1231 lines
69 KiB
Plaintext
1231 lines
69 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
|
||
|
|
Input=O2.inp
|
||
|
|
Output=O2.out
|
||
|
|
Initial command:
|
||
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40002.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
||
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40003.
|
||
|
|
|
||
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||
|
|
Gaussian, Inc. All Rights Reserved.
|
||
|
|
|
||
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
||
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
||
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
||
|
|
trademark of Gaussian, Inc.
|
||
|
|
|
||
|
|
This software contains proprietary and confidential information,
|
||
|
|
including trade secrets, belonging to Gaussian, Inc.
|
||
|
|
|
||
|
|
This software is provided under written license and may be
|
||
|
|
used, copied, transmitted, or stored only in accord with that
|
||
|
|
written license.
|
||
|
|
|
||
|
|
The following legend is applicable only to US Government
|
||
|
|
contracts under FAR:
|
||
|
|
|
||
|
|
RESTRICTED RIGHTS LEGEND
|
||
|
|
|
||
|
|
Use, reproduction and disclosure by the US Government is
|
||
|
|
subject to restrictions as set forth in subparagraphs (a)
|
||
|
|
and (c) of the Commercial Computer Software - Restricted
|
||
|
|
Rights clause in FAR 52.227-19.
|
||
|
|
|
||
|
|
Gaussian, Inc.
|
||
|
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------
|
||
|
|
Warning -- This program may not be used in any manner that
|
||
|
|
competes with the business of Gaussian, Inc. or will provide
|
||
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
||
|
|
of this program is prohibited from giving any competitor of
|
||
|
|
Gaussian, Inc. access to this program. By using this program,
|
||
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
||
|
|
business of creating and licensing software in the field of
|
||
|
|
computational chemistry and represents and warrants to the
|
||
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
||
|
|
it will not use this program in any manner prohibited above.
|
||
|
|
---------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
Cite this work as:
|
||
|
|
Gaussian 09, Revision D.01,
|
||
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||
|
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||
|
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||
|
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||
|
|
|
||
|
|
******************************************
|
||
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||
|
|
26-Mar-2019
|
||
|
|
******************************************
|
||
|
|
-------------------------------------
|
||
|
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
||
|
|
-------------------------------------
|
||
|
|
1/38=1/1;
|
||
|
|
2/12=2,17=6,18=5,40=1/2;
|
||
|
|
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||
|
|
4//1;
|
||
|
|
5/5=2,38=5/2;
|
||
|
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
||
|
|
9/5=7,14=2/13;
|
||
|
|
6/7=3/1;
|
||
|
|
99/5=1,9=1/99;
|
||
|
|
Leave Link 1 at Tue Mar 26 00:03:23 2019, MaxMem= 0 cpu: 0.0
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||
|
|
--
|
||
|
|
G2
|
||
|
|
--
|
||
|
|
Symbolic Z-matrix:
|
||
|
|
Charge = 0 Multiplicity = 3
|
||
|
|
O
|
||
|
|
O 1 r
|
||
|
|
Variables:
|
||
|
|
r 1.20639
|
||
|
|
|
||
|
|
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
|
||
|
|
NMic= 0 NMicF= 0.
|
||
|
|
Isotopes and Nuclear Properties:
|
||
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||
|
|
in nuclear magnetons)
|
||
|
|
|
||
|
|
Atom 1 2
|
||
|
|
IAtWgt= 16 16
|
||
|
|
AtmWgt= 15.9949146 15.9949146
|
||
|
|
NucSpn= 0 0
|
||
|
|
AtZEff= 0.0000000 0.0000000
|
||
|
|
NQMom= 0.0000000 0.0000000
|
||
|
|
NMagM= 0.0000000 0.0000000
|
||
|
|
AtZNuc= 8.0000000 8.0000000
|
||
|
|
Leave Link 101 at Tue Mar 26 00:03:23 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 8 0 0.000000 0.000000 0.000000
|
||
|
|
2 8 0 0.000000 0.000000 1.206391
|
||
|
|
---------------------------------------------------------------------
|
||
|
|
Stoichiometry O2(3)
|
||
|
|
Framework group D*H[C*(O.O)]
|
||
|
|
Deg. of freedom 1
|
||
|
|
Full point group D*H NOp 8
|
||
|
|
Largest Abelian subgroup D2H NOp 8
|
||
|
|
Largest concise Abelian subgroup C2 NOp 2
|
||
|
|
Standard orientation:
|
||
|
|
---------------------------------------------------------------------
|
||
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
|
Number Number Type X Y Z
|
||
|
|
---------------------------------------------------------------------
|
||
|
|
1 8 0 0.000000 0.000000 0.603195
|
||
|
|
2 8 0 0.000000 0.000000 -0.603195
|
||
|
|
---------------------------------------------------------------------
|
||
|
|
Rotational constants (GHZ): 0.0000000 43.4199499 43.4199499
|
||
|
|
Leave Link 202 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||
|
|
Standard basis: CC-pVDZ (5D, 7F)
|
||
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||
|
|
Ernie: 4 primitive shells out of 44 were deleted.
|
||
|
|
AO basis set (Overlap normalization):
|
||
|
|
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.139873997233
|
||
|
|
0.1172000000D+05 0.7118644339D-03
|
||
|
|
0.1759000000D+04 0.5485201992D-02
|
||
|
|
0.4008000000D+03 0.2790992963D-01
|
||
|
|
0.1137000000D+03 0.1051332075D+00
|
||
|
|
0.3703000000D+02 0.2840024898D+00
|
||
|
|
0.1327000000D+02 0.4516739459D+00
|
||
|
|
0.5025000000D+01 0.2732081255D+00
|
||
|
|
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 1.139873997233
|
||
|
|
0.1172000000D+05 0.7690300460D-05
|
||
|
|
0.4008000000D+03 0.3134845790D-03
|
||
|
|
0.1137000000D+03 -0.2966148530D-02
|
||
|
|
0.3703000000D+02 -0.1087535430D-01
|
||
|
|
0.1327000000D+02 -0.1207538168D+00
|
||
|
|
0.5025000000D+01 -0.1062752639D+00
|
||
|
|
0.1013000000D+01 0.1095975478D+01
|
||
|
|
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.139873997233
|
||
|
|
0.3023000000D+00 0.1000000000D+01
|
||
|
|
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 1.139873997233
|
||
|
|
0.1770000000D+02 0.6267916628D-01
|
||
|
|
0.3854000000D+01 0.3335365659D+00
|
||
|
|
0.1046000000D+01 0.7412396416D+00
|
||
|
|
Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 1.139873997233
|
||
|
|
0.2753000000D+00 0.1000000000D+01
|
||
|
|
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 1.139873997233
|
||
|
|
0.1185000000D+01 0.1000000000D+01
|
||
|
|
Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 0.000000000000 -1.139873997233
|
||
|
|
0.1172000000D+05 0.7118644339D-03
|
||
|
|
0.1759000000D+04 0.5485201992D-02
|
||
|
|
0.4008000000D+03 0.2790992963D-01
|
||
|
|
0.1137000000D+03 0.1051332075D+00
|
||
|
|
0.3703000000D+02 0.2840024898D+00
|
||
|
|
0.1327000000D+02 0.4516739459D+00
|
||
|
|
0.5025000000D+01 0.2732081255D+00
|
||
|
|
Atom O2 Shell 8 S 7 bf 16 - 16 0.000000000000 0.000000000000 -1.139873997233
|
||
|
|
0.1172000000D+05 0.7690300460D-05
|
||
|
|
0.4008000000D+03 0.3134845790D-03
|
||
|
|
0.1137000000D+03 -0.2966148530D-02
|
||
|
|
0.3703000000D+02 -0.1087535430D-01
|
||
|
|
0.1327000000D+02 -0.1207538168D+00
|
||
|
|
0.5025000000D+01 -0.1062752639D+00
|
||
|
|
0.1013000000D+01 0.1095975478D+01
|
||
|
|
Atom O2 Shell 9 S 1 bf 17 - 17 0.000000000000 0.000000000000 -1.139873997233
|
||
|
|
0.3023000000D+00 0.1000000000D+01
|
||
|
|
Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 0.000000000000 -1.139873997233
|
||
|
|
0.1770000000D+02 0.6267916628D-01
|
||
|
|
0.3854000000D+01 0.3335365659D+00
|
||
|
|
0.1046000000D+01 0.7412396416D+00
|
||
|
|
Atom O2 Shell 11 P 1 bf 21 - 23 0.000000000000 0.000000000000 -1.139873997233
|
||
|
|
0.2753000000D+00 0.1000000000D+01
|
||
|
|
Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 0.000000000000 -1.139873997233
|
||
|
|
0.1185000000D+01 0.1000000000D+01
|
||
|
|
There are 8 symmetry adapted cartesian basis functions of AG symmetry.
|
||
|
|
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
|
||
|
|
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
|
||
|
|
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
|
||
|
|
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
|
||
|
|
There are 8 symmetry adapted cartesian basis functions of B1U symmetry.
|
||
|
|
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
|
||
|
|
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
|
||
|
|
There are 7 symmetry adapted basis functions of AG symmetry.
|
||
|
|
There are 1 symmetry adapted basis functions of B1G symmetry.
|
||
|
|
There are 3 symmetry adapted basis functions of B2G symmetry.
|
||
|
|
There are 3 symmetry adapted basis functions of B3G symmetry.
|
||
|
|
There are 1 symmetry adapted basis functions of AU symmetry.
|
||
|
|
There are 7 symmetry adapted basis functions of B1U symmetry.
|
||
|
|
There are 3 symmetry adapted basis functions of B2U symmetry.
|
||
|
|
There are 3 symmetry adapted basis functions of B3U symmetry.
|
||
|
|
28 basis functions, 66 primitive gaussians, 30 cartesian basis functions
|
||
|
|
9 alpha electrons 7 beta electrons
|
||
|
|
nuclear repulsion energy 28.0732783428 Hartrees.
|
||
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
|
NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
|
Integral buffers will be 131072 words long.
|
||
|
|
Raffenetti 2 integral format.
|
||
|
|
Two-electron integral symmetry is turned on.
|
||
|
|
Leave Link 301 at Tue Mar 26 00:03:23 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= 28 RedAO= T EigKep= 2.74D-02 NBF= 7 1 3 3 1 7 3 3
|
||
|
|
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3
|
||
|
|
Leave Link 302 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
|
DipDrv: MaxL=1.
|
||
|
|
Leave Link 303 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
|
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
||
|
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
||
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
Harris En= -149.552084421032
|
||
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
|
Initial guess orbital symmetries:
|
||
|
|
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
||
|
|
(PIG)
|
||
|
|
Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
|
||
|
|
(SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
|
||
|
|
(SGG) (PIG) (PIG) (SGU)
|
||
|
|
The electronic state of the initial guess is 3-SGG.
|
||
|
|
Leave Link 401 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
|
Restricted open shell SCF:
|
||
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
|
Integral symmetry usage will be decided dynamically.
|
||
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=942173.
|
||
|
|
IVT= 21794 IEndB= 21794 NGot= 33554432 MDV= 33507269
|
||
|
|
LenX= 33507269 LenY= 33505928
|
||
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
|
Requested convergence on energy=1.00D-06.
|
||
|
|
No special actions if energy rises.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
|
||
|
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
|
E= -149.594113563352
|
||
|
|
DIIS: error= 6.14D-02 at cycle 1 NSaved= 1.
|
||
|
|
NSaved= 1 IEnMin= 1 EnMin= -149.594113563352 IErMin= 1 ErrMin= 6.14D-02
|
||
|
|
ErrMax= 6.14D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-02 BMatP= 5.15D-02
|
||
|
|
IDIUse=3 WtCom= 3.86D-01 WtEn= 6.14D-01
|
||
|
|
Coeff-Com: 0.100D+01
|
||
|
|
Coeff-En: 0.100D+01
|
||
|
|
Coeff: 0.100D+01
|
||
|
|
Gap= 0.603 Goal= None Shift= 0.000
|
||
|
|
GapD= 0.603 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
|
RMSDP=2.70D-03 MaxDP=1.70D-02 OVMax= 1.54D-02
|
||
|
|
|
||
|
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
|
E= -149.608045587045 Delta-E= -0.013932023694 Rises=F Damp=F
|
||
|
|
DIIS: error= 3.94D-03 at cycle 2 NSaved= 2.
|
||
|
|
NSaved= 2 IEnMin= 2 EnMin= -149.608045587045 IErMin= 2 ErrMin= 3.94D-03
|
||
|
|
ErrMax= 3.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-04 BMatP= 5.15D-02
|
||
|
|
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.94D-02
|
||
|
|
Coeff-Com: -0.754D-02 0.101D+01
|
||
|
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.724D-02 0.101D+01
|
||
|
|
Gap= 0.593 Goal= None Shift= 0.000
|
||
|
|
RMSDP=4.86D-04 MaxDP=5.25D-03 DE=-1.39D-02 OVMax= 3.02D-03
|
||
|
|
|
||
|
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
|
E= -149.608288519624 Delta-E= -0.000242932579 Rises=F Damp=F
|
||
|
|
DIIS: error= 7.00D-04 at cycle 3 NSaved= 3.
|
||
|
|
NSaved= 3 IEnMin= 3 EnMin= -149.608288519624 IErMin= 3 ErrMin= 7.00D-04
|
||
|
|
ErrMax= 7.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 4.83D-04
|
||
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.00D-03
|
||
|
|
Coeff-Com: -0.105D-01 0.665D-01 0.944D+00
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.105D-01 0.660D-01 0.944D+00
|
||
|
|
Gap= 0.592 Goal= None Shift= 0.000
|
||
|
|
RMSDP=1.08D-04 MaxDP=1.01D-03 DE=-2.43D-04 OVMax= 8.86D-04
|
||
|
|
|
||
|
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
|
E= -149.608298345547 Delta-E= -0.000009825922 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.77D-04 at cycle 4 NSaved= 4.
|
||
|
|
NSaved= 4 IEnMin= 4 EnMin= -149.608298345547 IErMin= 4 ErrMin= 1.77D-04
|
||
|
|
ErrMax= 1.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 1.73D-05
|
||
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.77D-03
|
||
|
|
Coeff-Com: -0.467D-03-0.922D-02 0.714D-01 0.938D+00
|
||
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
|
Coeff: -0.466D-03-0.920D-02 0.713D-01 0.938D+00
|
||
|
|
Gap= 0.592 Goal= None Shift= 0.000
|
||
|
|
RMSDP=2.68D-05 MaxDP=2.70D-04 DE=-9.83D-06 OVMax= 2.29D-04
|
||
|
|
|
||
|
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
|
E= -149.608298893581 Delta-E= -0.000000548034 Rises=F Damp=F
|
||
|
|
DIIS: error= 5.27D-05 at cycle 5 NSaved= 5.
|
||
|
|
NSaved= 5 IEnMin= 5 EnMin= -149.608298893581 IErMin= 5 ErrMin= 5.27D-05
|
||
|
|
ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-08 BMatP= 7.02D-07
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.370D-03-0.496D-02-0.504D-01 0.108D+00 0.947D+00
|
||
|
|
Coeff: 0.370D-03-0.496D-02-0.504D-01 0.108D+00 0.947D+00
|
||
|
|
Gap= 0.592 Goal= None Shift= 0.000
|
||
|
|
RMSDP=7.40D-06 MaxDP=6.81D-05 DE=-5.48D-07 OVMax= 6.02D-05
|
||
|
|
|
||
|
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
|
E= -149.608298929976 Delta-E= -0.000000036394 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.05D-06 at cycle 6 NSaved= 6.
|
||
|
|
NSaved= 6 IEnMin= 6 EnMin= -149.608298929976 IErMin= 6 ErrMin= 2.05D-06
|
||
|
|
ErrMax= 2.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-10 BMatP= 4.87D-08
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.666D-04 0.100D-02 0.991D-02-0.291D-01-0.185D+00 0.120D+01
|
||
|
|
Coeff: -0.666D-04 0.100D-02 0.991D-02-0.291D-01-0.185D+00 0.120D+01
|
||
|
|
Gap= 0.592 Goal= None Shift= 0.000
|
||
|
|
RMSDP=6.66D-07 MaxDP=5.30D-06 DE=-3.64D-08 OVMax= 4.92D-06
|
||
|
|
|
||
|
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
|
E= -149.608298930152 Delta-E= -0.000000000176 Rises=F Damp=F
|
||
|
|
DIIS: error= 1.20D-07 at cycle 7 NSaved= 7.
|
||
|
|
NSaved= 7 IEnMin= 7 EnMin= -149.608298930152 IErMin= 7 ErrMin= 1.20D-07
|
||
|
|
ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-13 BMatP= 1.54D-10
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: 0.858D-05-0.141D-03-0.115D-02 0.375D-02 0.220D-01-0.168D+00
|
||
|
|
Coeff-Com: 0.114D+01
|
||
|
|
Coeff: 0.858D-05-0.141D-03-0.115D-02 0.375D-02 0.220D-01-0.168D+00
|
||
|
|
Coeff: 0.114D+01
|
||
|
|
Gap= 0.592 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.04D-08 MaxDP=2.53D-07 DE=-1.76D-10 OVMax= 3.17D-07
|
||
|
|
|
||
|
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
|
E= -149.608298930153 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
|
DIIS: error= 2.02D-08 at cycle 8 NSaved= 8.
|
||
|
|
NSaved= 8 IEnMin= 8 EnMin= -149.608298930153 IErMin= 8 ErrMin= 2.02D-08
|
||
|
|
ErrMax= 2.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.20D-15 BMatP= 5.36D-13
|
||
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
|
Coeff-Com: -0.159D-05 0.264D-04 0.211D-03-0.696D-03-0.401D-02 0.331D-01
|
||
|
|
Coeff-Com: -0.316D+00 0.129D+01
|
||
|
|
Coeff: -0.159D-05 0.264D-04 0.211D-03-0.696D-03-0.401D-02 0.331D-01
|
||
|
|
Coeff: -0.316D+00 0.129D+01
|
||
|
|
Gap= 0.592 Goal= None Shift= 0.000
|
||
|
|
RMSDP=3.85D-09 MaxDP=2.94D-08 DE=-7.96D-13 OVMax= 5.00D-08
|
||
|
|
|
||
|
|
SCF Done: E(ROHF) = -149.608298930 A.U. after 8 cycles
|
||
|
|
NFock= 8 Conv=0.39D-08 -V/T= 2.0008
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
|
<L.S>= 0.000000000000E+00
|
||
|
|
KE= 1.494873862265D+02 PE=-4.111141453137D+02 EE= 8.394518181430D+01
|
||
|
|
Annihilation of the first spin contaminant:
|
||
|
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
|
Leave Link 502 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
|
||
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
|
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
|
Largest valence mixing into a core orbital is 5.92D-05
|
||
|
|
Largest core mixing into a valence orbital is 2.93D-05
|
||
|
|
Largest valence mixing into a core orbital is 8.77D-05
|
||
|
|
Largest core mixing into a valence orbital is 5.77D-05
|
||
|
|
Range of M.O.s used for correlation: 3 28
|
||
|
|
NBasis= 28 NAE= 9 NBE= 7 NFC= 2 NFV= 0
|
||
|
|
NROrb= 26 NOA= 7 NOB= 5 NVA= 19 NVB= 21
|
||
|
|
Singles contribution to E2= -0.1205509756D-01
|
||
|
|
Leave Link 801 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
|
Semi-Direct transformation.
|
||
|
|
ModeAB= 4 MOrb= 7 LenV= 33371638
|
||
|
|
LASXX= 6117 LTotXX= 6117 LenRXX= 13659
|
||
|
|
LTotAB= 7542 MaxLAS= 51324 LenRXY= 0
|
||
|
|
NonZer= 19776 LenScr= 720896 LnRSAI= 51324
|
||
|
|
LnScr1= 720896 LExtra= 0 Total= 1506775
|
||
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=1 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.
|
||
|
|
ModeAB= 4 MOrb= 5 LenV= 33371638
|
||
|
|
LASXX= 4769 LTotXX= 4769 LenRXX= 7869
|
||
|
|
LTotAB= 3100 MaxLAS= 36660 LenRXY= 0
|
||
|
|
NonZer= 12638 LenScr= 720896 LnRSAI= 36660
|
||
|
|
LnScr1= 720896 LExtra= 0 Total= 1486321
|
||
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
|
DoSDTr: NPSUse= 1
|
||
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
||
|
|
(rs|ai) integrals will be sorted in core.
|
||
|
|
Complete sort for first half transformation.
|
||
|
|
First half transformation complete.
|
||
|
|
Complete sort for second half transformation.
|
||
|
|
Second half transformation complete.
|
||
|
|
Spin components of T(2) and E(2):
|
||
|
|
alpha-alpha T2 = 0.1025237147D-01 E2= -0.4635245837D-01
|
||
|
|
alpha-beta T2 = 0.6704989294D-01 E2= -0.2522207900D+00
|
||
|
|
beta-beta T2 = 0.2884457602D-01 E2= -0.6792479572D-01
|
||
|
|
ANorm= 0.1054564733D+01
|
||
|
|
E2 = -0.3785531417D+00 EUMP2 = -0.14998685207183D+03
|
||
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
|
E(PUHF)= -0.14960829893D+03 E(PMP2)= -0.14998685207D+03
|
||
|
|
Leave Link 804 at Tue Mar 26 00:03:24 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
|
CIDS: MDV= 33554432.
|
||
|
|
Frozen-core window: NFC= 2 NFV= 0.
|
||
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
|
Using original routines for 1st iteration, S=T.
|
||
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=906303.
|
||
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
|
NMat0= 1 NMatS0= 406 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
|
Petite list used in FoFCou.
|
||
|
|
CCSD(T)
|
||
|
|
=======
|
||
|
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
|
Iteration Nr. 1
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
|
NAB= 35 NAA= 21 NBB= 10.
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
|
NAB= 35 NAA= 21 NBB= 10.
|
||
|
|
MP4(R+Q)= -0.14466152D-01
|
||
|
|
Maximum subspace dimension= 5
|
||
|
|
Norm of the A-vectors is 7.2401565D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.3732179295
|
||
|
|
E3= 0.19755327D-01 EROMP3= -0.14996709675D+03
|
||
|
|
E4(SDQ)= -0.10673320D-01 ROMP4(SDQ)= -0.14997777007D+03
|
||
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
|
DE(Corr)= -0.37313169 E(Corr)= -149.98143062
|
||
|
|
NORM(A)= 0.10524466D+01
|
||
|
|
Iteration Nr. 2
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
|
NAB= 35 NAA= 21 NBB= 10.
|
||
|
|
Norm of the A-vectors is 4.5541656D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.3683832428
|
||
|
|
DE(Corr)= -0.35289091 E(CORR)= -149.96118984 Delta= 2.02D-02
|
||
|
|
NORM(A)= 0.10503344D+01
|
||
|
|
Iteration Nr. 3
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
|
NAB= 35 NAA= 21 NBB= 10.
|
||
|
|
Norm of the A-vectors is 3.4110054D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.3679382064
|
||
|
|
DE(Corr)= -0.35620183 E(CORR)= -149.96450076 Delta=-3.31D-03
|
||
|
|
NORM(A)= 0.10499738D+01
|
||
|
|
Iteration Nr. 4
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
|
NAB= 35 NAA= 21 NBB= 10.
|
||
|
|
Norm of the A-vectors is 1.5748980D-01 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.3661560450
|
||
|
|
DE(Corr)= -0.36163512 E(CORR)= -149.96993405 Delta=-5.43D-03
|
||
|
|
NORM(A)= 0.10502562D+01
|
||
|
|
Iteration Nr. 5
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
|
NAB= 35 NAA= 21 NBB= 10.
|
||
|
|
Norm of the A-vectors is 1.6982300D-02 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.3666791888
|
||
|
|
DE(Corr)= -0.36696643 E(CORR)= -149.97526536 Delta=-5.33D-03
|
||
|
|
NORM(A)= 0.10504198D+01
|
||
|
|
Iteration Nr. 6
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
|
NAB= 35 NAA= 21 NBB= 10.
|
||
|
|
Norm of the A-vectors is 6.4561770D-03 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.3665238324
|
||
|
|
DE(Corr)= -0.36634648 E(CORR)= -149.97464541 Delta= 6.20D-04
|
||
|
|
NORM(A)= 0.10504227D+01
|
||
|
|
Iteration Nr. 7
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
|
NAB= 35 NAA= 21 NBB= 10.
|
||
|
|
Norm of the A-vectors is 5.1049474D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.3665370185
|
||
|
|
DE(Corr)= -0.36654107 E(CORR)= -149.97484000 Delta=-1.95D-04
|
||
|
|
NORM(A)= 0.10504295D+01
|
||
|
|
Iteration Nr. 8
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
|
NAB= 35 NAA= 21 NBB= 10.
|
||
|
|
Norm of the A-vectors is 1.4463241D-04 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.3665385073
|
||
|
|
DE(Corr)= -0.36653843 E(CORR)= -149.97483736 Delta= 2.64D-06
|
||
|
|
NORM(A)= 0.10504303D+01
|
||
|
|
Iteration Nr. 9
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
|
NAB= 35 NAA= 21 NBB= 10.
|
||
|
|
Norm of the A-vectors is 3.8062037D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.3665381666
|
||
|
|
DE(Corr)= -0.36653813 E(CORR)= -149.97483706 Delta= 2.97D-07
|
||
|
|
NORM(A)= 0.10504303D+01
|
||
|
|
Iteration Nr. 10
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
|
NAB= 35 NAA= 21 NBB= 10.
|
||
|
|
Norm of the A-vectors is 1.1453131D-05 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.3665383223
|
||
|
|
DE(Corr)= -0.36653823 E(CORR)= -149.97483716 Delta=-9.36D-08
|
||
|
|
NORM(A)= 0.10504304D+01
|
||
|
|
Iteration Nr. 11
|
||
|
|
**********************
|
||
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
||
|
|
NAB= 35 NAA= 21 NBB= 10.
|
||
|
|
Norm of the A-vectors is 3.2973118D-06 conv= 1.00D-05.
|
||
|
|
RLE energy= -0.3665382441
|
||
|
|
DE(Corr)= -0.36653825 E(CORR)= -149.97483718 Delta=-2.12D-08
|
||
|
|
NORM(A)= 0.10504304D+01
|
||
|
|
CI/CC converged in 11 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 3.30D-06 Conv= 1.00D-05
|
||
|
|
Dominant configurations:
|
||
|
|
***********************
|
||
|
|
Spin Case I J A B Value
|
||
|
|
BBBB 7 6 8 9 0.103577D+00
|
||
|
|
Largest amplitude= 1.04D-01
|
||
|
|
Time for triples= 7.08 seconds.
|
||
|
|
T4(CCSD)= -0.10347146D-01
|
||
|
|
T5(CCSD)= -0.10527081D-03
|
||
|
|
CCSD(T)= -0.14998528959D+03
|
||
|
|
Discarding MO integrals.
|
||
|
|
Leave Link 913 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 11.9
|
||
|
|
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
||
|
|
(PIG)
|
||
|
|
Virtual (SGU) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGG)
|
||
|
|
(SGU) (PIU) (PIU) (DLTG) (DLTG) (DLTU) (DLTU)
|
||
|
|
(SGG) (PIG) (PIG) (SGU)
|
||
|
|
The electronic state is 3-SGG.
|
||
|
|
Alpha occ. eigenvalues -- -20.74781 -20.74723 -1.70965 -1.18798 -0.81947
|
||
|
|
Alpha occ. eigenvalues -- -0.81947 -0.76350 -0.52811 -0.52811
|
||
|
|
Alpha virt. eigenvalues -- 0.43269 1.06124 1.06124 1.06590 1.14310
|
||
|
|
Alpha virt. eigenvalues -- 1.17090 1.17090 1.31072 1.95067 2.36561
|
||
|
|
Alpha virt. eigenvalues -- 2.36561 2.62965 2.62965 2.94255 2.94255
|
||
|
|
Alpha virt. eigenvalues -- 3.15122 3.64568 3.64568 4.17148
|
||
|
|
Molecular Orbital Coefficients:
|
||
|
|
1 2 3 4 5
|
||
|
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
||
|
|
Eigenvalues -- -20.74781 -20.74723 -1.70965 -1.18798 -0.81947
|
||
|
|
1 1 O 1S 0.70515 0.70520 -0.15086 -0.15867 -0.05519
|
||
|
|
2 2S 0.01020 0.01045 0.33477 0.36189 0.10189
|
||
|
|
3 3S -0.00175 -0.00401 0.26621 0.45427 0.26774
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 4PZ -0.00122 -0.00128 -0.16310 0.14031 0.46328
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 5PZ 0.00056 0.00149 -0.04458 0.05329 0.24216
|
||
|
|
10 6D 0 -0.00028 0.00037 0.02634 -0.01044 -0.03153
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S 0.70515 -0.70520 -0.15086 0.15867 -0.05519
|
||
|
|
16 2S 0.01020 -0.01045 0.33477 -0.36189 0.10189
|
||
|
|
17 3S -0.00175 0.00401 0.26621 -0.45427 0.26774
|
||
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
20 4PZ 0.00122 -0.00128 0.16310 0.14031 -0.46328
|
||
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 5PZ -0.00056 0.00149 0.04458 0.05329 -0.24216
|
||
|
|
24 6D 0 -0.00028 -0.00037 0.02634 0.01044 -0.03153
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--V
|
||
|
|
Eigenvalues -- -0.81947 -0.76350 -0.52811 -0.52811 0.43269
|
||
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.09855
|
||
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.18714
|
||
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 1.23244
|
||
|
|
4 4PX 0.44542 0.00000 0.00000 0.53356 0.00000
|
||
|
|
5 4PY 0.00000 0.44542 0.53356 0.00000 0.00000
|
||
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.41218
|
||
|
|
7 5PX 0.28352 0.00000 0.00000 0.39652 0.00000
|
||
|
|
8 5PY 0.00000 0.28352 0.39652 0.00000 0.00000
|
||
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 -1.19227
|
||
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.01592
|
||
|
|
11 6D+1 -0.03313 0.00000 0.00000 0.00501 0.00000
|
||
|
|
12 6D-1 0.00000 -0.03313 0.00501 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.09855
|
||
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.18714
|
||
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -1.23244
|
||
|
|
18 4PX 0.44542 0.00000 0.00000 -0.53356 0.00000
|
||
|
|
19 4PY 0.00000 0.44542 -0.53356 0.00000 0.00000
|
||
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.41218
|
||
|
|
21 5PX 0.28352 0.00000 0.00000 -0.39652 0.00000
|
||
|
|
22 5PY 0.00000 0.28352 -0.39652 0.00000 0.00000
|
||
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -1.19227
|
||
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.01592
|
||
|
|
25 6D+1 0.03313 0.00000 0.00000 0.00501 0.00000
|
||
|
|
26 6D-1 0.00000 0.03313 0.00501 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 12 13 14 15
|
||
|
|
(SGU)--V (PIU)--V (PIU)--V (SGG)--V (PIG)--V
|
||
|
|
Eigenvalues -- 1.06124 1.06124 1.06590 1.14310 1.17090
|
||
|
|
1 1 O 1S 0.02129 0.00000 0.00000 0.02570 0.00000
|
||
|
|
2 2S -0.03651 0.00000 0.00000 -0.09434 0.00000
|
||
|
|
3 3S -0.98764 0.00000 0.00000 0.31057 0.00000
|
||
|
|
4 4PX 0.00000 0.00000 0.67898 0.00000 -0.63356
|
||
|
|
5 4PY 0.00000 0.67898 0.00000 0.00000 0.00000
|
||
|
|
6 4PZ -0.70021 0.00000 0.00000 -0.58771 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 -0.62328 0.00000 1.05983
|
||
|
|
8 5PY 0.00000 -0.62328 0.00000 0.00000 0.00000
|
||
|
|
9 5PZ 1.33502 0.00000 0.00000 0.81825 0.00000
|
||
|
|
10 6D 0 -0.09342 0.00000 0.00000 0.10187 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 -0.04165 0.00000 0.00959
|
||
|
|
12 6D-1 0.00000 -0.04165 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S -0.02129 0.00000 0.00000 0.02570 0.00000
|
||
|
|
16 2S 0.03651 0.00000 0.00000 -0.09434 0.00000
|
||
|
|
17 3S 0.98764 0.00000 0.00000 0.31057 0.00000
|
||
|
|
18 4PX 0.00000 0.00000 0.67898 0.00000 0.63356
|
||
|
|
19 4PY 0.00000 0.67898 0.00000 0.00000 0.00000
|
||
|
|
20 4PZ -0.70021 0.00000 0.00000 0.58771 0.00000
|
||
|
|
21 5PX 0.00000 0.00000 -0.62328 0.00000 -1.05983
|
||
|
|
22 5PY 0.00000 -0.62328 0.00000 0.00000 0.00000
|
||
|
|
23 5PZ 1.33502 0.00000 0.00000 -0.81825 0.00000
|
||
|
|
24 6D 0 0.09342 0.00000 0.00000 0.10187 0.00000
|
||
|
|
25 6D+1 0.00000 0.00000 0.04165 0.00000 0.00959
|
||
|
|
26 6D-1 0.00000 0.04165 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
(PIG)--V (SGG)--V (SGU)--V (PIU)--V (PIU)--V
|
||
|
|
Eigenvalues -- 1.17090 1.31072 1.95067 2.36561 2.36561
|
||
|
|
1 1 O 1S 0.00000 -0.04345 -0.00764 0.00000 0.00000
|
||
|
|
2 2S 0.00000 1.09152 -1.39157 0.00000 0.00000
|
||
|
|
3 3S 0.00000 -0.91580 3.29974 0.00000 0.00000
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.09587 0.00000
|
||
|
|
5 4PY -0.63356 0.00000 0.00000 0.00000 0.09587
|
||
|
|
6 4PZ 0.00000 -0.00964 0.04536 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.02991 0.00000
|
||
|
|
8 5PY 1.05983 0.00000 0.00000 0.00000 0.02991
|
||
|
|
9 5PZ 0.00000 0.08018 -1.55510 0.00000 0.00000
|
||
|
|
10 6D 0 0.00000 0.12492 -0.00838 0.00000 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.63826 0.00000
|
||
|
|
12 6D-1 0.00959 0.00000 0.00000 0.00000 0.63826
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S 0.00000 -0.04345 0.00764 0.00000 0.00000
|
||
|
|
16 2S 0.00000 1.09152 1.39157 0.00000 0.00000
|
||
|
|
17 3S 0.00000 -0.91580 -3.29974 0.00000 0.00000
|
||
|
|
18 4PX 0.00000 0.00000 0.00000 0.09587 0.00000
|
||
|
|
19 4PY 0.63356 0.00000 0.00000 0.00000 0.09587
|
||
|
|
20 4PZ 0.00000 0.00964 0.04536 0.00000 0.00000
|
||
|
|
21 5PX 0.00000 0.00000 0.00000 0.02991 0.00000
|
||
|
|
22 5PY -1.05983 0.00000 0.00000 0.00000 0.02991
|
||
|
|
23 5PZ 0.00000 -0.08018 -1.55510 0.00000 0.00000
|
||
|
|
24 6D 0 0.00000 0.12492 0.00838 0.00000 0.00000
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.63826 0.00000
|
||
|
|
26 6D-1 0.00959 0.00000 0.00000 0.00000 -0.63826
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
(DLTG)-- (DLTG)-- (DLTU)-- (DLTU)-- (SGG)--V
|
||
|
|
Eigenvalues -- 2.62965 2.62965 2.94255 2.94255 3.15122
|
||
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 0.01578
|
||
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.42874
|
||
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.19112
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.34985
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 -0.30250
|
||
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.64458
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.69139 0.00000 0.72395 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.69139 0.00000 0.72395 0.00000
|
||
|
|
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.01578
|
||
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.42874
|
||
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 0.19112
|
||
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.34985
|
||
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.30250
|
||
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.64458
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.69139 0.00000 -0.72395 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.69139 0.00000 -0.72395 0.00000
|
||
|
|
26 27 28
|
||
|
|
(PIG)--V (PIG)--V (SGU)--V
|
||
|
|
Eigenvalues -- 3.64568 3.64568 4.17148
|
||
|
|
1 1 O 1S 0.00000 0.00000 -0.07399
|
||
|
|
2 2S 0.00000 0.00000 -0.34575
|
||
|
|
3 3S 0.00000 0.00000 2.08360
|
||
|
|
4 4PX 0.00778 0.00000 0.00000
|
||
|
|
5 4PY 0.00000 0.00778 0.00000
|
||
|
|
6 4PZ 0.00000 0.00000 -0.35451
|
||
|
|
7 5PX -0.27683 0.00000 0.00000
|
||
|
|
8 5PY 0.00000 -0.27683 0.00000
|
||
|
|
9 5PZ 0.00000 0.00000 -1.22218
|
||
|
|
10 6D 0 0.00000 0.00000 1.03591
|
||
|
|
11 6D+1 0.83703 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.83703 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S 0.00000 0.00000 0.07399
|
||
|
|
16 2S 0.00000 0.00000 0.34575
|
||
|
|
17 3S 0.00000 0.00000 -2.08360
|
||
|
|
18 4PX -0.00778 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 -0.00778 0.00000
|
||
|
|
20 4PZ 0.00000 0.00000 -0.35451
|
||
|
|
21 5PX 0.27683 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.27683 0.00000
|
||
|
|
23 5PZ 0.00000 0.00000 -1.22218
|
||
|
|
24 6D 0 0.00000 0.00000 -1.03591
|
||
|
|
25 6D+1 0.83703 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.83703 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000
|
||
|
|
Alpha Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 O 1S 1.04553
|
||
|
|
2 2S -0.09898 0.25363
|
||
|
|
3 3S -0.13107 0.28073 0.34893
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.48309
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.48309
|
||
|
|
6 4PZ -0.02499 0.04335 0.14437 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.33785 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.33785
|
||
|
|
9 5PZ -0.01365 0.02905 0.07717 0.00000 0.00000
|
||
|
|
10 6D 0 -0.00051 0.00183 -0.00617 0.00000 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01208 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01208
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S 0.00056 0.00112 0.01874 0.00000 0.00000
|
||
|
|
16 2S 0.00112 -0.00852 -0.04798 0.00000 0.00000
|
||
|
|
17 3S 0.01874 -0.04798 -0.06382 0.00000 0.00000
|
||
|
|
18 4PX 0.00000 0.00000 0.00000 -0.08629 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 -0.08629
|
||
|
|
20 4PZ -0.02134 0.05818 -0.01688 0.00000 0.00000
|
||
|
|
21 5PX 0.00000 0.00000 0.00000 -0.08528 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 -0.08528
|
||
|
|
23 5PZ -0.00116 0.00954 -0.02877 0.00000 0.00000
|
||
|
|
24 6D 0 -0.00434 0.00937 0.00331 0.00000 0.00000
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 0.01743 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01743
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.26092
|
||
|
|
7 5PX 0.00000 0.23761
|
||
|
|
8 5PY 0.00000 0.00000 0.23761
|
||
|
|
9 5PZ 0.12693 0.00000 0.00000 0.06347
|
||
|
|
10 6D 0 -0.02037 0.00000 0.00000 -0.00937 0.00180
|
||
|
|
11 6D+1 0.00000 -0.00741 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 -0.00741 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S 0.02134 0.00000 0.00000 0.00116 -0.00434
|
||
|
|
16 2S -0.05818 0.00000 0.00000 -0.00954 0.00937
|
||
|
|
17 3S 0.01688 0.00000 0.00000 0.02877 0.00331
|
||
|
|
18 4PX 0.00000 -0.08528 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 -0.08528 0.00000 0.00000
|
||
|
|
20 4PZ -0.22154 0.00000 0.00000 -0.11198 0.01744
|
||
|
|
21 5PX 0.00000 -0.07684 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 -0.07684 0.00000 0.00000
|
||
|
|
23 5PZ -0.11198 0.00000 0.00000 -0.05779 0.00825
|
||
|
|
24 6D 0 -0.01744 0.00000 0.00000 -0.00825 0.00158
|
||
|
|
25 6D+1 0.00000 0.01138 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.01138 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00112
|
||
|
|
12 6D-1 0.00000 0.00112
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04553
|
||
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.09898
|
||
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.13107
|
||
|
|
18 4PX -0.01743 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 -0.01743 0.00000 0.00000 0.00000
|
||
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02499
|
||
|
|
21 5PX -0.01138 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 -0.01138 0.00000 0.00000 0.00000
|
||
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.01365
|
||
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00051
|
||
|
|
25 6D+1 -0.00107 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 -0.00107 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.25363
|
||
|
|
17 3S 0.28073 0.34893
|
||
|
|
18 4PX 0.00000 0.00000 0.48309
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.48309
|
||
|
|
20 4PZ -0.04335 -0.14437 0.00000 0.00000 0.26092
|
||
|
|
21 5PX 0.00000 0.00000 0.33785 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.33785 0.00000
|
||
|
|
23 5PZ -0.02905 -0.07717 0.00000 0.00000 0.12693
|
||
|
|
24 6D 0 0.00183 -0.00617 0.00000 0.00000 0.02037
|
||
|
|
25 6D+1 0.00000 0.00000 0.01208 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.01208 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
21 5PX 0.23761
|
||
|
|
22 5PY 0.00000 0.23761
|
||
|
|
23 5PZ 0.00000 0.00000 0.06347
|
||
|
|
24 6D 0 0.00000 0.00000 0.00937 0.00180
|
||
|
|
25 6D+1 0.00741 0.00000 0.00000 0.00000 0.00112
|
||
|
|
26 6D-1 0.00000 0.00741 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 27 28
|
||
|
|
26 6D-1 0.00112
|
||
|
|
27 6D+2 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000
|
||
|
|
Beta Density Matrix:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 O 1S 1.04553
|
||
|
|
2 2S -0.09898 0.25363
|
||
|
|
3 3S -0.13107 0.28073 0.34893
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.19840
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.19840
|
||
|
|
6 4PZ -0.02499 0.04335 0.14437 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.12629 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.12629
|
||
|
|
9 5PZ -0.01365 0.02905 0.07717 0.00000 0.00000
|
||
|
|
10 6D 0 -0.00051 0.00183 -0.00617 0.00000 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.01476 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01476
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S 0.00056 0.00112 0.01874 0.00000 0.00000
|
||
|
|
16 2S 0.00112 -0.00852 -0.04798 0.00000 0.00000
|
||
|
|
17 3S 0.01874 -0.04798 -0.06382 0.00000 0.00000
|
||
|
|
18 4PX 0.00000 0.00000 0.00000 0.19840 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.19840
|
||
|
|
20 4PZ -0.02134 0.05818 -0.01688 0.00000 0.00000
|
||
|
|
21 5PX 0.00000 0.00000 0.00000 0.12629 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.12629
|
||
|
|
23 5PZ -0.00116 0.00954 -0.02877 0.00000 0.00000
|
||
|
|
24 6D 0 -0.00434 0.00937 0.00331 0.00000 0.00000
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 0.01476 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01476
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.26092
|
||
|
|
7 5PX 0.00000 0.08039
|
||
|
|
8 5PY 0.00000 0.00000 0.08039
|
||
|
|
9 5PZ 0.12693 0.00000 0.00000 0.06347
|
||
|
|
10 6D 0 -0.02037 0.00000 0.00000 -0.00937 0.00180
|
||
|
|
11 6D+1 0.00000 -0.00939 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 -0.00939 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S 0.02134 0.00000 0.00000 0.00116 -0.00434
|
||
|
|
16 2S -0.05818 0.00000 0.00000 -0.00954 0.00937
|
||
|
|
17 3S 0.01688 0.00000 0.00000 0.02877 0.00331
|
||
|
|
18 4PX 0.00000 0.12629 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 0.12629 0.00000 0.00000
|
||
|
|
20 4PZ -0.22154 0.00000 0.00000 -0.11198 0.01744
|
||
|
|
21 5PX 0.00000 0.08039 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.08039 0.00000 0.00000
|
||
|
|
23 5PZ -0.11198 0.00000 0.00000 -0.05779 0.00825
|
||
|
|
24 6D 0 -0.01744 0.00000 0.00000 -0.00825 0.00158
|
||
|
|
25 6D+1 0.00000 0.00939 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00939 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00110
|
||
|
|
12 6D-1 0.00000 0.00110
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.04553
|
||
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.09898
|
||
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.13107
|
||
|
|
18 4PX -0.01476 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 -0.01476 0.00000 0.00000 0.00000
|
||
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.02499
|
||
|
|
21 5PX -0.00939 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 -0.00939 0.00000 0.00000 0.00000
|
||
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.01365
|
||
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00051
|
||
|
|
25 6D+1 -0.00110 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 -0.00110 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.25363
|
||
|
|
17 3S 0.28073 0.34893
|
||
|
|
18 4PX 0.00000 0.00000 0.19840
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.19840
|
||
|
|
20 4PZ -0.04335 -0.14437 0.00000 0.00000 0.26092
|
||
|
|
21 5PX 0.00000 0.00000 0.12629 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.12629 0.00000
|
||
|
|
23 5PZ -0.02905 -0.07717 0.00000 0.00000 0.12693
|
||
|
|
24 6D 0 0.00183 -0.00617 0.00000 0.00000 0.02037
|
||
|
|
25 6D+1 0.00000 0.00000 0.01476 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.01476 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
21 5PX 0.08039
|
||
|
|
22 5PY 0.00000 0.08039
|
||
|
|
23 5PZ 0.00000 0.00000 0.06347
|
||
|
|
24 6D 0 0.00000 0.00000 0.00937 0.00180
|
||
|
|
25 6D+1 0.00939 0.00000 0.00000 0.00000 0.00110
|
||
|
|
26 6D-1 0.00000 0.00939 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 27 28
|
||
|
|
26 6D-1 0.00110
|
||
|
|
27 6D+2 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000
|
||
|
|
Full Mulliken population analysis:
|
||
|
|
1 2 3 4 5
|
||
|
|
1 1 O 1S 2.09105
|
||
|
|
2 2S -0.04458 0.50726
|
||
|
|
3 3S -0.04819 0.44480 0.69786
|
||
|
|
4 4PX 0.00000 0.00000 0.00000 0.68148
|
||
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.68148
|
||
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
7 5PX 0.00000 0.00000 0.00000 0.23266 0.00000
|
||
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.23266
|
||
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S 0.00000 0.00001 0.00152 0.00000 0.00000
|
||
|
|
16 2S 0.00001 -0.00143 -0.02306 0.00000 0.00000
|
||
|
|
17 3S 0.00152 -0.02306 -0.05819 0.00000 0.00000
|
||
|
|
18 4PX 0.00000 0.00000 0.00000 0.00454 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.00000 0.00454
|
||
|
|
20 4PZ -0.00044 0.01549 -0.00655 0.00000 0.00000
|
||
|
|
21 5PX 0.00000 0.00000 0.00000 0.00647 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.00000 0.00647
|
||
|
|
23 5PZ -0.00023 0.00892 -0.03401 0.00000 0.00000
|
||
|
|
24 6D 0 -0.00019 0.00349 0.00080 0.00000 0.00000
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00333 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00333
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
6 7 8 9 10
|
||
|
|
6 4PZ 0.52184
|
||
|
|
7 5PX 0.00000 0.31800
|
||
|
|
8 5PY 0.00000 0.00000 0.31800
|
||
|
|
9 5PZ 0.12725 0.00000 0.00000 0.12694
|
||
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00359
|
||
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S -0.00044 0.00000 0.00000 -0.00023 -0.00019
|
||
|
|
16 2S 0.01549 0.00000 0.00000 0.00892 0.00349
|
||
|
|
17 3S -0.00655 0.00000 0.00000 -0.03401 0.00080
|
||
|
|
18 4PX 0.00000 0.00647 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 0.00000 0.00647 0.00000 0.00000
|
||
|
|
20 4PZ 0.08562 0.00000 0.00000 0.04620 0.00843
|
||
|
|
21 5PX 0.00000 0.00173 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00173 0.00000 0.00000
|
||
|
|
23 5PZ 0.04620 0.00000 0.00000 0.02435 0.00049
|
||
|
|
24 6D 0 0.00843 0.00000 0.00000 0.00049 0.00079
|
||
|
|
25 6D+1 0.00000 0.00329 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00329 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
11 12 13 14 15
|
||
|
|
11 6D+1 0.00222
|
||
|
|
12 6D-1 0.00000 0.00222
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S 0.00000 0.00000 0.00000 0.00000 2.09105
|
||
|
|
16 2S 0.00000 0.00000 0.00000 0.00000 -0.04458
|
||
|
|
17 3S 0.00000 0.00000 0.00000 0.00000 -0.04819
|
||
|
|
18 4PX 0.00333 0.00000 0.00000 0.00000 0.00000
|
||
|
|
19 4PY 0.00000 0.00333 0.00000 0.00000 0.00000
|
||
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 5PX 0.00329 0.00000 0.00000 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00329 0.00000 0.00000 0.00000
|
||
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
25 6D+1 0.00051 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00051 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
16 17 18 19 20
|
||
|
|
16 2S 0.50726
|
||
|
|
17 3S 0.44480 0.69786
|
||
|
|
18 4PX 0.00000 0.00000 0.68148
|
||
|
|
19 4PY 0.00000 0.00000 0.00000 0.68148
|
||
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.52184
|
||
|
|
21 5PX 0.00000 0.00000 0.23266 0.00000 0.00000
|
||
|
|
22 5PY 0.00000 0.00000 0.00000 0.23266 0.00000
|
||
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.12725
|
||
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
21 22 23 24 25
|
||
|
|
21 5PX 0.31800
|
||
|
|
22 5PY 0.00000 0.31800
|
||
|
|
23 5PZ 0.00000 0.00000 0.12694
|
||
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00359
|
||
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00222
|
||
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
|
26 27 28
|
||
|
|
26 6D-1 0.00222
|
||
|
|
27 6D+2 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000
|
||
|
|
Gross orbital populations:
|
||
|
|
Total Alpha Beta Spin
|
||
|
|
1 1 O 1S 1.99895 0.99948 0.99948 0.00000
|
||
|
|
2 2S 0.91091 0.45546 0.45546 0.00000
|
||
|
|
3 3S 0.97499 0.48750 0.48750 0.00000
|
||
|
|
4 4PX 0.92848 0.63728 0.29120 0.34608
|
||
|
|
5 4PY 0.92848 0.63728 0.29120 0.34608
|
||
|
|
6 4PZ 0.79784 0.39892 0.39892 0.00000
|
||
|
|
7 5PX 0.56216 0.35773 0.20442 0.15331
|
||
|
|
8 5PY 0.56216 0.35773 0.20442 0.15331
|
||
|
|
9 5PZ 0.29991 0.14995 0.14995 0.00000
|
||
|
|
10 6D 0 0.01739 0.00870 0.00870 0.00000
|
||
|
|
11 6D+1 0.00936 0.00498 0.00437 0.00061
|
||
|
|
12 6D-1 0.00936 0.00498 0.00437 0.00061
|
||
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
15 2 O 1S 1.99895 0.99948 0.99948 0.00000
|
||
|
|
16 2S 0.91091 0.45546 0.45546 0.00000
|
||
|
|
17 3S 0.97499 0.48750 0.48750 0.00000
|
||
|
|
18 4PX 0.92848 0.63728 0.29120 0.34608
|
||
|
|
19 4PY 0.92848 0.63728 0.29120 0.34608
|
||
|
|
20 4PZ 0.79784 0.39892 0.39892 0.00000
|
||
|
|
21 5PX 0.56216 0.35773 0.20442 0.15331
|
||
|
|
22 5PY 0.56216 0.35773 0.20442 0.15331
|
||
|
|
23 5PZ 0.29991 0.14995 0.14995 0.00000
|
||
|
|
24 6D 0 0.01739 0.00870 0.00870 0.00000
|
||
|
|
25 6D+1 0.00936 0.00498 0.00437 0.00061
|
||
|
|
26 6D-1 0.00936 0.00498 0.00437 0.00061
|
||
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
|
Condensed to atoms (all electrons):
|
||
|
|
1 2
|
||
|
|
1 O 7.841176 0.158824
|
||
|
|
2 O 0.158824 7.841176
|
||
|
|
Atomic-Atomic Spin Densities.
|
||
|
|
1 2
|
||
|
|
1 O 1.308093 -0.308093
|
||
|
|
2 O -0.308093 1.308093
|
||
|
|
Mulliken charges and spin densities:
|
||
|
|
1 2
|
||
|
|
1 O 0.000000 1.000000
|
||
|
|
2 O 0.000000 1.000000
|
||
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
||
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
|
1 2
|
||
|
|
1 O 0.000000 1.000000
|
||
|
|
2 O 0.000000 1.000000
|
||
|
|
Electronic spatial extent (au): <R**2>= 43.2286
|
||
|
|
Charge= 0.0000 electrons
|
||
|
|
Dipole moment (field-independent basis, Debye):
|
||
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= -9.8591 YY= -9.8591 ZZ= -10.4638
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
|
XX= 0.2016 YY= 0.2016 ZZ= -0.4031
|
||
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
|
XXXX= -6.4370 YYYY= -6.4370 ZZZZ= -27.6700 XXXY= 0.0000
|
||
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
|
ZZZY= 0.0000 XXYY= -2.1457 XXZZ= -5.8868 YYZZ= -5.8868
|
||
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
|
N-N= 2.807327834277D+01 E-N=-4.111141453066D+02 KE= 1.494873862265D+02
|
||
|
|
Symmetry AG KE= 6.960437708689D+01
|
||
|
|
Symmetry B1G KE= 1.128953070779D-34
|
||
|
|
Symmetry B2G KE= 3.010041336882D+00
|
||
|
|
Symmetry B3G KE= 3.010041336882D+00
|
||
|
|
Symmetry AU KE= 2.665966052776D-34
|
||
|
|
Symmetry B1U KE= 6.504037273167D+01
|
||
|
|
Symmetry B2U KE= 4.411276867077D+00
|
||
|
|
Symmetry B3U KE= 4.411276867077D+00
|
||
|
|
Orbital energies and kinetic energies (alpha):
|
||
|
|
1 2
|
||
|
|
1 (SGG)--O -20.747809 29.212930
|
||
|
|
2 (SGU)--O -20.747227 29.215782
|
||
|
|
3 (SGG)--O -1.709652 2.893168
|
||
|
|
4 (SGU)--O -1.187977 3.304404
|
||
|
|
5 (SGG)--O -0.819472 2.696090
|
||
|
|
6 (PIU)--O -0.819472 2.205638
|
||
|
|
7 (PIU)--O -0.763504 2.205638
|
||
|
|
8 (PIG)--O -0.528107 3.010041
|
||
|
|
9 (PIG)--O -0.528107 3.010041
|
||
|
|
10 (SGU)--V 0.432687 3.285134
|
||
|
|
11 (SGU)--V 1.061244 4.051624
|
||
|
|
12 (PIU)--V 1.061244 3.589593
|
||
|
|
13 (PIU)--V 1.065901 3.589593
|
||
|
|
14 (SGG)--V 1.143097 2.977435
|
||
|
|
15 (PIG)--V 1.170904 3.255179
|
||
|
|
16 (PIG)--V 1.170904 3.255179
|
||
|
|
17 (SGG)--V 1.310724 3.716559
|
||
|
|
18 (SGU)--V 1.950672 4.031173
|
||
|
|
19 (PIU)--V 2.365614 3.812913
|
||
|
|
20 (PIU)--V 2.365614 3.812913
|
||
|
|
21 (DLTG)--V 2.629646 3.987065
|
||
|
|
22 (DLTG)--V 2.629646 3.987065
|
||
|
|
23 (DLTU)--V 2.942547 4.323403
|
||
|
|
24 (DLTU)--V 2.942547 4.323403
|
||
|
|
25 (SGG)--V 3.151217 5.242794
|
||
|
|
26 (PIG)--V 3.645679 5.088533
|
||
|
|
27 (PIG)--V 3.645679 5.088533
|
||
|
|
28 (SGU)--V 4.171476 6.158103
|
||
|
|
Total kinetic energy from orbitals= 1.555074689002D+02
|
||
|
|
Isotropic Fermi Contact Couplings
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
2 O(17) 0.00000 0.00000 0.00000 0.00000
|
||
|
|
--------------------------------------------------------
|
||
|
|
Center ---- Spin Dipole Couplings ----
|
||
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 1.062607 1.062607 -2.125213
|
||
|
|
2 Atom 1.062607 1.062607 -2.125213
|
||
|
|
--------------------------------------------------------
|
||
|
|
XY XZ YZ
|
||
|
|
--------------------------------------------------------
|
||
|
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
|
--------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
|
||
|
|
Baa -2.1252 153.779 54.872 51.295 0.0000 0.0000 1.0000
|
||
|
|
1 O(17) Bbb 1.0626 -76.889 -27.436 -25.648 1.0000 0.0000 0.0000
|
||
|
|
Bcc 1.0626 -76.889 -27.436 -25.648 0.0000 1.0000 0.0000
|
||
|
|
|
||
|
|
Baa -2.1252 153.779 54.872 51.295 0.0000 0.0000 1.0000
|
||
|
|
2 O(17) Bbb 1.0626 -76.889 -27.436 -25.648 1.0000 0.0000 0.0000
|
||
|
|
Bcc 1.0626 -76.889 -27.436 -25.648 0.0000 1.0000 0.0000
|
||
|
|
|
||
|
|
|
||
|
|
---------------------------------------------------------------------------------
|
||
|
|
|
||
|
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
|
Leave Link 601 at Tue Mar 26 00:03:50 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\O2(3)\LOOS\26-Mar-2019\0
|
||
|
|
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\O,1,1.20639068\\Ver
|
||
|
|
sion=ES64L-G09RevD.01\State=3-SGG\HF=-149.6082989\MP2=-149.9868521\MP3
|
||
|
|
=-149.9670967\PUHF=-149.6082989\PMP2-0=-149.9868521\MP4SDQ=-149.977770
|
||
|
|
1\CCSD=-149.9748372\CCSD(T)=-149.9852896\RMSD=3.851e-09\PG=D*H [C*(O1.
|
||
|
|
O1)]\\@
|
||
|
|
|
||
|
|
|
||
|
|
You never know when you're making a memory.
|
||
|
|
-- Rickie Lee Jones
|
||
|
|
Job cpu time: 0 days 0 hours 0 minutes 13.2 seconds.
|
||
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
|
Normal termination of Gaussian 09 at Tue Mar 26 00:03:50 2019.
|