D+02 0.3040942277D-01
|
|
0.2759000000D+02 0.1303107929D+00
|
|
0.1000000000D+02 0.3294093415D+00
|
|
0.3825000000D+01 0.4602762565D+00
|
|
0.1494000000D+01 0.2528480381D+00
|
|
Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.221191969699
|
|
0.8733000000D+02 0.4203417805D-03
|
|
0.2759000000D+02 -0.2170318972D-02
|
|
0.1000000000D+02 0.4277732466D-04
|
|
0.3825000000D+01 -0.4223986262D-01
|
|
0.1494000000D+01 0.9232244981D-01
|
|
0.3921000000D+00 0.9549145721D+00
|
|
Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.221191969699
|
|
0.1186000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.221191969699
|
|
0.3430000000D-01 0.1000000000D+01
|
|
Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.221191969699
|
|
0.3730000000D+00 0.1000000000D+01
|
|
Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.221191969699
|
|
0.1130000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 1.932917291972 -1.658939772743
|
|
0.1301000000D+02 0.3349872639D-01
|
|
0.1962000000D+01 0.2348008012D+00
|
|
0.4446000000D+00 0.8136829579D+00
|
|
Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 1.932917291972 -1.658939772743
|
|
0.1220000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 1.932917291972 -1.658939772743
|
|
0.2974000000D-01 0.1000000000D+01
|
|
Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 1.932917291972 -1.658939772743
|
|
0.7270000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 1.932917291972 -1.658939772743
|
|
0.1410000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -1.932917291972 -1.658939772743
|
|
0.1301000000D+02 0.3349872639D-01
|
|
0.1962000000D+01 0.2348008012D+00
|
|
0.4446000000D+00 0.8136829579D+00
|
|
Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -1.932917291972 -1.658939772743
|
|
0.1220000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -1.932917291972 -1.658939772743
|
|
0.2974000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -1.932917291972 -1.658939772743
|
|
0.7270000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -1.932917291972 -1.658939772743
|
|
0.1410000000D+00 0.1000000000D+01
|
|
There are 22 symmetry adapted cartesian basis functions of A1 symmetry.
|
|
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
|
|
There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 13 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 20 symmetry adapted basis functions of A1 symmetry.
|
|
There are 4 symmetry adapted basis functions of A2 symmetry.
|
|
There are 8 symmetry adapted basis functions of B1 symmetry.
|
|
There are 13 symmetry adapted basis functions of B2 symmetry.
|
|
45 basis functions, 103 primitive gaussians, 47 cartesian basis functions
|
|
9 alpha electrons 8 beta electrons
|
|
nuclear repulsion energy 11.3842458882 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Fri Apr 5 16:39:09 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.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 45 RedAO= T EigKep= 7.69D-04 NBF= 20 4 8 13
|
|
NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13
|
|
Leave Link 302 at Fri Apr 5 16:39:09 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Apr 5 16:39:09 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -341.532461745388
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
|
|
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (A1) (B2) (A2)
|
|
(B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1)
|
|
(A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1)
|
|
(B2) (A2) (B1) (A1) (A1) (B2)
|
|
The electronic state of the initial guess is 2-B1.
|
|
Leave Link 401 at Fri Apr 5 16:39:10 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1418816.
|
|
IVT= 25933 IEndB= 25933 NGot= 33554432 MDV= 33239635
|
|
LenX= 33239635 LenY= 33236985
|
|
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= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -341.854458089319
|
|
DIIS: error= 3.27D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -341.854458089319 IErMin= 1 ErrMin= 3.27D-02
|
|
ErrMax= 3.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-02 BMatP= 3.20D-02
|
|
IDIUse=3 WtCom= 6.73D-01 WtEn= 3.27D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.187 Goal= None Shift= 0.000
|
|
GapD= 0.187 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=4.95D-03 MaxDP=8.75D-02 OVMax= 5.18D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -341.861309073197 Delta-E= -0.006850983878 Rises=F Damp=T
|
|
DIIS: error= 1.64D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -341.861309073197 IErMin= 2 ErrMin= 1.64D-02
|
|
ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-03 BMatP= 3.20D-02
|
|
IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01
|
|
Coeff-Com: -0.101D+01 0.201D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.846D+00 0.185D+01
|
|
Gap= 0.142 Goal= None Shift= 0.000
|
|
RMSDP=2.84D-03 MaxDP=4.20D-02 DE=-6.85D-03 OVMax= 4.16D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -341.868726457486 Delta-E= -0.007417384289 Rises=F Damp=F
|
|
DIIS: error= 3.95D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -341.868726457486 IErMin= 3 ErrMin= 3.95D-03
|
|
ErrMax= 3.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-04 BMatP= 8.43D-03
|
|
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.95D-02
|
|
Coeff-Com: -0.422D+00 0.803D+00 0.619D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.405D+00 0.772D+00 0.634D+00
|
|
Gap= 0.145 Goal= None Shift= 0.000
|
|
RMSDP=8.70D-04 MaxDP=3.00D-02 DE=-7.42D-03 OVMax= 2.93D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -341.869246999191 Delta-E= -0.000520541705 Rises=F Damp=F
|
|
DIIS: error= 1.61D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -341.869246999191 IErMin= 4 ErrMin= 1.61D-03
|
|
ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.27D-04
|
|
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02
|
|
Coeff-Com: -0.673D-01 0.127D+00-0.201D+00 0.114D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.662D-01 0.125D+00-0.198D+00 0.114D+01
|
|
Gap= 0.143 Goal= None Shift= 0.000
|
|
RMSDP=2.83D-04 MaxDP=8.95D-03 DE=-5.21D-04 OVMax= 8.29D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -341.869307256679 Delta-E= -0.000060257488 Rises=F Damp=F
|
|
DIIS: error= 4.41D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -341.869307256679 IErMin= 5 ErrMin= 4.41D-04
|
|
ErrMax= 4.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-06 BMatP= 2.54D-05
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.41D-03
|
|
Coeff-Com: 0.177D-01-0.349D-01-0.111D+00-0.571D-02 0.113D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.177D-01-0.348D-01-0.111D+00-0.568D-02 0.113D+01
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=1.43D-04 MaxDP=3.34D-03 DE=-6.03D-05 OVMax= 4.56D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -341.869315313024 Delta-E= -0.000008056345 Rises=F Damp=F
|
|
DIIS: error= 6.78D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -341.869315313024 IErMin= 6 ErrMin= 6.78D-05
|
|
ErrMax= 6.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-07 BMatP= 2.77D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.175D-02 0.349D-02 0.462D-01-0.536D-01-0.190D+00 0.120D+01
|
|
Coeff: -0.175D-02 0.349D-02 0.462D-01-0.536D-01-0.190D+00 0.120D+01
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=3.02D-05 MaxDP=9.54D-04 DE=-8.06D-06 OVMax= 7.05D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -341.869315592402 Delta-E= -0.000000279378 Rises=F Damp=F
|
|
DIIS: error= 1.28D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -341.869315592402 IErMin= 7 ErrMin= 1.28D-05
|
|
ErrMax= 1.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-09 BMatP= 1.09D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.747D-03-0.135D-02-0.166D-02 0.178D-02-0.218D-01 0.138D-01
|
|
Coeff-Com: 0.101D+01
|
|
Coeff: 0.747D-03-0.135D-02-0.166D-02 0.178D-02-0.218D-01 0.138D-01
|
|
Coeff: 0.101D+01
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=5.51D-06 MaxDP=1.70D-04 DE=-2.79D-07 OVMax= 1.51D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -341.869315605046 Delta-E= -0.000000012644 Rises=F Damp=F
|
|
DIIS: error= 4.00D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -341.869315605046 IErMin= 8 ErrMin= 4.00D-06
|
|
ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 3.78D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.120D-03-0.267D-03-0.204D-02 0.365D-02 0.945D-02-0.671D-01
|
|
Coeff-Com: -0.531D-01 0.111D+01
|
|
Coeff: 0.120D-03-0.267D-03-0.204D-02 0.365D-02 0.945D-02-0.671D-01
|
|
Coeff: -0.531D-01 0.111D+01
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=1.07D-06 MaxDP=2.58D-05 DE=-1.26D-08 OVMax= 2.23D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -341.869315605859 Delta-E= -0.000000000813 Rises=F Damp=F
|
|
DIIS: error= 9.02D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -341.869315605859 IErMin= 9 ErrMin= 9.02D-07
|
|
ErrMax= 9.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 2.59D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.310D-04-0.554D-04 0.165D-03-0.839D-04 0.404D-03 0.460D-02
|
|
Coeff-Com: -0.384D-01-0.136D+00 0.117D+01
|
|
Coeff: 0.310D-04-0.554D-04 0.165D-03-0.839D-04 0.404D-03 0.460D-02
|
|
Coeff: -0.384D-01-0.136D+00 0.117D+01
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=2.48D-07 MaxDP=4.11D-06 DE=-8.13D-10 OVMax= 4.55D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -341.869315605895 Delta-E= -0.000000000036 Rises=F Damp=F
|
|
DIIS: error= 1.68D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -341.869315605895 IErMin=10 ErrMin= 1.68D-07
|
|
ErrMax= 1.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-13 BMatP= 1.11D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.127D-04-0.243D-04 0.481D-04-0.977D-04-0.233D-03 0.176D-02
|
|
Coeff-Com: 0.546D-02-0.233D-01-0.111D+00 0.113D+01
|
|
Coeff: 0.127D-04-0.243D-04 0.481D-04-0.977D-04-0.233D-03 0.176D-02
|
|
Coeff: 0.546D-02-0.233D-01-0.111D+00 0.113D+01
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=3.21D-08 MaxDP=7.15D-07 DE=-3.60D-11 OVMax= 8.69D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -341.869315605897 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 5.15D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -341.869315605897 IErMin=11 ErrMin= 5.15D-08
|
|
ErrMax= 5.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-14 BMatP= 3.68D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.101D-05-0.219D-05-0.133D-04 0.349D-04 0.554D-04-0.483D-03
|
|
Coeff-Com: 0.268D-03 0.681D-02-0.120D-01-0.222D+00 0.123D+01
|
|
Coeff: 0.101D-05-0.219D-05-0.133D-04 0.349D-04 0.554D-04-0.483D-03
|
|
Coeff: 0.268D-03 0.681D-02-0.120D-01-0.222D+00 0.123D+01
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=1.25D-08 MaxDP=4.31D-07 DE=-1.99D-12 OVMax= 3.73D-07
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -341.869315605896 Delta-E= 0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 4.36D-09 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=11 EnMin= -341.869315605897 IErMin=12 ErrMin= 4.36D-09
|
|
ErrMax= 4.36D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-16 BMatP= 2.90D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.112D-06 0.271D-06 0.220D-05-0.478D-05-0.809D-05 0.761D-04
|
|
Coeff-Com: -0.107D-03-0.164D-02 0.628D-02 0.328D-01-0.315D+00 0.128D+01
|
|
Coeff: -0.112D-06 0.271D-06 0.220D-05-0.478D-05-0.809D-05 0.761D-04
|
|
Coeff: -0.107D-03-0.164D-02 0.628D-02 0.328D-01-0.315D+00 0.128D+01
|
|
Gap= 0.144 Goal= None Shift= 0.000
|
|
RMSDP=1.77D-09 MaxDP=5.97D-08 DE= 5.68D-13 OVMax= 4.87D-08
|
|
|
|
SCF Done: E(ROHF) = -341.869315606 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.18D-08 -V/T= 2.0003
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.417615674297D+02 PE=-8.370610104410D+02 EE= 1.420458815172D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Apr 5 16:39:10 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 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= 2.97D-02 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 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 6.39D-06
|
|
Largest core mixing into a valence orbital is 5.07D-06
|
|
Largest valence mixing into a core orbital is 6.64D-06
|
|
Largest core mixing into a valence orbital is 5.28D-06
|
|
Range of M.O.s used for correlation: 2 45
|
|
NBasis= 45 NAE= 9 NBE= 8 NFC= 1 NFV= 0
|
|
NROrb= 44 NOA= 8 NOB= 7 NVA= 36 NVB= 37
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.21069405D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.20645241D+02
|
|
|
|
Singles contribution to E2= -0.2745576693D-02
|
|
Leave Link 801 at Fri Apr 5 16:39:11 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 8 LenV= 33334488
|
|
LASXX= 75782 LTotXX= 75782 LenRXX= 160862
|
|
LTotAB= 85080 MaxLAS= 295680 LenRXY= 0
|
|
NonZer= 236644 LenScr= 720896 LnRSAI= 295680
|
|
LnScr1= 786432 LExtra= 0 Total= 1963870
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 33334488
|
|
LASXX= 68533 LTotXX= 68533 LenRXX= 119926
|
|
LTotAB= 51393 MaxLAS= 258720 LenRXY= 0
|
|
NonZer= 188459 LenScr= 720896 LnRSAI= 258720
|
|
LnScr1= 720896 LExtra= 0 Total= 1820438
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(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 = 0.8211402723D-02 E2= -0.1616418612D-01
|
|
alpha-beta T2 = 0.4557747264D-01 E2= -0.1005565204D+00
|
|
beta-beta T2 = 0.3194646369D-02 E2= -0.7344800679D-02
|
|
ANorm= 0.1029296127D+01
|
|
E2 = -0.1268110839D+00 EUMP2 = -0.34199612668983D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.34186931561D+03 E(PMP2)= -0.34199612669D+03
|
|
Leave Link 804 at Fri Apr 5 16:39:11 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839.
|
|
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= 1035 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= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
MP4(R+Q)= 0.24941029D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.0985777D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1238692732
|
|
E3= -0.21952373D-01 EROMP3= -0.34201807906D+03
|
|
E4(SDQ)= -0.32877895D-02 ROMP4(SDQ)= -0.34202136685D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.12379694 E(Corr)= -341.99311254
|
|
NORM(A)= 0.10276613D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.2275630D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1281639645
|
|
DE(Corr)= -0.14528069 E(CORR)= -342.01459630 Delta=-2.15D-02
|
|
NORM(A)= 0.10298027D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.8985177D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1416755662
|
|
DE(Corr)= -0.14628159 E(CORR)= -342.01559719 Delta=-1.00D-03
|
|
NORM(A)= 0.10377576D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 8.6193243D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1514191566
|
|
DE(Corr)= -0.14963105 E(CORR)= -342.01894666 Delta=-3.35D-03
|
|
NORM(A)= 0.10448122D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 8.7164845D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1526713198
|
|
DE(Corr)= -0.15214305 E(CORR)= -342.02145866 Delta=-2.51D-03
|
|
NORM(A)= 0.10458308D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.6494549D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1523807386
|
|
DE(Corr)= -0.15245343 E(CORR)= -342.02176903 Delta=-3.10D-04
|
|
NORM(A)= 0.10456255D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 5.2896147D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1523917132
|
|
DE(Corr)= -0.15238660 E(CORR)= -342.02170221 Delta= 6.68D-05
|
|
NORM(A)= 0.10456367D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 1.8585551D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1523890840
|
|
DE(Corr)= -0.15238952 E(CORR)= -342.02170513 Delta=-2.92D-06
|
|
NORM(A)= 0.10456334D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 6.6290465D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1523887638
|
|
DE(Corr)= -0.15238867 E(CORR)= -342.02170428 Delta= 8.49D-07
|
|
NORM(A)= 0.10456332D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 2.5250573D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1523886873
|
|
DE(Corr)= -0.15238873 E(CORR)= -342.02170434 Delta=-5.93D-08
|
|
NORM(A)= 0.10456330D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 162
|
|
NAB= 56 NAA= 28 NBB= 21.
|
|
Norm of the A-vectors is 9.3173099D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1523887673
|
|
DE(Corr)= -0.15238871 E(CORR)= -342.02170432 Delta= 1.85D-08
|
|
NORM(A)= 0.10456331D+01
|
|
CI/CC converged in 11 iterations to DelEn= 1.85D-08 Conv= 1.00D-07 ErrA1= 9.32D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.66D-02
|
|
Time for triples= 19.87 seconds.
|
|
T4(CCSD)= -0.40670585D-02
|
|
T5(CCSD)= 0.26994830D-04
|
|
CCSD(T)= -0.34202574438D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 16:40:48 2019, MaxMem= 33554432 cpu: 24.6
|
|
(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 (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
|
|
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (A2)
|
|
(B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1)
|
|
(A1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (A1)
|
|
(B2) (A2) (B1) (A1) (A1) (B2)
|
|
The electronic state is 2-B1.
|
|
Alpha occ. eigenvalues -- -79.96819 -7.50868 -5.41275 -5.39942 -5.39838
|
|
Alpha occ. eigenvalues -- -0.85385 -0.52569 -0.43525 -0.36574
|
|
Alpha virt. eigenvalues -- 0.03656 0.06995 0.09876 0.09934 0.10276
|
|
Alpha virt. eigenvalues -- 0.16565 0.20293 0.20458 0.26016 0.26240
|
|
Alpha virt. eigenvalues -- 0.26406 0.39442 0.39969 0.47400 0.47859
|
|
Alpha virt. eigenvalues -- 0.47975 0.48609 0.54361 0.57175 0.71265
|
|
Alpha virt. eigenvalues -- 0.76126 0.80491 0.82017 0.86523 0.87247
|
|
Alpha virt. eigenvalues -- 0.87834 0.99736 1.08062 1.24575 1.29837
|
|
Alpha virt. eigenvalues -- 1.79835 1.87319 1.91960 2.00017 2.29464
|
|
Alpha virt. eigenvalues -- 2.32167
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -79.96819 -7.50868 -5.41275 -5.39942 -5.39838
|
|
1 1 P 1S 1.00108 -0.26996 0.00000 -0.00195 0.00000
|
|
2 2S -0.00374 1.03668 0.00000 0.00711 0.00000
|
|
3 3S 0.00116 0.04192 0.00000 -0.00207 0.00000
|
|
4 4S -0.00328 -0.06701 0.00000 0.00270 0.00000
|
|
5 5S -0.00024 -0.00252 0.00000 0.00110 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99429
|
|
7 6PY 0.00000 0.00000 0.99430 0.00000 0.00000
|
|
8 6PZ -0.00006 -0.00633 0.00000 0.99462 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.01844
|
|
10 7PY 0.00000 0.00000 0.01859 0.00000 0.00000
|
|
11 7PZ -0.00004 -0.00228 0.00000 0.01729 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00332
|
|
13 8PY 0.00000 0.00000 -0.00624 0.00000 0.00000
|
|
14 8PZ 0.00132 0.02577 0.00000 -0.00433 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00079
|
|
16 9PY 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
17 9PZ 0.00005 0.00070 0.00000 0.00015 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.00062 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00048
|
|
20 10D-1 0.00000 0.00000 -0.00093 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.00004 0.00000 0.00011 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00019 -0.00372 0.00000 0.00120 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00070
|
|
25 11D-1 0.00000 0.00000 0.00197 0.00000 0.00000
|
|
26 11D+2 0.00024 0.00453 0.00000 -0.00020 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00003 -0.00023 0.00010 -0.00038 0.00000
|
|
29 2S 0.00157 0.02978 0.00375 -0.00190 0.00000
|
|
30 3S 0.00003 -0.00003 -0.00110 -0.00008 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 -0.00013
|
|
32 4PY 0.00004 0.00048 -0.00008 0.00009 0.00000
|
|
33 4PZ -0.00004 -0.00056 0.00002 -0.00028 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00056
|
|
35 5PY -0.00043 -0.00792 0.00005 0.00038 0.00000
|
|
36 5PZ 0.00036 0.00633 0.00056 0.00047 0.00000
|
|
37 3 H 1S -0.00003 -0.00023 -0.00010 -0.00038 0.00000
|
|
38 2S 0.00157 0.02978 -0.00375 -0.00190 0.00000
|
|
39 3S 0.00003 -0.00003 0.00110 -0.00008 0.00000
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 -0.00013
|
|
41 4PY -0.00004 -0.00048 -0.00008 -0.00009 0.00000
|
|
42 4PZ -0.00004 -0.00056 -0.00002 -0.00028 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00056
|
|
44 5PY 0.00043 0.00792 0.00005 -0.00038 0.00000
|
|
45 5PZ 0.00036 0.00633 -0.00056 0.00047 0.00000
|
|
6 7 8 9 10
|
|
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
|
|
Eigenvalues -- -0.85385 -0.52569 -0.43525 -0.36574 0.03656
|
|
1 1 P 1S 0.06289 0.00000 0.03241 0.00000 0.01224
|
|
2 2S -0.24279 0.00000 -0.12760 0.00000 -0.05361
|
|
3 3S 0.42862 0.00000 0.23711 0.00000 0.08307
|
|
4 4S 0.39871 0.00000 0.40892 0.00000 0.68196
|
|
5 5S -0.00048 0.00000 0.06798 0.00000 2.87973
|
|
6 6PX 0.00000 0.00000 0.00000 -0.23540 0.00000
|
|
7 6PY 0.00000 -0.17189 0.00000 0.00000 0.00000
|
|
8 6PZ 0.04984 0.00000 -0.18906 0.00000 0.02246
|
|
9 7PX 0.00000 0.00000 0.00000 0.54238 0.00000
|
|
10 7PY 0.00000 0.36313 0.00000 0.00000 0.00000
|
|
11 7PZ -0.08916 0.00000 0.41607 0.00000 -0.04791
|
|
12 8PX 0.00000 0.00000 0.00000 0.55848 0.00000
|
|
13 8PY 0.00000 0.29651 0.00000 0.00000 0.00000
|
|
14 8PZ -0.04978 0.00000 0.32203 0.00000 -0.56588
|
|
15 9PX 0.00000 0.00000 0.00000 0.05032 0.00000
|
|
16 9PY 0.00000 -0.01243 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00174 0.00000 0.01893 0.00000 -0.89508
|
|
18 10D 0 0.00977 0.00000 -0.02545 0.00000 -0.00332
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.01617 0.00000
|
|
20 10D-1 0.00000 -0.09655 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.01775 0.00000 0.03194 0.00000 0.00238
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00484 0.00000 -0.01294 0.00000 0.12068
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.02072 0.00000
|
|
25 11D-1 0.00000 -0.04561 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00335 0.00000 0.00947 0.00000 -0.11897
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.20726 0.31187 -0.19390 0.00000 0.00406
|
|
29 2S 0.02347 0.07666 -0.13943 0.00000 -0.67537
|
|
30 3S 0.00395 0.02836 -0.01345 0.00000 -1.73056
|
|
31 4PX 0.00000 0.00000 0.00000 0.01312 0.00000
|
|
32 4PY -0.01682 -0.00871 0.01058 0.00000 -0.00646
|
|
33 4PZ 0.01566 0.01577 -0.00132 0.00000 0.00554
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00298 0.00000
|
|
35 5PY 0.00568 0.01495 0.00799 0.00000 0.16880
|
|
36 5PZ -0.00466 -0.01566 -0.00790 0.00000 -0.11049
|
|
37 3 H 1S 0.20726 -0.31187 -0.19390 0.00000 0.00406
|
|
38 2S 0.02347 -0.07666 -0.13943 0.00000 -0.67537
|
|
39 3S 0.00395 -0.02836 -0.01345 0.00000 -1.73056
|
|
40 4PX 0.00000 0.00000 0.00000 0.01312 0.00000
|
|
41 4PY 0.01682 -0.00871 -0.01058 0.00000 0.00646
|
|
42 4PZ 0.01566 -0.01577 -0.00132 0.00000 0.00554
|
|
43 5PX 0.00000 0.00000 0.00000 -0.00298 0.00000
|
|
44 5PY -0.00568 0.01495 -0.00799 0.00000 -0.16880
|
|
45 5PZ -0.00466 0.01566 -0.00790 0.00000 -0.11049
|
|
11 12 13 14 15
|
|
(B2)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.06995 0.09876 0.09934 0.10276 0.16565
|
|
1 1 P 1S 0.00000 0.00000 -0.00805 0.00000 -0.02584
|
|
2 2S 0.00000 0.00000 0.03892 0.00000 0.06097
|
|
3 3S 0.00000 0.00000 -0.04848 0.00000 -0.26645
|
|
4 4S 0.00000 0.00000 -0.00698 0.00000 1.29021
|
|
5 5S 0.00000 0.00000 -0.34890 0.00000 7.38135
|
|
6 6PX 0.00000 0.00000 0.00000 0.06604 0.00000
|
|
7 6PY 0.04381 0.03437 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.04357 0.00000 -0.03015
|
|
9 7PX 0.00000 0.00000 0.00000 -0.11770 0.00000
|
|
10 7PY -0.10498 -0.08222 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.08043 0.00000 0.10483
|
|
12 8PX 0.00000 0.00000 0.00000 -0.51434 0.00000
|
|
13 8PY -0.30098 -0.49688 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.38426 0.00000 -1.87439
|
|
15 9PX 0.00000 0.00000 0.00000 1.26099 0.00000
|
|
16 9PY -1.20031 -2.48930 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 1.42977 0.00000 -1.75738
|
|
18 10D 0 0.00000 0.00000 0.02628 0.00000 -0.00400
|
|
19 10D+1 0.00000 0.00000 0.00000 0.01221 0.00000
|
|
20 10D-1 0.00300 -0.09048 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.02769 0.00000 -0.00295
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.11085 0.00000 0.37892
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.06293 0.00000
|
|
25 11D-1 0.08683 0.26217 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.04180 0.00000 -0.36581
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.01181 0.09645 0.03919 0.00000 0.03479
|
|
29 2S 0.12081 0.97359 0.16208 0.00000 -2.46955
|
|
30 3S 3.37591 2.53574 0.18692 0.00000 -2.45656
|
|
31 4PX 0.00000 0.00000 0.00000 0.00562 0.00000
|
|
32 4PY 0.00940 -0.00685 -0.00256 0.00000 0.01043
|
|
33 4PZ -0.00928 -0.00491 0.01058 0.00000 -0.00619
|
|
34 5PX 0.00000 0.00000 0.00000 -0.07301 0.00000
|
|
35 5PY -0.10708 -0.04001 0.02457 0.00000 0.63806
|
|
36 5PZ 0.08671 0.10830 -0.14208 0.00000 -0.41497
|
|
37 3 H 1S 0.01181 -0.09645 0.03919 0.00000 0.03479
|
|
38 2S -0.12081 -0.97359 0.16208 0.00000 -2.46955
|
|
39 3S -3.37591 -2.53574 0.18692 0.00000 -2.45656
|
|
40 4PX 0.00000 0.00000 0.00000 0.00562 0.00000
|
|
41 4PY 0.00940 -0.00685 0.00256 0.00000 -0.01043
|
|
42 4PZ 0.00928 0.00491 0.01058 0.00000 -0.00619
|
|
43 5PX 0.00000 0.00000 0.00000 -0.07301 0.00000
|
|
44 5PY -0.10708 -0.04001 -0.02457 0.00000 -0.63806
|
|
45 5PZ -0.08671 -0.10830 -0.14208 0.00000 -0.41497
|
|
16 17 18 19 20
|
|
(B2)--V (A1)--V (A1)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 0.20293 0.20458 0.26016 0.26240 0.26406
|
|
1 1 P 1S 0.00000 0.01456 -0.00176 0.00000 0.00000
|
|
2 2S 0.00000 -0.04733 0.00989 0.00000 0.00000
|
|
3 3S 0.00000 0.13130 -0.00796 0.00000 0.00000
|
|
4 4S 0.00000 -0.23777 0.04557 0.00000 0.00000
|
|
5 5S 0.00000 0.52637 -0.06846 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.01627
|
|
7 6PY -0.13999 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.09360 -0.02650 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.03681
|
|
10 7PY 0.30375 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.19377 0.05316 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.23557
|
|
13 8PY -0.39169 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.43844 0.30740 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.04593
|
|
16 9PY -2.30587 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.01272 0.07562 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.01903 0.09195 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.08982
|
|
20 10D-1 0.09674 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.09511 0.03083 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.09019 0.00000
|
|
23 11D 0 0.00000 -0.16104 0.50538 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.74640
|
|
25 11D-1 0.88510 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.45685 0.12813 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.74142 0.00000
|
|
28 2 H 1S -0.16738 -0.13065 0.00584 0.00000 0.00000
|
|
29 2S 1.12016 -0.43201 0.09971 0.00000 0.00000
|
|
30 3S 3.03301 0.08831 -0.03009 0.00000 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 0.00295 -0.00144
|
|
32 4PY 0.00688 0.00177 -0.00199 0.00000 0.00000
|
|
33 4PZ -0.00035 -0.00854 -0.00169 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.21483 -0.21826
|
|
35 5PY -0.35959 -0.23139 -0.17303 0.00000 0.00000
|
|
36 5PZ 0.50906 0.12719 -0.27676 0.00000 0.00000
|
|
37 3 H 1S 0.16738 -0.13065 0.00584 0.00000 0.00000
|
|
38 2S -1.12016 -0.43201 0.09971 0.00000 0.00000
|
|
39 3S -3.03301 0.08831 -0.03009 0.00000 0.00000
|
|
40 4PX 0.00000 0.00000 0.00000 -0.00295 -0.00144
|
|
41 4PY 0.00688 -0.00177 0.00199 0.00000 0.00000
|
|
42 4PZ 0.00035 -0.00854 -0.00169 0.00000 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 -0.21483 -0.21826
|
|
44 5PY -0.35959 0.23139 0.17303 0.00000 0.00000
|
|
45 5PZ -0.50906 0.12719 -0.27676 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(A1)--V (B2)--V (B2)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 0.39442 0.39969 0.47400 0.47859 0.47975
|
|
1 1 P 1S 0.00695 0.00000 0.00000 -0.00377 0.00000
|
|
2 2S -0.12320 0.00000 0.00000 -0.04809 0.00000
|
|
3 3S -0.10948 0.00000 0.00000 -0.13940 0.00000
|
|
4 4S 2.14987 0.00000 0.00000 1.39113 0.00000
|
|
5 5S 4.83763 0.00000 0.00000 1.71663 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.07295 -0.02459 0.00000 0.00000
|
|
8 6PZ 0.07738 0.00000 0.00000 0.05238 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.14251 0.08124 0.00000 0.00000
|
|
11 7PZ -0.16247 0.00000 0.00000 -0.12382 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -3.04205 -0.34840 0.00000 0.00000
|
|
14 8PZ -2.23315 0.00000 0.00000 -2.09522 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.97583 0.14338 0.00000 0.00000
|
|
17 9PZ -1.41884 0.00000 0.00000 -0.79625 0.00000
|
|
18 10D 0 0.03775 0.00000 0.00000 0.01348 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.11506 -0.04696 0.00000 0.00000
|
|
21 10D+2 -0.05443 0.00000 0.00000 -0.06813 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.02042
|
|
23 11D 0 0.70766 0.00000 0.00000 2.11952 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 2.31715 0.81250 0.00000 0.00000
|
|
26 11D+2 -1.34625 0.00000 0.00000 0.85335 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.43840
|
|
28 2 H 1S 0.00216 -0.12717 0.09342 0.10520 0.00000
|
|
29 2S -3.50958 4.38752 1.34541 -1.55782 0.00000
|
|
30 3S -1.08978 0.06290 0.10983 -0.40528 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.02756
|
|
32 4PY 0.00863 -0.01133 0.02538 -0.01101 0.00000
|
|
33 4PZ -0.00744 0.00483 0.01794 -0.02245 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 -1.43284
|
|
35 5PY 0.15055 -0.02051 -1.23482 1.33497 0.00000
|
|
36 5PZ -0.08773 0.44822 -0.63375 1.02810 0.00000
|
|
37 3 H 1S 0.00216 0.12717 -0.09342 0.10520 0.00000
|
|
38 2S -3.50958 -4.38752 -1.34541 -1.55782 0.00000
|
|
39 3S -1.08978 -0.06290 -0.10983 -0.40528 0.00000
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 -0.02756
|
|
41 4PY -0.00863 -0.01133 0.02538 0.01101 0.00000
|
|
42 4PZ -0.00744 -0.00483 -0.01794 -0.02245 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 1.43284
|
|
44 5PY -0.15055 -0.02051 -1.23482 -1.33497 0.00000
|
|
45 5PZ -0.08773 -0.44822 0.63375 1.02810 0.00000
|
|
26 27 28 29 30
|
|
(B1)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.48609 0.54361 0.57175 0.71265 0.76126
|
|
1 1 P 1S 0.00000 0.03053 0.00000 0.00000 -0.01292
|
|
2 2S 0.00000 -0.35015 0.00000 0.00000 -0.01131
|
|
3 3S 0.00000 -0.13224 0.00000 0.00000 -0.23352
|
|
4 4S 0.00000 12.52343 0.00000 0.00000 -1.77470
|
|
5 5S 0.00000 5.69851 0.00000 0.00000 -2.03203
|
|
6 6PX 0.06805 0.00000 0.00000 0.30066 0.00000
|
|
7 6PY 0.00000 0.00000 0.07369 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.01201 0.00000 0.00000 0.21198
|
|
9 7PX -0.17871 0.00000 0.00000 -1.36801 0.00000
|
|
10 7PY 0.00000 0.00000 -0.08191 0.00000 0.00000
|
|
11 7PZ 0.00000 0.13309 0.00000 0.00000 -0.87913
|
|
12 8PX -1.48935 0.00000 0.00000 2.16408 0.00000
|
|
13 8PY 0.00000 0.00000 -11.40344 0.00000 0.00000
|
|
14 8PZ 0.00000 -7.76833 0.00000 0.00000 2.32874
|
|
15 9PX -0.40725 0.00000 0.00000 -0.47420 0.00000
|
|
16 9PY 0.00000 0.00000 -1.35333 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.75524 0.00000 0.00000 0.20232
|
|
18 10D 0 0.00000 -0.02543 0.00000 0.00000 -0.21818
|
|
19 10D+1 -0.00739 0.00000 0.00000 0.04013 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.18937 0.00000 0.00000
|
|
21 10D+2 0.00000 0.04907 0.00000 0.00000 0.66602
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 1.14044 0.00000 0.00000 -0.08952
|
|
24 11D+1 1.52800 0.00000 0.00000 -0.51022 0.00000
|
|
25 11D-1 0.00000 0.00000 4.98970 0.00000 0.00000
|
|
26 11D+2 0.00000 -1.35744 0.00000 0.00000 -0.17027
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -0.16558 0.26382 0.00000 -0.44264
|
|
29 2S 0.00000 -8.69140 12.88563 0.00000 2.35279
|
|
30 3S 0.00000 -1.42666 1.63129 0.00000 0.35386
|
|
31 4PX -0.03433 0.00000 0.00000 -0.03201 0.00000
|
|
32 4PY 0.00000 -0.01250 0.01939 0.00000 -0.07955
|
|
33 4PZ 0.00000 0.02152 -0.03038 0.00000 0.01983
|
|
34 5PX 1.60671 0.00000 0.00000 -0.53350 0.00000
|
|
35 5PY 0.00000 2.74675 -2.81400 0.00000 -0.38995
|
|
36 5PZ 0.00000 -2.23111 3.60582 0.00000 0.30477
|
|
37 3 H 1S 0.00000 -0.16558 -0.26382 0.00000 -0.44264
|
|
38 2S 0.00000 -8.69140 -12.88563 0.00000 2.35279
|
|
39 3S 0.00000 -1.42666 -1.63129 0.00000 0.35386
|
|
40 4PX -0.03433 0.00000 0.00000 -0.03201 0.00000
|
|
41 4PY 0.00000 0.01250 0.01939 0.00000 0.07955
|
|
42 4PZ 0.00000 0.02152 0.03038 0.00000 0.01983
|
|
43 5PX 1.60671 0.00000 0.00000 -0.53350 0.00000
|
|
44 5PY 0.00000 -2.74675 -2.81400 0.00000 0.38995
|
|
45 5PZ 0.00000 -2.23111 -3.60582 0.00000 0.30477
|
|
31 32 33 34 35
|
|
(A1)--V (B2)--V (A2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 0.80491 0.82017 0.86523 0.87247 0.87834
|
|
1 1 P 1S -0.00109 0.00000 0.00000 -0.00193 0.00000
|
|
2 2S -0.01572 0.00000 0.00000 -0.01666 0.00000
|
|
3 3S -0.03832 0.00000 0.00000 -0.05653 0.00000
|
|
4 4S 4.12073 0.00000 0.00000 1.11174 0.00000
|
|
5 5S 0.64017 0.00000 0.00000 0.00414 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.01814
|
|
7 6PY 0.00000 0.27648 0.00000 0.00000 0.00000
|
|
8 6PZ 0.20166 0.00000 0.00000 0.00872 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.06342
|
|
10 7PY 0.00000 -1.38898 0.00000 0.00000 0.00000
|
|
11 7PZ -1.06514 0.00000 0.00000 -0.09658 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.01642
|
|
13 8PY 0.00000 2.60641 0.00000 0.00000 0.00000
|
|
14 8PZ 0.12594 0.00000 0.00000 -0.10545 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.01378
|
|
16 9PY 0.00000 -0.62187 0.00000 0.00000 0.00000
|
|
17 9PZ -0.29223 0.00000 0.00000 0.01338 0.00000
|
|
18 10D 0 0.00474 0.00000 0.00000 1.08404 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 1.17026
|
|
20 10D-1 0.00000 0.05298 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.37882 0.00000 0.00000 0.35521 0.00000
|
|
22 10D-2 0.00000 0.00000 1.16656 0.00000 0.00000
|
|
23 11D 0 -0.83277 0.00000 0.00000 -0.94758 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.78093
|
|
25 11D-1 0.00000 -0.99548 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.15686 0.00000 0.00000 -0.36980 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.75304 0.00000 0.00000
|
|
28 2 H 1S 0.47764 -0.25192 0.00000 0.11060 0.00000
|
|
29 2S -2.34961 -0.75949 0.00000 -0.58609 0.00000
|
|
30 3S -0.23374 0.85404 0.00000 0.00212 0.00000
|
|
31 4PX 0.00000 0.00000 0.07940 0.00000 -0.07204
|
|
32 4PY -0.01357 0.04873 0.00000 -0.06170 0.00000
|
|
33 4PZ 0.03841 -0.06452 0.00000 -0.07517 0.00000
|
|
34 5PX 0.00000 0.00000 -0.00161 0.00000 -0.03076
|
|
35 5PY 0.53292 -0.78928 0.00000 0.10534 0.00000
|
|
36 5PZ -1.54191 0.02182 0.00000 -0.37882 0.00000
|
|
37 3 H 1S 0.47764 0.25192 0.00000 0.11060 0.00000
|
|
38 2S -2.34961 0.75949 0.00000 -0.58609 0.00000
|
|
39 3S -0.23374 -0.85404 0.00000 0.00212 0.00000
|
|
40 4PX 0.00000 0.00000 -0.07940 0.00000 -0.07204
|
|
41 4PY 0.01357 0.04873 0.00000 0.06170 0.00000
|
|
42 4PZ 0.03841 0.06452 0.00000 -0.07517 0.00000
|
|
43 5PX 0.00000 0.00000 0.00161 0.00000 -0.03076
|
|
44 5PY -0.53292 -0.78928 0.00000 -0.10534 0.00000
|
|
45 5PZ -1.54191 -0.02182 0.00000 -0.37882 0.00000
|
|
36 37 38 39 40
|
|
(B2)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.99736 1.08062 1.24575 1.29837 1.79835
|
|
1 1 P 1S 0.00000 -0.06377 0.00000 -0.13346 0.00000
|
|
2 2S 0.00000 -0.38860 0.00000 -1.03847 0.00000
|
|
3 3S 0.00000 -1.65801 0.00000 -3.88226 0.00000
|
|
4 4S 0.00000 9.74623 0.00000 20.93562 0.00000
|
|
5 5S 0.00000 3.46771 0.00000 2.20965 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.10101 0.00000 -0.06148 0.00000 0.00383
|
|
8 6PZ 0.00000 -0.08809 0.00000 0.01461 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.46669 0.00000 0.19786 0.00000 0.04351
|
|
11 7PZ 0.00000 0.36905 0.00000 0.06147 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -14.29482 0.00000 -1.46087 0.00000 -0.92610
|
|
14 8PZ 0.00000 -4.95005 0.00000 -9.59245 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -0.19194 0.00000 -0.37261 0.00000 0.13165
|
|
17 9PZ 0.00000 -0.87153 0.00000 -0.29673 0.00000
|
|
18 10D 0 0.00000 -0.32249 0.00000 0.23017 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.99702 0.00000 -1.03823 0.00000 -0.08950
|
|
21 10D+2 0.00000 0.68695 0.00000 -0.68985 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.77243 0.00000 1.38742 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 4.43365 0.00000 1.04648 0.00000 0.47778
|
|
26 11D+2 0.00000 -1.40775 0.00000 -1.29771 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.56742 0.77087 -0.95876 -0.45682 -0.04637
|
|
29 2S 16.98031 -6.72290 2.82198 -10.70921 1.40368
|
|
30 3S -0.04554 -0.67843 0.01296 -0.33192 -0.02321
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.04511 0.09616 -0.04625 0.03310 0.67871
|
|
33 4PZ 0.07285 -0.05972 0.10238 -0.09766 0.45463
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY -4.29900 1.31930 -0.50880 3.13974 -0.82192
|
|
36 5PZ 4.32019 -1.23359 0.26388 -2.38223 -0.06025
|
|
37 3 H 1S 0.56742 0.77087 0.95876 -0.45682 0.04637
|
|
38 2S -16.98031 -6.72290 -2.82198 -10.70921 -1.40368
|
|
39 3S 0.04554 -0.67843 -0.01296 -0.33192 0.02321
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.04511 -0.09616 -0.04625 -0.03310 0.67871
|
|
42 4PZ -0.07285 -0.05972 -0.10238 -0.09766 -0.45463
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -4.29900 -1.31930 -0.50880 -3.13974 -0.82192
|
|
45 5PZ -4.32019 -1.23359 -0.26388 -2.38223 0.06025
|
|
41 42 43 44 45
|
|
(A2)--V (B1)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.87319 1.91960 2.00017 2.29464 2.32167
|
|
1 1 P 1S 0.00000 0.00000 -0.02827 0.03560 0.00000
|
|
2 2S 0.00000 0.00000 -0.13255 -0.07717 0.00000
|
|
3 3S 0.00000 0.00000 -0.69332 0.49552 0.00000
|
|
4 4S 0.00000 0.00000 3.22046 -0.07175 0.00000
|
|
5 5S 0.00000 0.00000 0.40983 -0.24466 0.00000
|
|
6 6PX 0.00000 0.05110 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.18884
|
|
8 6PZ 0.00000 0.00000 -0.00923 0.15985 0.00000
|
|
9 7PX 0.00000 -0.19018 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.96483
|
|
11 7PZ 0.00000 0.00000 0.12195 -0.80147 0.00000
|
|
12 8PX 0.00000 0.50066 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -1.17528
|
|
14 8PZ 0.00000 0.00000 -1.23206 0.16282 0.00000
|
|
15 9PX 0.00000 0.16672 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.39024
|
|
17 9PZ 0.00000 0.00000 0.09865 0.01491 0.00000
|
|
18 10D 0 0.00000 0.00000 0.43422 0.39249 0.00000
|
|
19 10D+1 0.00000 0.39775 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -1.09148
|
|
21 10D+2 0.00000 0.00000 0.32275 -0.37356 0.00000
|
|
22 10D-2 -0.41265 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.26526 -0.13762 0.00000
|
|
24 11D+1 0.00000 -0.44266 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.71968
|
|
26 11D+2 0.00000 0.00000 -0.52906 0.02505 0.00000
|
|
27 11D-2 0.45713 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00000 0.00778 -0.37966 -0.56751
|
|
29 2S 0.00000 0.00000 -1.64419 -0.01338 1.32770
|
|
30 3S 0.00000 0.00000 -0.08248 0.14095 0.56498
|
|
31 4PX 0.83799 0.84484 0.00000 0.00000 0.00000
|
|
32 4PY 0.00000 0.00000 0.37177 0.90003 0.63107
|
|
33 4PZ 0.00000 0.00000 0.78529 -0.44845 -0.86252
|
|
34 5PX -0.65061 -0.65324 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 0.00000 0.13385 -0.31382 -0.35562
|
|
36 5PZ 0.00000 0.00000 -0.87465 0.09144 0.53720
|
|
37 3 H 1S 0.00000 0.00000 0.00778 -0.37966 0.56751
|
|
38 2S 0.00000 0.00000 -1.64419 -0.01338 -1.32770
|
|
39 3S 0.00000 0.00000 -0.08248 0.14095 -0.56498
|
|
40 4PX -0.83799 0.84484 0.00000 0.00000 0.00000
|
|
41 4PY 0.00000 0.00000 -0.37177 -0.90003 0.63107
|
|
42 4PZ 0.00000 0.00000 0.78529 -0.44845 0.86252
|
|
43 5PX 0.65061 -0.65324 0.00000 0.00000 0.00000
|
|
44 5PY 0.00000 0.00000 -0.13385 0.31382 -0.35562
|
|
45 5PZ 0.00000 0.00000 -0.87465 0.09144 -0.53720
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08005
|
|
2 2S -0.30302 1.15000
|
|
3 3S 0.02449 -0.09088 0.24169
|
|
4 4S 0.05313 -0.21841 0.26503 0.33069
|
|
5 5S 0.00261 -0.01116 0.01580 0.02778 0.00463
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00328 0.01253 -0.02579 -0.05433 -0.01177
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00842 -0.03369 0.06031 0.13479 0.02835
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00168 -0.00233 0.05611 0.11010 0.02184
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00059 -0.00211 0.00526 0.00839 0.00128
|
|
18 10D 0 -0.00021 0.00087 -0.00185 -0.00652 -0.00174
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00007 0.00020 -0.00004 0.00599 0.00218
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00070 -0.00337 -0.00115 -0.00311 -0.00087
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00089 0.00430 0.00100 0.00223 0.00063
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00678 -0.02582 0.04285 0.00336 -0.01328
|
|
29 2S -0.00951 0.04295 -0.02175 -0.04966 -0.00957
|
|
30 3S -0.00015 0.00073 -0.00150 -0.00392 -0.00092
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.00081 0.00323 -0.00468 -0.00241 0.00073
|
|
33 4PZ 0.00105 -0.00421 0.00638 0.00574 -0.00010
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00232 -0.01061 0.00400 0.00607 0.00056
|
|
36 5PZ -0.00190 0.00871 -0.00361 -0.00551 -0.00055
|
|
37 3 H 1S 0.00678 -0.02582 0.04285 0.00336 -0.01328
|
|
38 2S -0.00951 0.04295 -0.02175 -0.04966 -0.00957
|
|
39 3S -0.00015 0.00073 -0.00150 -0.00392 -0.00092
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00081 -0.00323 0.00468 0.00241 -0.00073
|
|
42 4PZ 0.00105 -0.00421 0.00638 0.00574 -0.00010
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00232 0.01061 -0.00400 -0.00607 -0.00056
|
|
45 5PZ -0.00190 0.00871 -0.00361 -0.00551 -0.00055
|
|
6 7 8 9 10
|
|
6 6PX 1.04403
|
|
7 6PY 0.00000 1.01818
|
|
8 6PZ 0.00000 0.00000 1.02754
|
|
9 7PX -0.10934 0.00000 0.00000 0.29452
|
|
10 7PY 0.00000 -0.04393 0.00000 0.00000 0.13221
|
|
11 7PZ 0.00000 0.00000 -0.06590 0.00000 0.00000
|
|
12 8PX -0.13477 0.00000 0.00000 0.30285 0.00000
|
|
13 8PY 0.00000 -0.05717 0.00000 0.00000 0.10755
|
|
14 8PZ 0.00000 0.00000 -0.06784 0.00000 0.00000
|
|
15 9PX -0.01106 0.00000 0.00000 0.02731 0.00000
|
|
16 9PY 0.00000 0.00303 0.00000 0.00000 -0.00450
|
|
17 9PZ 0.00000 0.00000 -0.00335 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00468 0.00000 0.00000
|
|
19 10D+1 0.00333 0.00000 0.00000 -0.00878 0.00000
|
|
20 10D-1 0.00000 0.01567 0.00000 0.00000 -0.03508
|
|
21 10D+2 0.00000 0.00000 -0.00682 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00391 0.00000 0.00000
|
|
24 11D+1 0.00558 0.00000 0.00000 -0.01122 0.00000
|
|
25 11D-1 0.00000 0.00980 0.00000 0.00000 -0.01653
|
|
26 11D+2 0.00000 0.00000 -0.00218 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -0.05350 0.04661 0.00000 0.11325
|
|
29 2S 0.00000 -0.00945 0.02545 0.00000 0.02791
|
|
30 3S 0.00000 -0.00597 0.00266 0.00000 0.01028
|
|
31 4PX -0.00322 0.00000 0.00000 0.00711 0.00000
|
|
32 4PY 0.00000 0.00142 -0.00276 0.00000 -0.00316
|
|
33 4PZ 0.00000 -0.00269 0.00075 0.00000 0.00573
|
|
34 5PX 0.00126 0.00000 0.00000 -0.00161 0.00000
|
|
35 5PY 0.00000 -0.00252 -0.00080 0.00000 0.00543
|
|
36 5PZ 0.00000 0.00325 0.00169 0.00000 -0.00568
|
|
37 3 H 1S 0.00000 0.05350 0.04661 0.00000 -0.11325
|
|
38 2S 0.00000 0.00945 0.02545 0.00000 -0.02791
|
|
39 3S 0.00000 0.00597 0.00266 0.00000 -0.01028
|
|
40 4PX -0.00322 0.00000 0.00000 0.00711 0.00000
|
|
41 4PY 0.00000 0.00142 0.00276 0.00000 -0.00316
|
|
42 4PZ 0.00000 0.00269 0.00075 0.00000 -0.00573
|
|
43 5PX 0.00126 0.00000 0.00000 -0.00161 0.00000
|
|
44 5PY 0.00000 -0.00252 0.00080 0.00000 0.00543
|
|
45 5PZ 0.00000 -0.00325 0.00169 0.00000 0.00568
|
|
11 12 13 14 15
|
|
11 7PZ 0.18136
|
|
12 8PX 0.00000 0.31191
|
|
13 8PY 0.00000 0.00000 0.08796
|
|
14 8PZ 0.13829 0.00000 0.00000 0.10686
|
|
15 9PX 0.00000 0.02810 0.00000 0.00000 0.00253
|
|
16 9PY 0.00000 0.00000 -0.00369 0.00000 0.00000
|
|
17 9PZ 0.00772 0.00000 0.00000 0.00603 0.00000
|
|
18 10D 0 -0.01147 0.00000 0.00000 -0.00868 0.00000
|
|
19 10D+1 0.00000 -0.00903 0.00000 0.00000 -0.00081
|
|
20 10D-1 0.00000 0.00000 -0.02862 0.00000 0.00000
|
|
21 10D+2 0.01487 0.00000 0.00000 0.01117 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00579 0.00000 0.00000 -0.00451 0.00000
|
|
24 11D+1 0.00000 -0.01157 0.00000 0.00000 -0.00104
|
|
25 11D-1 0.00000 0.00000 -0.01354 0.00000 0.00000
|
|
26 11D+2 0.00422 0.00000 0.00000 0.00333 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.09916 0.00000 0.09247 -0.07276 0.00000
|
|
29 2S -0.06020 0.00000 0.02271 -0.04529 0.00000
|
|
30 3S -0.00595 0.00000 0.00842 -0.00453 0.00000
|
|
31 4PX 0.00000 0.00733 0.00000 0.00000 0.00066
|
|
32 4PY 0.00590 0.00000 -0.00258 0.00426 0.00000
|
|
33 4PZ -0.00195 0.00000 0.00468 -0.00122 0.00000
|
|
34 5PX 0.00000 -0.00167 0.00000 0.00000 -0.00015
|
|
35 5PY 0.00284 0.00000 0.00443 0.00209 0.00000
|
|
36 5PZ -0.00288 0.00000 -0.00465 -0.00215 0.00000
|
|
37 3 H 1S -0.09916 0.00000 -0.09247 -0.07276 0.00000
|
|
38 2S -0.06020 0.00000 -0.02271 -0.04529 0.00000
|
|
39 3S -0.00595 0.00000 -0.00842 -0.00453 0.00000
|
|
40 4PX 0.00000 0.00733 0.00000 0.00000 0.00066
|
|
41 4PY -0.00590 0.00000 -0.00258 -0.00426 0.00000
|
|
42 4PZ -0.00195 0.00000 -0.00468 -0.00122 0.00000
|
|
43 5PX 0.00000 -0.00167 0.00000 0.00000 -0.00015
|
|
44 5PY -0.00284 0.00000 0.00443 -0.00209 0.00000
|
|
45 5PZ -0.00288 0.00000 0.00465 -0.00215 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00016
|
|
17 9PZ 0.00000 0.00036
|
|
18 10D 0 0.00000 -0.00046 0.00074
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00026
|
|
20 10D-1 0.00120 0.00000 0.00000 0.00000 0.00932
|
|
21 10D+2 0.00000 0.00057 -0.00099 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00024 0.00038 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
25 11D-1 0.00057 0.00000 0.00000 0.00000 0.00440
|
|
26 11D+2 0.00000 0.00018 -0.00027 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00388 -0.00331 0.00696 0.00000 -0.03011
|
|
29 2S -0.00095 -0.00258 0.00378 0.00000 -0.00740
|
|
30 3S -0.00035 -0.00025 0.00038 0.00000 -0.00274
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00021 0.00000
|
|
32 4PY 0.00011 0.00017 -0.00043 0.00000 0.00084
|
|
33 4PZ -0.00020 0.00000 0.00019 0.00000 -0.00152
|
|
34 5PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
35 5PY -0.00019 0.00016 -0.00015 0.00000 -0.00144
|
|
36 5PZ 0.00020 -0.00015 0.00016 0.00000 0.00151
|
|
37 3 H 1S 0.00388 -0.00331 0.00696 0.00000 0.03011
|
|
38 2S 0.00095 -0.00258 0.00378 0.00000 0.00740
|
|
39 3S 0.00035 -0.00025 0.00038 0.00000 0.00274
|
|
40 4PX 0.00000 0.00000 0.00000 -0.00021 0.00000
|
|
41 4PY 0.00011 -0.00017 0.00043 0.00000 0.00084
|
|
42 4PZ 0.00020 0.00000 0.00019 0.00000 0.00152
|
|
43 5PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
44 5PY -0.00019 -0.00016 0.00015 0.00000 -0.00144
|
|
45 5PZ -0.00020 -0.00015 0.00016 0.00000 -0.00151
|
|
21 22 23 24 25
|
|
21 10D+2 0.00133
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 -0.00050 0.00000 0.00021
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00043
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00208
|
|
26 11D+2 0.00036 0.00000 -0.00016 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00987 0.00000 0.00351 0.00000 -0.01423
|
|
29 2S -0.00487 0.00000 0.00180 0.00000 -0.00349
|
|
30 3S -0.00050 0.00000 0.00019 0.00000 -0.00130
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
32 4PY 0.00064 0.00000 -0.00022 0.00000 0.00040
|
|
33 4PZ -0.00032 0.00000 0.00009 0.00000 -0.00072
|
|
34 5PX 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
35 5PY 0.00015 0.00000 -0.00005 0.00000 -0.00068
|
|
36 5PZ -0.00017 0.00000 0.00006 0.00000 0.00072
|
|
37 3 H 1S -0.00987 0.00000 0.00351 0.00000 0.01423
|
|
38 2S -0.00487 0.00000 0.00180 0.00000 0.00349
|
|
39 3S -0.00050 0.00000 0.00019 0.00000 0.00130
|
|
40 4PX 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
41 4PY -0.00064 0.00000 0.00022 0.00000 0.00040
|
|
42 4PZ -0.00032 0.00000 0.00009 0.00000 0.00072
|
|
43 5PX 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
44 5PY -0.00015 0.00000 0.00005 0.00000 -0.00068
|
|
45 5PZ -0.00017 0.00000 0.00006 0.00000 -0.00072
|
|
26 27 28 29 30
|
|
26 11D+2 0.00012
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 H 1S -0.00253 0.00000 0.17781
|
|
29 2S -0.00126 0.00000 0.05580 0.02677
|
|
30 3S -0.00014 0.00000 0.01227 0.00414 0.00100
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00016 0.00000 -0.00825 -0.00252 -0.00046
|
|
33 4PZ -0.00007 0.00000 0.00842 0.00174 0.00053
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00002 0.00000 0.00429 -0.00007 0.00034
|
|
36 5PZ -0.00003 0.00000 -0.00432 -0.00002 -0.00036
|
|
37 3 H 1S -0.00253 0.00000 -0.01671 0.00798 -0.00542
|
|
38 2S -0.00126 0.00000 0.00798 0.01499 -0.00020
|
|
39 3S -0.00014 0.00000 -0.00542 -0.00020 -0.00061
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00016 0.00000 0.00282 0.00119 -0.00004
|
|
42 4PZ -0.00007 0.00000 -0.00142 -0.00067 -0.00037
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00002 0.00000 0.00503 0.00236 0.00051
|
|
45 5PZ -0.00003 0.00000 0.00545 0.00238 0.00053
|
|
31 32 33 34 35
|
|
31 4PX 0.00017
|
|
32 4PY 0.00000 0.00047
|
|
33 4PZ 0.00000 -0.00041 0.00050
|
|
34 5PX -0.00004 0.00000 0.00000 0.00001
|
|
35 5PY 0.00000 -0.00014 0.00032 0.00000 0.00038
|
|
36 5PZ 0.00000 0.00013 -0.00031 0.00000 -0.00037
|
|
37 3 H 1S 0.00000 -0.00282 -0.00142 0.00000 -0.00503
|
|
38 2S 0.00000 -0.00119 -0.00067 0.00000 -0.00236
|
|
39 3S 0.00000 0.00004 -0.00037 0.00000 -0.00051
|
|
40 4PX 0.00017 0.00000 0.00000 -0.00004 0.00000
|
|
41 4PY 0.00000 -0.00032 0.00014 0.00000 -0.00012
|
|
42 4PZ 0.00000 -0.00014 0.00000 0.00000 -0.00015
|
|
43 5PX -0.00004 0.00000 0.00000 0.00001 0.00000
|
|
44 5PY 0.00000 -0.00012 0.00015 0.00000 0.00006
|
|
45 5PZ 0.00000 -0.00014 0.00018 0.00000 0.00009
|
|
36 37 38 39 40
|
|
36 5PZ 0.00037
|
|
37 3 H 1S 0.00545 0.17781
|
|
38 2S 0.00238 0.05580 0.02677
|
|
39 3S 0.00053 0.01227 0.00414 0.00100
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
41 4PY 0.00014 0.00825 0.00252 0.00046 0.00000
|
|
42 4PZ 0.00018 0.00842 0.00174 0.00053 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
44 5PY -0.00009 -0.00429 0.00007 -0.00034 0.00000
|
|
45 5PZ -0.00012 -0.00432 -0.00002 -0.00036 0.00000
|
|
41 42 43 44 45
|
|
41 4PY 0.00047
|
|
42 4PZ 0.00041 0.00050
|
|
43 5PX 0.00000 0.00000 0.00001
|
|
44 5PY -0.00014 -0.00032 0.00000 0.00038
|
|
45 5PZ -0.00013 -0.00031 0.00000 0.00037 0.00037
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 P 1S 1.08005
|
|
2 2S -0.30302 1.15000
|
|
3 3S 0.02449 -0.09088 0.24169
|
|
4 4S 0.05313 -0.21841 0.26503 0.33069
|
|
5 5S 0.00261 -0.01116 0.01580 0.02778 0.00463
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00328 0.01253 -0.02579 -0.05433 -0.01177
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00842 -0.03369 0.06031 0.13479 0.02835
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00168 -0.00233 0.05611 0.11010 0.02184
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00059 -0.00211 0.00526 0.00839 0.00128
|
|
18 10D 0 -0.00021 0.00087 -0.00185 -0.00652 -0.00174
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00007 0.00020 -0.00004 0.00599 0.00218
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00070 -0.00337 -0.00115 -0.00311 -0.00087
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00089 0.00430 0.00100 0.00223 0.00063
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00678 -0.02582 0.04285 0.00336 -0.01328
|
|
29 2S -0.00951 0.04295 -0.02175 -0.04966 -0.00957
|
|
30 3S -0.00015 0.00073 -0.00150 -0.00392 -0.00092
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.00081 0.00323 -0.00468 -0.00241 0.00073
|
|
33 4PZ 0.00105 -0.00421 0.00638 0.00574 -0.00010
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00232 -0.01061 0.00400 0.00607 0.00056
|
|
36 5PZ -0.00190 0.00871 -0.00361 -0.00551 -0.00055
|
|
37 3 H 1S 0.00678 -0.02582 0.04285 0.00336 -0.01328
|
|
38 2S -0.00951 0.04295 -0.02175 -0.04966 -0.00957
|
|
39 3S -0.00015 0.00073 -0.00150 -0.00392 -0.00092
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00081 -0.00323 0.00468 0.00241 -0.00073
|
|
42 4PZ 0.00105 -0.00421 0.00638 0.00574 -0.00010
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00232 0.01061 -0.00400 -0.00607 -0.00056
|
|
45 5PZ -0.00190 0.00871 -0.00361 -0.00551 -0.00055
|
|
6 7 8 9 10
|
|
6 6PX 0.98861
|
|
7 6PY 0.00000 1.01818
|
|
8 6PZ 0.00000 0.00000 1.02754
|
|
9 7PX 0.01833 0.00000 0.00000 0.00034
|
|
10 7PY 0.00000 -0.04393 0.00000 0.00000 0.13221
|
|
11 7PZ 0.00000 0.00000 -0.06590 0.00000 0.00000
|
|
12 8PX -0.00330 0.00000 0.00000 -0.00006 0.00000
|
|
13 8PY 0.00000 -0.05717 0.00000 0.00000 0.10755
|
|
14 8PZ 0.00000 0.00000 -0.06784 0.00000 0.00000
|
|
15 9PX 0.00079 0.00000 0.00000 0.00001 0.00000
|
|
16 9PY 0.00000 0.00303 0.00000 0.00000 -0.00450
|
|
17 9PZ 0.00000 0.00000 -0.00335 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00468 0.00000 0.00000
|
|
19 10D+1 -0.00047 0.00000 0.00000 -0.00001 0.00000
|
|
20 10D-1 0.00000 0.01567 0.00000 0.00000 -0.03508
|
|
21 10D+2 0.00000 0.00000 -0.00682 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00391 0.00000 0.00000
|
|
24 11D+1 0.00070 0.00000 0.00000 0.00001 0.00000
|
|
25 11D-1 0.00000 0.00980 0.00000 0.00000 -0.01653
|
|
26 11D+2 0.00000 0.00000 -0.00218 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -0.05350 0.04661 0.00000 0.11325
|
|
29 2S 0.00000 -0.00945 0.02545 0.00000 0.02791
|
|
30 3S 0.00000 -0.00597 0.00266 0.00000 0.01028
|
|
31 4PX -0.00013 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00000 0.00142 -0.00276 0.00000 -0.00316
|
|
33 4PZ 0.00000 -0.00269 0.00075 0.00000 0.00573
|
|
34 5PX 0.00056 0.00000 0.00000 0.00001 0.00000
|
|
35 5PY 0.00000 -0.00252 -0.00080 0.00000 0.00543
|
|
36 5PZ 0.00000 0.00325 0.00169 0.00000 -0.00568
|
|
37 3 H 1S 0.00000 0.05350 0.04661 0.00000 -0.11325
|
|
38 2S 0.00000 0.00945 0.02545 0.00000 -0.02791
|
|
39 3S 0.00000 0.00597 0.00266 0.00000 -0.01028
|
|
40 4PX -0.00013 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00000 0.00142 0.00276 0.00000 -0.00316
|
|
42 4PZ 0.00000 0.00269 0.00075 0.00000 -0.00573
|
|
43 5PX 0.00056 0.00000 0.00000 0.00001 0.00000
|
|
44 5PY 0.00000 -0.00252 0.00080 0.00000 0.00543
|
|
45 5PZ 0.00000 -0.00325 0.00169 0.00000 0.00568
|
|
11 12 13 14 15
|
|
11 7PZ 0.18136
|
|
12 8PX 0.00000 0.00001
|
|
13 8PY 0.00000 0.00000 0.08796
|
|
14 8PZ 0.13829 0.00000 0.00000 0.10686
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00369 0.00000 0.00000
|
|
17 9PZ 0.00772 0.00000 0.00000 0.00603 0.00000
|
|
18 10D 0 -0.01147 0.00000 0.00000 -0.00868 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.02862 0.00000 0.00000
|
|
21 10D+2 0.01487 0.00000 0.00000 0.01117 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00579 0.00000 0.00000 -0.00451 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.01354 0.00000 0.00000
|
|
26 11D+2 0.00422 0.00000 0.00000 0.00333 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.09916 0.00000 0.09247 -0.07276 0.00000
|
|
29 2S -0.06020 0.00000 0.02271 -0.04529 0.00000
|
|
30 3S -0.00595 0.00000 0.00842 -0.00453 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00590 0.00000 -0.00258 0.00426 0.00000
|
|
33 4PZ -0.00195 0.00000 0.00468 -0.00122 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00284 0.00000 0.00443 0.00209 0.00000
|
|
36 5PZ -0.00288 0.00000 -0.00465 -0.00215 0.00000
|
|
37 3 H 1S -0.09916 0.00000 -0.09247 -0.07276 0.00000
|
|
38 2S -0.06020 0.00000 -0.02271 -0.04529 0.00000
|
|
39 3S -0.00595 0.00000 -0.00842 -0.00453 0.00000
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00590 0.00000 -0.00258 -0.00426 0.00000
|
|
42 4PZ -0.00195 0.00000 -0.00468 -0.00122 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00284 0.00000 0.00443 -0.00209 0.00000
|
|
45 5PZ -0.00288 0.00000 0.00465 -0.00215 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00016
|
|
17 9PZ 0.00000 0.00036
|
|
18 10D 0 0.00000 -0.00046 0.00074
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00120 0.00000 0.00000 0.00000 0.00932
|
|
21 10D+2 0.00000 0.00057 -0.00099 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00024 0.00038 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00057 0.00000 0.00000 0.00000 0.00440
|
|
26 11D+2 0.00000 0.00018 -0.00027 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00388 -0.00331 0.00696 0.00000 -0.03011
|
|
29 2S -0.00095 -0.00258 0.00378 0.00000 -0.00740
|
|
30 3S -0.00035 -0.00025 0.00038 0.00000 -0.00274
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00011 0.00017 -0.00043 0.00000 0.00084
|
|
33 4PZ -0.00020 0.00000 0.00019 0.00000 -0.00152
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY -0.00019 0.00016 -0.00015 0.00000 -0.00144
|
|
36 5PZ 0.00020 -0.00015 0.00016 0.00000 0.00151
|
|
37 3 H 1S 0.00388 -0.00331 0.00696 0.00000 0.03011
|
|
38 2S 0.00095 -0.00258 0.00378 0.00000 0.00740
|
|
39 3S 0.00035 -0.00025 0.00038 0.00000 0.00274
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00011 -0.00017 0.00043 0.00000 0.00084
|
|
42 4PZ 0.00020 0.00000 0.00019 0.00000 0.00152
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00019 -0.00016 0.00015 0.00000 -0.00144
|
|
45 5PZ -0.00020 -0.00015 0.00016 0.00000 -0.00151
|
|
21 22 23 24 25
|
|
21 10D+2 0.00133
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 -0.00050 0.00000 0.00021
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00208
|
|
26 11D+2 0.00036 0.00000 -0.00016 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00987 0.00000 0.00351 0.00000 -0.01423
|
|
29 2S -0.00487 0.00000 0.00180 0.00000 -0.00349
|
|
30 3S -0.00050 0.00000 0.00019 0.00000 -0.00130
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00064 0.00000 -0.00022 0.00000 0.00040
|
|
33 4PZ -0.00032 0.00000 0.00009 0.00000 -0.00072
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00015 0.00000 -0.00005 0.00000 -0.00068
|
|
36 5PZ -0.00017 0.00000 0.00006 0.00000 0.00072
|
|
37 3 H 1S -0.00987 0.00000 0.00351 0.00000 0.01423
|
|
38 2S -0.00487 0.00000 0.00180 0.00000 0.00349
|
|
39 3S -0.00050 0.00000 0.00019 0.00000 0.00130
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00064 0.00000 0.00022 0.00000 0.00040
|
|
42 4PZ -0.00032 0.00000 0.00009 0.00000 0.00072
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00015 0.00000 0.00005 0.00000 -0.00068
|
|
45 5PZ -0.00017 0.00000 0.00006 0.00000 -0.00072
|
|
26 27 28 29 30
|
|
26 11D+2 0.00012
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 H 1S -0.00253 0.00000 0.17781
|
|
29 2S -0.00126 0.00000 0.05580 0.02677
|
|
30 3S -0.00014 0.00000 0.01227 0.00414 0.00100
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00016 0.00000 -0.00825 -0.00252 -0.00046
|
|
33 4PZ -0.00007 0.00000 0.00842 0.00174 0.00053
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00002 0.00000 0.00429 -0.00007 0.00034
|
|
36 5PZ -0.00003 0.00000 -0.00432 -0.00002 -0.00036
|
|
37 3 H 1S -0.00253 0.00000 -0.01671 0.00798 -0.00542
|
|
38 2S -0.00126 0.00000 0.00798 0.01499 -0.00020
|
|
39 3S -0.00014 0.00000 -0.00542 -0.00020 -0.00061
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00016 0.00000 0.00282 0.00119 -0.00004
|
|
42 4PZ -0.00007 0.00000 -0.00142 -0.00067 -0.00037
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00002 0.00000 0.00503 0.00236 0.00051
|
|
45 5PZ -0.00003 0.00000 0.00545 0.00238 0.00053
|
|
31 32 33 34 35
|
|
31 4PX 0.00000
|
|
32 4PY 0.00000 0.00047
|
|
33 4PZ 0.00000 -0.00041 0.00050
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 -0.00014 0.00032 0.00000 0.00038
|
|
36 5PZ 0.00000 0.00013 -0.00031 0.00000 -0.00037
|
|
37 3 H 1S 0.00000 -0.00282 -0.00142 0.00000 -0.00503
|
|
38 2S 0.00000 -0.00119 -0.00067 0.00000 -0.00236
|
|
39 3S 0.00000 0.00004 -0.00037 0.00000 -0.00051
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00000 -0.00032 0.00014 0.00000 -0.00012
|
|
42 4PZ 0.00000 -0.00014 0.00000 0.00000 -0.00015
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY 0.00000 -0.00012 0.00015 0.00000 0.00006
|
|
45 5PZ 0.00000 -0.00014 0.00018 0.00000 0.00009
|
|
36 37 38 39 40
|
|
36 5PZ 0.00037
|
|
37 3 H 1S 0.00545 0.17781
|
|
38 2S 0.00238 0.05580 0.02677
|
|
39 3S 0.00053 0.01227 0.00414 0.00100
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00014 0.00825 0.00252 0.00046 0.00000
|
|
42 4PZ 0.00018 0.00842 0.00174 0.00053 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00009 -0.00429 0.00007 -0.00034 0.00000
|
|
45 5PZ -0.00012 -0.00432 -0.00002 -0.00036 0.00000
|
|
41 42 43 44 45
|
|
41 4PY 0.00047
|
|
42 4PZ 0.00041 0.00050
|
|
43 5PX 0.00000 0.00000 0.00000
|
|
44 5PY -0.00014 -0.00032 0.00000 0.00038
|
|
45 5PZ -0.00013 -0.00031 0.00000 0.00037 0.00037
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 P 1S 2.16011
|
|
2 2S -0.16157 2.29999
|
|
3 3S -0.00188 -0.03221 0.48339
|
|
4 4S 0.00425 -0.12380 0.45082 0.66139
|
|
5 5S 0.00009 -0.00296 0.01655 0.04503 0.00926
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00005 -0.00175 0.02067 0.00226 -0.00760
|
|
29 2S -0.00031 0.01043 -0.01978 -0.06361 -0.01242
|
|
30 3S 0.00000 0.00012 -0.00105 -0.00464 -0.00158
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00000 -0.00023 0.00179 0.00063 -0.00006
|
|
33 4PZ 0.00001 -0.00029 0.00237 0.00147 -0.00001
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY -0.00011 0.00342 -0.00347 -0.00507 -0.00023
|
|
36 5PZ -0.00009 0.00273 -0.00305 -0.00449 -0.00022
|
|
37 3 H 1S 0.00005 -0.00175 0.02067 0.00226 -0.00760
|
|
38 2S -0.00031 0.01043 -0.01978 -0.06361 -0.01242
|
|
39 3S 0.00000 0.00012 -0.00105 -0.00464 -0.00158
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00000 -0.00023 0.00179 0.00063 -0.00006
|
|
42 4PZ 0.00001 -0.00029 0.00237 0.00147 -0.00001
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00011 0.00342 -0.00347 -0.00507 -0.00023
|
|
45 5PZ -0.00009 0.00273 -0.00305 -0.00449 -0.00022
|
|
6 7 8 9 10
|
|
6 6PX 2.03264
|
|
7 6PY 0.00000 2.03635
|
|
8 6PZ 0.00000 0.00000 2.05507
|
|
9 7PX -0.02872 0.00000 0.00000 0.29486
|
|
10 7PY 0.00000 -0.02772 0.00000 0.00000 0.26441
|
|
11 7PZ 0.00000 0.00000 -0.04158 0.00000 0.00000
|
|
12 8PX -0.01230 0.00000 0.00000 0.19413 0.00000
|
|
13 8PY 0.00000 -0.01019 0.00000 0.00000 0.13792
|
|
14 8PZ 0.00000 0.00000 -0.01209 0.00000 0.00000
|
|
15 9PX -0.00021 0.00000 0.00000 0.00580 0.00000
|
|
16 9PY 0.00000 0.00013 0.00000 0.00000 -0.00191
|
|
17 9PZ 0.00000 0.00000 -0.00014 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -0.00259 -0.00219 0.00000 0.05699
|
|
29 2S 0.00000 -0.00051 -0.00133 0.00000 0.01248
|
|
30 3S 0.00000 -0.00006 -0.00002 0.00000 0.00102
|
|
31 4PX -0.00003 0.00000 0.00000 0.00096 0.00000
|
|
32 4PY 0.00000 -0.00008 -0.00019 0.00000 0.00079
|
|
33 4PZ 0.00000 -0.00019 -0.00004 0.00000 0.00291
|
|
34 5PX 0.00008 0.00000 0.00000 -0.00054 0.00000
|
|
35 5PY 0.00000 0.00000 -0.00006 0.00000 0.00081
|
|
36 5PZ 0.00000 0.00026 0.00001 0.00000 -0.00289
|
|
37 3 H 1S 0.00000 -0.00259 -0.00219 0.00000 0.05699
|
|
38 2S 0.00000 -0.00051 -0.00133 0.00000 0.01248
|
|
39 3S 0.00000 -0.00006 -0.00002 0.00000 0.00102
|
|
40 4PX -0.00003 0.00000 0.00000 0.00096 0.00000
|
|
41 4PY 0.00000 -0.00008 -0.00019 0.00000 0.00079
|
|
42 4PZ 0.00000 -0.00019 -0.00004 0.00000 0.00291
|
|
43 5PX 0.00008 0.00000 0.00000 -0.00054 0.00000
|
|
44 5PY 0.00000 0.00000 -0.00006 0.00000 0.00081
|
|
45 5PZ 0.00000 0.00026 0.00001 0.00000 -0.00289
|
|
11 12 13 14 15
|
|
11 7PZ 0.36273
|
|
12 8PX 0.00000 0.31193
|
|
13 8PY 0.00000 0.00000 0.17591
|
|
14 8PZ 0.17733 0.00000 0.00000 0.21373
|
|
15 9PX 0.00000 0.01786 0.00000 0.00000 0.00253
|
|
16 9PY 0.00000 0.00000 -0.00469 0.00000 0.00000
|
|
17 9PZ 0.00328 0.00000 0.00000 0.00766 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.04854 0.00000 0.06687 0.05118 0.00000
|
|
29 2S 0.02619 0.00000 0.01980 0.03841 0.00000
|
|
30 3S 0.00058 0.00000 0.00271 0.00142 0.00000
|
|
31 4PX 0.00000 0.00140 0.00000 0.00000 0.00006
|
|
32 4PY 0.00299 0.00000 -0.00024 0.00121 0.00000
|
|
33 4PZ 0.00043 0.00000 0.00133 -0.00013 0.00000
|
|
34 5PX 0.00000 -0.00103 0.00000 0.00000 -0.00007
|
|
35 5PY 0.00145 0.00000 0.00285 0.00121 0.00000
|
|
36 5PZ -0.00051 0.00000 -0.00270 -0.00145 0.00000
|
|
37 3 H 1S 0.04854 0.00000 0.06687 0.05118 0.00000
|
|
38 2S 0.02619 0.00000 0.01980 0.03841 0.00000
|
|
39 3S 0.00058 0.00000 0.00271 0.00142 0.00000
|
|
40 4PX 0.00000 0.00140 0.00000 0.00000 0.00006
|
|
41 4PY 0.00299 0.00000 -0.00024 0.00121 0.00000
|
|
42 4PZ 0.00043 0.00000 0.00133 -0.00013 0.00000
|
|
43 5PX 0.00000 -0.00103 0.00000 0.00000 -0.00007
|
|
44 5PY 0.00145 0.00000 0.00285 0.00121 0.00000
|
|
45 5PZ -0.00051 0.00000 -0.00270 -0.00145 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00031
|
|
17 9PZ 0.00000 0.00072
|
|
18 10D 0 0.00000 0.00000 0.00149
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00026
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01864
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00042 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00488
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00137 0.00114 0.00132 0.00000 0.02149
|
|
29 2S -0.00066 0.00174 0.00027 0.00000 0.00200
|
|
30 3S -0.00021 0.00014 0.00000 0.00000 0.00005
|
|
31 4PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
32 4PY 0.00001 0.00001 0.00021 0.00000 0.00031
|
|
33 4PZ -0.00001 0.00000 -0.00006 0.00000 0.00051
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
35 5PY -0.00014 0.00003 0.00005 0.00000 0.00015
|
|
36 5PZ 0.00004 -0.00011 -0.00007 0.00000 0.00019
|
|
37 3 H 1S -0.00137 0.00114 0.00132 0.00000 0.02149
|
|
38 2S -0.00066 0.00174 0.00027 0.00000 0.00200
|
|
39 3S -0.00021 0.00014 0.00000 0.00000 0.00005
|
|
40 4PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
41 4PY 0.00001 0.00001 0.00021 0.00000 0.00031
|
|
42 4PZ -0.00001 0.00000 -0.00006 0.00000 0.00051
|
|
43 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
44 5PY -0.00014 0.00003 0.00005 0.00000 0.00015
|
|
45 5PZ 0.00004 -0.00011 -0.00007 0.00000 0.00019
|
|
21 22 23 24 25
|
|
21 10D+2 0.00267
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00041
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00043
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00417
|
|
26 11D+2 0.00040 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00362 0.00000 0.00069 0.00000 0.01048
|
|
29 2S 0.00068 0.00000 0.00028 0.00000 0.00201
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
31 4PX 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
32 4PY -0.00002 0.00000 0.00007 0.00000 -0.00004
|
|
33 4PZ 0.00013 0.00000 -0.00004 0.00000 -0.00009
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
35 5PY -0.00004 0.00000 0.00003 0.00000 0.00032
|
|
36 5PZ 0.00003 0.00000 -0.00005 0.00000 0.00036
|
|
37 3 H 1S 0.00362 0.00000 0.00069 0.00000 0.01048
|
|
38 2S 0.00068 0.00000 0.00028 0.00000 0.00201
|
|
39 3S 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
40 4PX 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
41 4PY -0.00002 0.00000 0.00007 0.00000 -0.00004
|
|
42 4PZ 0.00013 0.00000 -0.00004 0.00000 -0.00009
|
|
43 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
44 5PY -0.00004 0.00000 0.00003 0.00000 0.00032
|
|
45 5PZ 0.00003 0.00000 -0.00005 0.00000 0.00036
|
|
26 27 28 29 30
|
|
26 11D+2 0.00024
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 H 1S 0.00096 0.00000 0.35562
|
|
29 2S 0.00037 0.00000 0.07643 0.05355
|
|
30 3S 0.00001 0.00000 0.00745 0.00585 0.00200
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
33 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
36 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
37 3 H 1S 0.00096 0.00000 -0.00084 0.00254 -0.00217
|
|
38 2S 0.00037 0.00000 0.00254 0.01205 -0.00020
|
|
39 3S 0.00001 0.00000 -0.00217 -0.00020 -0.00098
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00004 0.00000 0.00018 0.00028 0.00000
|
|
42 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00001 0.00000 0.00321 0.00239 0.00024
|
|
45 5PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4PX 0.00017
|
|
32 4PY 0.00000 0.00094
|
|
33 4PZ 0.00000 0.00000 0.00099
|
|
34 5PX -0.00002 0.00000 0.00000 0.00001
|
|
35 5PY 0.00000 -0.00014 0.00000 0.00000 0.00077
|
|
36 5PZ 0.00000 0.00000 -0.00029 0.00000 0.00000
|
|
37 3 H 1S 0.00000 0.00018 0.00000 0.00000 0.00321
|
|
38 2S 0.00000 0.00028 0.00000 0.00000 0.00239
|
|
39 3S 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00000 0.00003 0.00000 0.00000 0.00005
|
|
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY 0.00000 0.00005 0.00000 0.00000 -0.00005
|
|
45 5PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PZ 0.00074
|
|
37 3 H 1S 0.00000 0.35562
|
|
38 2S 0.00000 0.07643 0.05355
|
|
39 3S 0.00000 0.00745 0.00585 0.00200
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 5PZ -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 4PY 0.00094
|
|
42 4PZ 0.00000 0.00099
|
|
43 5PX 0.00000 0.00000 0.00001
|
|
44 5PY -0.00014 0.00000 0.00000 0.00077
|
|
45 5PZ 0.00000 -0.00029 0.00000 0.00000 0.00074
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 P 1S 2.00010 1.00005 1.00005 0.00000
|
|
2 2S 2.00835 1.00417 1.00417 0.00000
|
|
3 3S 0.91160 0.45580 0.45580 0.00000
|
|
4 4S 0.89078 0.44539 0.44539 0.00000
|
|
5 5S 0.02376 0.01188 0.01188 0.00000
|
|
6 6PX 1.99150 0.99733 0.99416 0.00317
|
|
7 6PY 1.99224 0.99612 0.99612 0.00000
|
|
8 6PZ 1.99360 0.99680 0.99680 0.00000
|
|
9 7PX 0.46692 0.46083 0.00609 0.45473
|
|
10 7PY 0.51692 0.25846 0.25846 0.00000
|
|
11 7PZ 0.66108 0.33054 0.33054 0.00000
|
|
12 8PX 0.51236 0.51268 -0.00033 0.51301
|
|
13 8PY 0.48019 0.24009 0.24009 0.00000
|
|
14 8PZ 0.57032 0.28516 0.28516 0.00000
|
|
15 9PX 0.02596 0.02594 0.00002 0.02592
|
|
16 9PY -0.01083 -0.00541 -0.00541 0.00000
|
|
17 9PZ 0.01741 0.00870 0.00870 0.00000
|
|
18 10D 0 0.00535 0.00268 0.00268 0.00000
|
|
19 10D+1 0.00052 0.00052 0.00000 0.00052
|
|
20 10D-1 0.07295 0.03647 0.03647 0.00000
|
|
21 10D+2 0.01186 0.00593 0.00593 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00278 0.00139 0.00139 0.00000
|
|
24 11D+1 0.00067 0.00067 0.00000 0.00067
|
|
25 11D-1 0.03535 0.01768 0.01768 0.00000
|
|
26 11D+2 0.00324 0.00162 0.00162 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.71320 0.35660 0.35660 0.00000
|
|
29 2S 0.16893 0.08446 0.08446 0.00000
|
|
30 3S 0.01080 0.00540 0.00540 0.00000
|
|
31 4PX 0.00265 0.00265 0.00000 0.00265
|
|
32 4PY 0.00846 0.00423 0.00423 0.00000
|
|
33 4PZ 0.00904 0.00452 0.00452 0.00000
|
|
34 5PX -0.00161 -0.00164 0.00003 -0.00166
|
|
35 5PY 0.00764 0.00382 0.00382 0.00000
|
|
36 5PZ -0.01159 -0.00580 -0.00580 0.00000
|
|
37 3 H 1S 0.71320 0.35660 0.35660 0.00000
|
|
38 2S 0.16893 0.08446 0.08446 0.00000
|
|
39 3S 0.01080 0.00540 0.00540 0.00000
|
|
40 4PX 0.00265 0.00265 0.00000 0.00265
|
|
41 4PY 0.00846 0.00423 0.00423 0.00000
|
|
42 4PZ 0.00904 0.00452 0.00452 0.00000
|
|
43 5PX -0.00161 -0.00164 0.00003 -0.00166
|
|
44 5PY 0.00764 0.00382 0.00382 0.00000
|
|
45 5PZ -0.01159 -0.00580 -0.00580 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 P 14.603135 0.290923 0.290923
|
|
2 H 0.290923 0.593383 0.023204
|
|
3 H 0.290923 0.023204 0.593383
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 P 0.996330 0.000846 0.000846
|
|
2 H 0.000846 0.000144 -0.000002
|
|
3 H 0.000846 -0.000002 0.000144
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 P -0.184981 0.998023
|
|
2 H 0.092491 0.000988
|
|
3 H 0.092491 0.000988
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 P 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 47.4182
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.6741 Tot= 0.6741
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -15.3843 YY= -14.1433 ZZ= -15.8106
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.2716 YY= 0.9695 ZZ= -0.6979
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2846 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.4445 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.1815 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -24.2680 YYYY= -30.7889 ZZZZ= -34.8536 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -9.4121 XXZZ= -10.0367 YYZZ= -10.1395
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.138424588818D+01 E-N=-8.370610104309D+02 KE= 3.417615674297D+02
|
|
Symmetry A1 KE= 2.793571322845D+02
|
|
Symmetry A2 KE= 1.635461926080D-34
|
|
Symmetry B1 KE= 3.084210695933D+01
|
|
Symmetry B2 KE= 3.156232818582D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -79.968195 106.215515
|
|
2 (A1)--O -7.508680 15.855057
|
|
3 (B2)--O -5.412750 14.770370
|
|
4 (A1)--O -5.399423 14.779783
|
|
5 (B1)--O -5.398384 14.770161
|
|
6 (A1)--O -0.853850 1.502827
|
|
7 (B2)--O -0.525690 1.010794
|
|
8 (A1)--O -0.435247 1.325385
|
|
9 (B1)--O -0.365745 1.301786
|
|
10 (A1)--V 0.036561 0.113505
|
|
11 (B2)--V 0.069946 0.120694
|
|
12 (B2)--V 0.098761 0.206863
|
|
13 (A1)--V 0.099336 0.182427
|
|
14 (B1)--V 0.102763 0.210525
|
|
15 (A1)--V 0.165655 0.406898
|
|
16 (B2)--V 0.202934 0.799138
|
|
17 (A1)--V 0.204578 0.666626
|
|
18 (A1)--V 0.260158 0.432320
|
|
19 (A2)--V 0.262405 0.420586
|
|
20 (B1)--V 0.264056 0.424918
|
|
21 (A1)--V 0.394416 0.659797
|
|
22 (B2)--V 0.399688 0.606991
|
|
23 (B2)--V 0.473995 0.555284
|
|
24 (A1)--V 0.478586 0.592224
|
|
25 (A2)--V 0.479755 0.531616
|
|
26 (B1)--V 0.486089 0.625790
|
|
27 (A1)--V 0.543613 1.270108
|
|
28 (B2)--V 0.571748 0.892926
|
|
29 (B1)--V 0.712653 2.404299
|
|
30 (A1)--V 0.761257 2.005725
|
|
31 (A1)--V 0.804909 1.731863
|
|
32 (B2)--V 0.820167 2.267784
|
|
33 (A2)--V 0.865227 1.475371
|
|
34 (A1)--V 0.872474 1.454233
|
|
35 (B1)--V 0.878342 1.482030
|
|
36 (B2)--V 0.997362 1.484702
|
|
37 (A1)--V 1.080624 2.106598
|
|
38 (B2)--V 1.245755 2.134575
|
|
39 (A1)--V 1.298369 2.277394
|
|
40 (B2)--V 1.798349 2.169525
|
|
41 (A2)--V 1.873185 2.259571
|
|
42 (B1)--V 1.919596 2.345092
|
|
43 (A1)--V 2.000174 2.463104
|
|
44 (A1)--V 2.294642 3.464442
|
|
45 (B2)--V 2.321669 3.391734
|
|
Total kinetic energy from orbitals= 3.430633531764D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 P(31) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 2.504350 -1.252205 -1.252145
|
|
2 Atom 0.005874 -0.001212 -0.004661
|
|
3 Atom 0.005874 -0.001212 -0.004661
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 -0.026687
|
|
3 Atom 0.000000 0.000000 0.026687
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -1.2522 -270.707 -96.595 -90.298 0.0000 1.0000 0.0000
|
|
1 P(31) Bbb -1.2521 -270.693 -96.590 -90.294 0.0000 0.0000 1.0000
|
|
Bcc 2.5043 541.400 193.185 180.592 1.0000 0.0000 0.0000
|
|
|
|
Baa -0.0297 -15.836 -5.651 -5.282 0.0000 0.6839 0.7295
|
|
2 H(1) Bbb 0.0059 3.134 1.118 1.045 1.0000 0.0000 0.0000
|
|
Bcc 0.0238 12.702 4.532 4.237 0.0000 0.7295 -0.6839
|
|
|
|
Baa -0.0297 -15.836 -5.651 -5.282 0.0000 -0.6839 0.7295
|
|
3 H(1) Bbb 0.0059 3.134 1.118 1.045 1.0000 0.0000 0.0000
|
|
Bcc 0.0238 12.702 4.532 4.237 0.0000 0.7295 0.6839
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 16:40:49 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2P1(2)\LOOS\05-Apr
|
|
-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp
|
|
rint\\G2\\0,2\P\X,1,1.\H,1,1.42692167,2,45.79311753\H,1,1.42692167,2,4
|
|
5.79311753,3,180.,0\\Version=ES64L-G09RevD.01\State=2-B1\HF=-341.86931
|
|
56\MP2=-341.9961267\MP3=-342.0180791\PUHF=-341.8693156\PMP2-0=-341.996
|
|
1267\MP4SDQ=-342.0213669\CCSD=-342.0217043\CCSD(T)=-342.0257444\RMSD=1
|
|
.768e-09\PG=C02V [C2(P1),SGV(H2)]\\@
|
|
|
|
|
|
THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS.
|
|
-- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D.
|
|
Job cpu time: 0 days 0 hours 0 minutes 26.8 seconds.
|
|
File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 16:40:49 2019.
|