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srDFT_G2/Ref/Molecules/g09/VDZ/H2O2.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=H2O2.inp
Output=H2O2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39904.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39905.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
25-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:56:20 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
O 1 AA
H 1 AH4 2 H4AA
H 2 AH4 1 H4AA 3 H4AAH8 0
Variables:
AA 1.44583
AH4 0.96725
H4AA 100.44937
H4AAH8 112.3368
NAtoms= 4 NQM= 4 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 4
IAtWgt= 16 16 1 1
AtmWgt= 15.9949146 15.9949146 1.0078250 1.0078250
NucSpn= 0 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 8.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:56:20 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 1.445828
3 1 0 0.951208 0.000000 -0.175427
4 1 0 -0.361507 0.879834 1.621254
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4
1 O 0.000000
2 O 1.445828 0.000000
3 H 0.967249 1.879697 0.000000
4 H 1.879697 0.967249 2.392779 0.000000
Stoichiometry H2O2
Framework group C2[X(H2O2)]
Deg. of freedom 4
Full point group C2 NOp 2
Largest Abelian subgroup C2 NOp 2
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 0.722914 -0.058843
2 8 0 0.000000 -0.722914 -0.058843
3 1 0 0.790147 0.898341 0.470745
4 1 0 -0.790147 -0.898341 0.470745
---------------------------------------------------------------------
Rotational constants (GHZ): 302.3931524 26.6052275 25.7805318
Leave Link 202 at Mon Mar 25 23:56:21 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 54 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.366109326451 -0.111197460254
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 1.366109326451 -0.111197460254
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 1.366109326451 -0.111197460254
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 1.366109326451 -0.111197460254
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 1.366109326451 -0.111197460254
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 1.366109326451 -0.111197460254
0.1185000000D+01 0.1000000000D+01
Atom O2 Shell 7 S 7 bf 15 - 15 0.000000000000 -1.366109326451 -0.111197460254
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 -1.366109326451 -0.111197460254
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 -1.366109326451 -0.111197460254
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 10 P 3 bf 18 - 20 0.000000000000 -1.366109326451 -0.111197460254
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 -1.366109326451 -0.111197460254
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 12 D 1 bf 24 - 28 0.000000000000 -1.366109326451 -0.111197460254
0.1185000000D+01 0.1000000000D+01
Atom H3 Shell 13 S 3 bf 29 - 29 1.493160871794 1.697617594760 0.889579682035
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 14 S 1 bf 30 - 30 1.493160871794 1.697617594760 0.889579682035
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 15 P 1 bf 31 - 33 1.493160871794 1.697617594760 0.889579682035
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 16 S 3 bf 34 - 34 -1.493160871794 -1.697617594760 0.889579682035
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 17 S 1 bf 35 - 35 -1.493160871794 -1.697617594760 0.889579682035
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 18 P 1 bf 36 - 38 -1.493160871794 -1.697617594760 0.889579682035
0.7270000000D+00 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of A symmetry.
There are 20 symmetry adapted cartesian basis functions of B symmetry.
There are 19 symmetry adapted basis functions of A symmetry.
There are 19 symmetry adapted basis functions of B symmetry.
38 basis functions, 80 primitive gaussians, 40 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 36.9032276141 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= 4 NActive= 4 NUniq= 2 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 Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 38 RedAO= T EigKep= 1.81D-02 NBF= 19 19
NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 19 19
Leave Link 302 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-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= -150.871658534944
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B)
(A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B)
(B) (A) (B) (A) (B)
The electronic state of the initial guess is 1-A.
Leave Link 401 at Mon Mar 25 23:56:21 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=1143336.
IVT= 23954 IEndB= 23954 NGot= 33554432 MDV= 33253269
LenX= 33253269 LenY= 33251228
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= 741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -150.736592132565
DIIS: error= 3.11D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -150.736592132565 IErMin= 1 ErrMin= 3.11D-02
ErrMax= 3.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-02 BMatP= 8.92D-02
IDIUse=3 WtCom= 6.89D-01 WtEn= 3.11D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.613 Goal= None Shift= 0.000
GapD= 0.613 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.30D-03 MaxDP=5.94D-02 OVMax= 6.21D-02
Cycle 2 Pass 1 IDiag 1:
E= -150.777329995591 Delta-E= -0.040737863026 Rises=F Damp=F
DIIS: error= 1.13D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -150.777329995591 IErMin= 2 ErrMin= 1.13D-02
ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-02 BMatP= 8.92D-02
IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01
Coeff-Com: 0.187D+00 0.813D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.166D+00 0.834D+00
Gap= 0.675 Goal= None Shift= 0.000
RMSDP=1.96D-03 MaxDP=2.11D-02 DE=-4.07D-02 OVMax= 1.87D-02
Cycle 3 Pass 1 IDiag 1:
E= -150.783785158043 Delta-E= -0.006455162452 Rises=F Damp=F
DIIS: error= 2.76D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -150.783785158043 IErMin= 3 ErrMin= 2.76D-03
ErrMax= 2.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-04 BMatP= 1.01D-02
IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02
Coeff-Com: -0.187D-01 0.146D+00 0.872D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.181D-01 0.142D+00 0.876D+00
Gap= 0.663 Goal= None Shift= 0.000
RMSDP=3.82D-04 MaxDP=4.20D-03 DE=-6.46D-03 OVMax= 5.52D-03
Cycle 4 Pass 1 IDiag 1:
E= -150.784197757378 Delta-E= -0.000412599335 Rises=F Damp=F
DIIS: error= 3.41D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -150.784197757378 IErMin= 4 ErrMin= 3.41D-04
ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 5.18D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03
Coeff-Com: -0.177D-02-0.285D-01-0.532D-01 0.108D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.177D-02-0.284D-01-0.530D-01 0.108D+01
Gap= 0.664 Goal= None Shift= 0.000
RMSDP=7.51D-05 MaxDP=5.66D-04 DE=-4.13D-04 OVMax= 9.97D-04
Cycle 5 Pass 1 IDiag 1:
E= -150.784209320492 Delta-E= -0.000011563115 Rises=F Damp=F
DIIS: error= 1.14D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -150.784209320492 IErMin= 5 ErrMin= 1.14D-04
ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-07 BMatP= 7.97D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
Coeff-Com: 0.127D-02-0.452D-02-0.374D-01-0.165D+00 0.121D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.127D-02-0.452D-02-0.373D-01-0.165D+00 0.121D+01
Gap= 0.664 Goal= None Shift= 0.000
RMSDP=3.09D-05 MaxDP=2.35D-04 DE=-1.16D-05 OVMax= 4.34D-04
Cycle 6 Pass 1 IDiag 1:
E= -150.784210496748 Delta-E= -0.000001176255 Rises=F Damp=F
DIIS: error= 1.84D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -150.784210496748 IErMin= 6 ErrMin= 1.84D-05
ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-08 BMatP= 5.01D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.302D-03 0.212D-02 0.143D-01 0.138D-01-0.408D+00 0.138D+01
Coeff: -0.302D-03 0.212D-02 0.143D-01 0.138D-01-0.408D+00 0.138D+01
Gap= 0.664 Goal= None Shift= 0.000
RMSDP=9.03D-06 MaxDP=5.82D-05 DE=-1.18D-06 OVMax= 1.16D-04
Cycle 7 Pass 1 IDiag 1:
E= -150.784210556312 Delta-E= -0.000000059565 Rises=F Damp=F
DIIS: error= 4.23D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -150.784210556312 IErMin= 7 ErrMin= 4.23D-06
ErrMax= 4.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-10 BMatP= 2.15D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.921D-04-0.689D-03-0.466D-02-0.558D-02 0.146D+00-0.537D+00
Coeff-Com: 0.140D+01
Coeff: 0.921D-04-0.689D-03-0.466D-02-0.558D-02 0.146D+00-0.537D+00
Coeff: 0.140D+01
Gap= 0.664 Goal= None Shift= 0.000
RMSDP=1.36D-06 MaxDP=8.46D-06 DE=-5.96D-08 OVMax= 2.65D-05
Cycle 8 Pass 1 IDiag 1:
E= -150.784210558354 Delta-E= -0.000000002042 Rises=F Damp=F
DIIS: error= 1.50D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -150.784210558354 IErMin= 8 ErrMin= 1.50D-06
ErrMax= 1.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-11 BMatP= 5.72D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.126D-04 0.115D-03 0.723D-03 0.482D-03-0.226D-01 0.100D+00
Coeff-Com: -0.595D+00 0.152D+01
Coeff: -0.126D-04 0.115D-03 0.723D-03 0.482D-03-0.226D-01 0.100D+00
Coeff: -0.595D+00 0.152D+01
Gap= 0.664 Goal= None Shift= 0.000
RMSDP=6.51D-07 MaxDP=5.18D-06 DE=-2.04D-09 OVMax= 1.59D-05
Cycle 9 Pass 1 IDiag 1:
E= -150.784210558726 Delta-E= -0.000000000372 Rises=F Damp=F
DIIS: error= 6.72D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -150.784210558726 IErMin= 9 ErrMin= 6.72D-07
ErrMax= 6.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-11 BMatP= 7.60D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.986D-05 0.592D-04 0.437D-03 0.978D-03-0.149D-01 0.437D-01
Coeff-Com: 0.885D-01-0.793D+00 0.167D+01
Coeff: -0.986D-05 0.592D-04 0.437D-03 0.978D-03-0.149D-01 0.437D-01
Coeff: 0.885D-01-0.793D+00 0.167D+01
Gap= 0.664 Goal= None Shift= 0.000
RMSDP=3.19D-07 MaxDP=2.51D-06 DE=-3.72D-10 OVMax= 8.12D-06
Cycle 10 Pass 1 IDiag 1:
E= -150.784210558785 Delta-E= -0.000000000059 Rises=F Damp=F
DIIS: error= 1.38D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -150.784210558785 IErMin=10 ErrMin= 1.38D-07
ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-13 BMatP= 1.12D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.354D-05-0.256D-04-0.172D-03-0.195D-03 0.519D-02-0.176D-01
Coeff-Com: 0.875D-02 0.147D+00-0.566D+00 0.142D+01
Coeff: 0.354D-05-0.256D-04-0.172D-03-0.195D-03 0.519D-02-0.176D-01
Coeff: 0.875D-02 0.147D+00-0.566D+00 0.142D+01
Gap= 0.664 Goal= None Shift= 0.000
RMSDP=7.40D-08 MaxDP=5.44D-07 DE=-5.89D-11 OVMax= 1.77D-06
Cycle 11 Pass 1 IDiag 1:
E= -150.784210558788 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 2.23D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -150.784210558788 IErMin=11 ErrMin= 2.23D-08
ErrMax= 2.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-14 BMatP= 6.41D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.304D-06 0.258D-05 0.167D-04 0.485D-05-0.471D-03 0.194D-02
Coeff-Com: -0.857D-02 0.146D-01 0.150D-01-0.264D+00 0.124D+01
Coeff: -0.304D-06 0.258D-05 0.167D-04 0.485D-05-0.471D-03 0.194D-02
Coeff: -0.857D-02 0.146D-01 0.150D-01-0.264D+00 0.124D+01
Gap= 0.664 Goal= None Shift= 0.000
RMSDP=1.15D-08 MaxDP=8.97D-08 DE=-3.27D-12 OVMax= 2.59D-07
Cycle 12 Pass 1 IDiag 1:
E= -150.784210558788 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.26D-09 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=11 EnMin= -150.784210558788 IErMin=12 ErrMin= 5.26D-09
ErrMax= 5.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-15 BMatP= 2.23D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D-06 0.693D-06 0.479D-05 0.891D-05-0.155D-03 0.443D-03
Coeff-Com: 0.178D-02-0.110D-01 0.252D-01 0.589D-02-0.374D+00 0.135D+01
Coeff: -0.109D-06 0.693D-06 0.479D-05 0.891D-05-0.155D-03 0.443D-03
Coeff: 0.178D-02-0.110D-01 0.252D-01 0.589D-02-0.374D+00 0.135D+01
Gap= 0.664 Goal= None Shift= 0.000
RMSDP=1.54D-09 MaxDP=1.27D-08 DE= 4.83D-13 OVMax= 3.82D-08
SCF Done: E(ROHF) = -150.784210559 A.U. after 12 cycles
NFock= 12 Conv=0.15D-08 -V/T= 2.0009
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.506556212269D+02 PE=-4.321984590294D+02 EE= 9.385539962962D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:56:21 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.22D-01 ExpMax= 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 6.94D-05
Largest core mixing into a valence orbital is 2.94D-05
Largest valence mixing into a core orbital is 6.94D-05
Largest core mixing into a valence orbital is 2.94D-05
Range of M.O.s used for correlation: 3 38
NBasis= 38 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 36 NOA= 7 NOB= 7 NVA= 29 NVB= 29
Singles contribution to E2= -0.8028827731D-16
Leave Link 801 at Mon Mar 25 23:56:22 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= 33357253
LASXX= 68361 LTotXX= 68361 LenRXX= 145311
LTotAB= 76950 MaxLAS= 117936 LenRXY= 0
NonZer= 213672 LenScr= 720896 LnRSAI= 117936
LnScr1= 720896 LExtra= 0 Total= 1705039
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= 7 LenV= 33357253
LASXX= 68361 LTotXX= 68361 LenRXX= 118626
LTotAB= 50265 MaxLAS= 117936 LenRXY= 0
NonZer= 186987 LenScr= 720896 LnRSAI= 117936
LnScr1= 720896 LExtra= 0 Total= 1678354
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 = 0.1274561185D-01 E2= -0.4923968431D-01
alpha-beta T2 = 0.7742122014D-01 E2= -0.2877197713D+00
beta-beta T2 = 0.1274561185D-01 E2= -0.4923968431D-01
ANorm= 0.1050196383D+01
E2 = -0.3861991399D+00 EUMP2 = -0.15117040969873D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.15078421056D+03 E(PMP2)= -0.15117040970D+03
Leave Link 804 at Mon Mar 25 23:56:22 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1098500.
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= 741 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= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.13762023D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 7.1038872D-02 conv= 1.00D-05.
RLE energy= -0.3805659571
E3= -0.80454567D-02 EROMP3= -0.15117845516D+03
E4(SDQ)= -0.57548502D-02 ROMP4(SDQ)= -0.15118421001D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.38048257 E(Corr)= -151.16469313
NORM(A)= 0.10484027D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.4508693D-01 conv= 1.00D-05.
RLE energy= -0.3820918367
DE(Corr)= -0.38822528 E(CORR)= -151.17243584 Delta=-7.74D-03
NORM(A)= 0.10486978D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.7464803D-01 conv= 1.00D-05.
RLE energy= -0.3903773828
DE(Corr)= -0.39006809 E(CORR)= -151.17427864 Delta=-1.84D-03
NORM(A)= 0.10517160D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.2485740D-01 conv= 1.00D-05.
RLE energy= -0.4019214454
DE(Corr)= -0.39415027 E(CORR)= -151.17836083 Delta=-4.08D-03
NORM(A)= 0.10583694D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.0042027D-02 conv= 1.00D-05.
RLE energy= -0.3995459173
DE(Corr)= -0.40140533 E(CORR)= -151.18561589 Delta=-7.26D-03
NORM(A)= 0.10569539D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.0000026D-02 conv= 1.00D-05.
RLE energy= -0.4003728833
DE(Corr)= -0.39982954 E(CORR)= -151.18404010 Delta= 1.58D-03
NORM(A)= 0.10575408D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.3131319D-03 conv= 1.00D-05.
RLE energy= -0.4003847181
DE(Corr)= -0.40038874 E(CORR)= -151.18459930 Delta=-5.59D-04
NORM(A)= 0.10575538D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.1084845D-04 conv= 1.00D-05.
RLE energy= -0.4003864470
DE(Corr)= -0.40038594 E(CORR)= -151.18459650 Delta= 2.80D-06
NORM(A)= 0.10575566D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.9872271D-04 conv= 1.00D-05.
RLE energy= -0.4003860285
DE(Corr)= -0.40038588 E(CORR)= -151.18459644 Delta= 5.82D-08
NORM(A)= 0.10575570D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 9.8701043D-05 conv= 1.00D-05.
RLE energy= -0.4003865749
DE(Corr)= -0.40038605 E(CORR)= -151.18459661 Delta=-1.72D-07
NORM(A)= 0.10575574D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.8140531D-05 conv= 1.00D-05.
RLE energy= -0.4003862167
DE(Corr)= -0.40038626 E(CORR)= -151.18459682 Delta=-2.04D-07
NORM(A)= 0.10575576D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.5904153D-05 conv= 1.00D-05.
RLE energy= -0.4003863877
DE(Corr)= -0.40038636 E(CORR)= -151.18459692 Delta=-1.05D-07
NORM(A)= 0.10575577D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.7742719D-06 conv= 1.00D-05.
RLE energy= -0.4003863572
DE(Corr)= -0.40038636 E(CORR)= -151.18459692 Delta= 6.23D-09
NORM(A)= 0.10575577D+01
CI/CC converged in 13 iterations to DelEn= 6.23D-09 Conv= 1.00D-07 ErrA1= 5.77D-06 Conv= 1.00D-05
Largest amplitude= 6.00D-02
Time for triples= 5.29 seconds.
T4(CCSD)= -0.94462164D-02
T5(CCSD)= 0.33228026D-03
CCSD(T)= -0.15119371085D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:56:42 2019, MaxMem= 33554432 cpu: 9.8
(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 (A) (B) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B)
(A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B)
(B) (A) (B) (A) (B)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.62368 -20.62338 -1.47055 -1.20639 -0.70604
Alpha occ. eigenvalues -- -0.70129 -0.59983 -0.50774 -0.47712
Alpha virt. eigenvalues -- 0.18720 0.19227 0.30848 0.81889 0.82070
Alpha virt. eigenvalues -- 1.11959 1.14175 1.15864 1.21293 1.28112
Alpha virt. eigenvalues -- 1.33826 1.46742 1.50721 1.64609 1.67035
Alpha virt. eigenvalues -- 1.95181 2.00480 2.42532 2.42807 2.75038
Alpha virt. eigenvalues -- 2.77311 2.87951 3.23972 3.29272 3.45024
Alpha virt. eigenvalues -- 3.53918 3.89356 3.94246 4.23636
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.62368 -20.62338 -1.47055 -1.20639 -0.70604
1 1 O 1S 0.70509 0.70514 -0.14937 -0.15046 0.01625
2 2S 0.01069 0.01083 0.31537 0.32930 -0.03098
3 3S -0.00215 -0.00353 0.29560 0.33914 -0.10365
4 4PX 0.00079 0.00079 0.02773 0.06475 0.15226
5 4PY -0.00082 -0.00056 -0.07577 0.07515 0.19700
6 4PZ 0.00059 0.00059 0.02498 0.03725 0.29899
7 5PX -0.00041 -0.00025 -0.00488 0.00586 0.06050
8 5PY 0.00034 0.00147 -0.03368 0.02973 0.10911
9 5PZ -0.00028 -0.00026 0.00459 0.00129 0.16959
10 6D 0 0.00015 0.00016 -0.00793 0.00304 0.01148
11 6D+1 0.00001 0.00002 0.00245 0.00408 0.01076
12 6D-1 0.00000 0.00002 -0.00204 0.00194 -0.00617
13 6D+2 0.00026 0.00030 -0.01157 0.00885 0.01964
14 6D-2 0.00004 0.00000 0.00009 0.00041 0.00551
15 2 O 1S 0.70509 -0.70514 -0.14937 0.15046 0.01625
16 2S 0.01069 -0.01083 0.31537 -0.32930 -0.03098
17 3S -0.00215 0.00353 0.29560 -0.33914 -0.10365
18 4PX -0.00079 0.00079 -0.02773 0.06475 -0.15226
19 4PY 0.00082 -0.00056 0.07577 0.07515 -0.19700
20 4PZ 0.00059 -0.00059 0.02498 -0.03725 0.29899
21 5PX 0.00041 -0.00025 0.00488 0.00586 -0.06050
22 5PY -0.00034 0.00147 0.03368 0.02973 -0.10911
23 5PZ -0.00028 0.00026 0.00459 -0.00129 0.16959
24 6D 0 0.00015 -0.00016 -0.00793 -0.00304 0.01148
25 6D+1 -0.00001 0.00002 -0.00245 0.00408 -0.01076
26 6D-1 0.00000 0.00002 0.00204 0.00194 0.00617
27 6D+2 0.00026 -0.00030 -0.01157 -0.00885 0.01964
28 6D-2 0.00004 0.00000 0.00009 -0.00041 0.00551
29 3 H 1S 0.00000 0.00010 0.11184 0.17558 0.25350
30 2S 0.00056 0.00008 -0.00273 0.00783 0.05012
31 3PX 0.00034 0.00043 -0.02013 -0.02797 -0.03041
32 3PY -0.00006 0.00005 -0.00470 -0.00444 -0.00219
33 3PZ 0.00023 0.00029 -0.01367 -0.01874 -0.01127
34 4 H 1S 0.00000 -0.00010 0.11184 -0.17558 0.25350
35 2S 0.00056 -0.00008 -0.00273 -0.00783 0.05012
36 3PX -0.00034 0.00043 0.02013 -0.02797 0.03041
37 3PY 0.00006 0.00005 0.00470 -0.00444 0.00219
38 3PZ 0.00023 -0.00029 -0.01367 0.01874 -0.01127
6 7 8 9 10
O O O O V
Eigenvalues -- -0.70129 -0.59983 -0.50774 -0.47712 0.18720
1 1 O 1S 0.04982 -0.02769 0.03145 0.01871 0.05261
2 2S -0.10908 0.07153 -0.06994 -0.04322 -0.05223
3 3S -0.21745 0.09754 -0.16061 -0.09059 -0.62656
4 4PX 0.36980 0.08706 0.39119 -0.12754 -0.11799
5 4PY -0.04117 0.33330 -0.18849 -0.01659 -0.05878
6 4PZ 0.06594 -0.26582 -0.13553 0.45725 -0.09090
7 5PX 0.21680 0.04985 0.27760 -0.11548 -0.21832
8 5PY -0.03833 0.22118 -0.13633 -0.02235 -0.08084
9 5PZ 0.01902 -0.20150 -0.10980 0.33895 -0.16806
10 6D 0 -0.00347 0.00581 -0.01202 0.00807 0.00090
11 6D+1 0.01006 -0.00341 0.00599 0.00838 -0.00872
12 6D-1 0.00101 0.01443 0.00237 0.00302 0.00069
13 6D+2 0.00696 0.02104 -0.00034 -0.00160 -0.00283
14 6D-2 -0.01308 0.00596 0.00011 0.00495 -0.00251
15 2 O 1S -0.04982 -0.02769 0.03145 -0.01871 0.05261
16 2S 0.10908 0.07153 -0.06994 0.04322 -0.05223
17 3S 0.21745 0.09754 -0.16061 0.09059 -0.62656
18 4PX 0.36980 -0.08706 -0.39119 -0.12754 0.11799
19 4PY -0.04117 -0.33330 0.18849 -0.01659 0.05878
20 4PZ -0.06594 -0.26582 -0.13553 -0.45725 -0.09090
21 5PX 0.21680 -0.04985 -0.27760 -0.11548 0.21832
22 5PY -0.03833 -0.22118 0.13633 -0.02235 0.08084
23 5PZ -0.01902 -0.20150 -0.10980 -0.33895 -0.16806
24 6D 0 0.00347 0.00581 -0.01202 -0.00807 0.00090
25 6D+1 0.01006 0.00341 -0.00599 0.00838 0.00872
26 6D-1 0.00101 -0.01443 -0.00237 0.00302 -0.00069
27 6D+2 -0.00696 0.02104 -0.00034 0.00160 -0.00283
28 6D-2 0.01308 0.00596 0.00011 -0.00495 -0.00251
29 3 H 1S 0.21011 0.04636 0.14815 0.11502 0.05501
30 2S 0.04155 0.03129 0.00350 0.02846 0.92941
31 3PX -0.01679 -0.00256 -0.00022 -0.02157 -0.01256
32 3PY -0.01247 0.01069 -0.00680 -0.00063 -0.00457
33 3PZ -0.01729 -0.01582 -0.01947 0.01246 -0.00769
34 4 H 1S -0.21011 0.04636 0.14815 -0.11502 0.05501
35 2S -0.04155 0.03129 0.00350 -0.02846 0.92941
36 3PX -0.01679 0.00256 0.00022 -0.02157 0.01256
37 3PY -0.01247 -0.01069 0.00680 -0.00063 0.00457
38 3PZ 0.01729 -0.01582 -0.01947 -0.01246 -0.00769
11 12 13 14 15
V V V V V
Eigenvalues -- 0.19227 0.30848 0.81889 0.82070 1.11959
1 1 O 1S 0.06225 0.04111 0.03474 0.01740 0.03913
2 2S -0.09257 -0.10565 -0.18394 -0.09494 -0.09169
3 3S -0.60007 -0.22330 0.13836 0.15700 -0.61053
4 4PX -0.11967 0.09780 -0.13820 -0.29088 0.45861
5 4PY 0.18733 0.42895 0.07720 0.02645 -0.42339
6 4PZ -0.07812 0.05621 -0.18634 -0.12195 -0.03163
7 5PX -0.25717 0.17336 -0.09081 -0.08435 -0.62204
8 5PY 0.17160 0.75558 -0.05498 -0.10302 0.75816
9 5PZ -0.14208 0.10814 -0.08043 -0.04018 -0.15916
10 6D 0 -0.00361 -0.00655 -0.01451 -0.00172 0.01077
11 6D+1 -0.00669 0.00056 0.06715 0.06317 0.00143
12 6D-1 0.00163 0.00647 0.00823 0.02505 -0.00388
13 6D+2 -0.01331 -0.00994 0.02914 0.05322 0.01739
14 6D-2 0.00551 0.00506 0.03789 0.01225 0.00407
15 2 O 1S -0.06225 -0.04111 -0.03474 0.01740 -0.03913
16 2S 0.09257 0.10565 0.18394 -0.09494 0.09169
17 3S 0.60007 0.22330 -0.13836 0.15700 0.61053
18 4PX -0.11967 0.09780 -0.13820 0.29088 0.45861
19 4PY 0.18733 0.42895 0.07720 -0.02645 -0.42339
20 4PZ 0.07812 -0.05621 0.18634 -0.12195 0.03163
21 5PX -0.25717 0.17336 -0.09081 0.08435 -0.62204
22 5PY 0.17160 0.75558 -0.05498 0.10302 0.75816
23 5PZ 0.14208 -0.10814 0.08043 -0.04018 0.15916
24 6D 0 0.00361 0.00655 0.01451 -0.00172 -0.01077
25 6D+1 -0.00669 0.00056 0.06715 -0.06317 0.00143
26 6D-1 0.00163 0.00647 0.00823 -0.02505 -0.00388
27 6D+2 0.01331 0.00994 -0.02914 0.05322 -0.01739
28 6D-2 -0.00551 -0.00506 -0.03789 0.01225 -0.00407
29 3 H 1S 0.05695 -0.05449 0.89796 0.83978 0.33657
30 2S 0.97802 -0.61065 -0.74590 -0.60302 0.04968
31 3PX -0.01912 0.00062 0.16713 0.18977 -0.12801
32 3PY 0.01651 0.01993 0.05438 0.04608 -0.00420
33 3PZ -0.01452 -0.00070 0.11570 0.12500 -0.06679
34 4 H 1S -0.05695 0.05449 -0.89796 0.83978 -0.33657
35 2S -0.97802 0.61065 0.74590 -0.60302 -0.04968
36 3PX -0.01912 0.00062 0.16713 -0.18977 -0.12801
37 3PY 0.01651 0.01993 0.05438 -0.04608 -0.00420
38 3PZ 0.01452 0.00070 -0.11570 0.12500 0.06679
16 17 18 19 20
V V V V V
Eigenvalues -- 1.14175 1.15864 1.21293 1.28112 1.33826
1 1 O 1S -0.02129 -0.01618 0.02840 0.00082 -0.02307
2 2S 0.11381 0.06119 -0.05861 -0.07204 0.30990
3 3S 0.21769 0.32076 -0.40983 0.12290 -0.42205
4 4PX 0.03060 -0.37996 -0.27218 -0.24545 -0.31261
5 4PY -0.01636 -0.30331 -0.24388 -0.41854 0.53659
6 4PZ -0.62146 0.14499 0.47694 -0.30938 0.04632
7 5PX 0.29216 0.92569 0.17370 0.63406 0.59116
8 5PY 0.09794 0.30948 0.78099 1.01720 -0.53873
9 5PZ 0.71713 0.06098 -0.74814 0.76400 0.02752
10 6D 0 -0.00664 -0.02270 0.00552 0.01071 0.03681
11 6D+1 0.00294 0.00650 0.01925 -0.00493 -0.03025
12 6D-1 -0.00360 0.01263 -0.02044 0.01913 -0.01985
13 6D+2 -0.01520 -0.05459 0.01631 0.02417 0.05408
14 6D-2 0.00568 0.02139 -0.01871 -0.01750 0.01386
15 2 O 1S -0.02129 -0.01618 -0.02840 -0.00082 -0.02307
16 2S 0.11381 0.06119 0.05861 0.07204 0.30990
17 3S 0.21769 0.32076 0.40983 -0.12290 -0.42205
18 4PX -0.03060 0.37996 -0.27218 -0.24545 0.31261
19 4PY 0.01636 0.30331 -0.24388 -0.41854 -0.53659
20 4PZ -0.62146 0.14499 -0.47694 0.30938 0.04632
21 5PX -0.29216 -0.92569 0.17370 0.63406 -0.59116
22 5PY -0.09794 -0.30948 0.78099 1.01720 0.53873
23 5PZ 0.71713 0.06098 0.74814 -0.76400 0.02752
24 6D 0 -0.00664 -0.02270 -0.00552 -0.01071 0.03681
25 6D+1 -0.00294 -0.00650 0.01925 -0.00493 0.03025
26 6D-1 0.00360 -0.01263 -0.02044 0.01913 0.01985
27 6D+2 -0.01520 -0.05459 -0.01631 -0.02417 0.05408
28 6D-2 0.00568 0.02139 0.01871 0.01750 0.01386
29 3 H 1S -0.35148 -0.45803 0.25698 -0.40134 -0.31574
30 2S -0.11554 -0.03267 -0.28859 -0.57663 0.21988
31 3PX 0.10763 0.09625 0.02964 0.22268 0.04086
32 3PY 0.01433 0.27499 -0.23944 -0.00199 -0.06454
33 3PZ 0.12055 0.10089 0.00492 0.14580 -0.05982
34 4 H 1S -0.35148 -0.45803 -0.25698 0.40134 -0.31574
35 2S -0.11554 -0.03267 0.28859 0.57663 0.21988
36 3PX -0.10763 -0.09625 0.02964 0.22268 -0.04086
37 3PY -0.01433 -0.27499 -0.23944 -0.00199 0.06454
38 3PZ 0.12055 0.10089 -0.00492 -0.14580 -0.05982
21 22 23 24 25
V V V V V
Eigenvalues -- 1.46742 1.50721 1.64609 1.67035 1.95181
1 1 O 1S -0.00899 -0.00213 -0.00621 0.01322 0.02620
2 2S -0.02073 0.15536 0.08333 -0.74801 -0.92888
3 3S 0.22299 -0.34691 -0.03568 1.22152 0.93541
4 4PX -0.08276 0.05191 -0.12791 -0.11808 0.00626
5 4PY -0.09986 0.12560 -0.10470 0.00848 0.25634
6 4PZ 0.13537 -0.00098 0.11291 0.05432 -0.10640
7 5PX 0.08816 0.00918 0.27889 0.69132 0.09525
8 5PY -0.21211 -0.25803 -0.12341 0.31991 -0.35687
9 5PZ 0.06587 -0.23177 -0.42249 0.06190 0.27667
10 6D 0 -0.04526 0.09230 0.06240 0.06843 0.04930
11 6D+1 -0.04748 0.03134 0.01297 -0.00703 -0.07464
12 6D-1 0.00577 0.06186 0.00431 -0.08587 0.08346
13 6D+2 0.02638 -0.03026 -0.04622 0.00154 0.07590
14 6D-2 0.09340 0.00510 0.09144 -0.00942 0.05027
15 2 O 1S 0.00899 -0.00213 0.00621 0.01322 0.02620
16 2S 0.02073 0.15536 -0.08333 -0.74801 -0.92888
17 3S -0.22299 -0.34691 0.03568 1.22152 0.93541
18 4PX -0.08276 -0.05191 -0.12791 0.11808 -0.00626
19 4PY -0.09986 -0.12560 -0.10470 -0.00848 -0.25634
20 4PZ -0.13537 -0.00098 -0.11291 0.05432 -0.10640
21 5PX 0.08816 -0.00918 0.27889 -0.69132 -0.09525
22 5PY -0.21211 0.25803 -0.12341 -0.31991 0.35687
23 5PZ -0.06587 -0.23177 0.42249 0.06190 0.27667
24 6D 0 0.04526 0.09230 -0.06240 0.06843 0.04930
25 6D+1 -0.04748 -0.03134 0.01297 0.00703 0.07464
26 6D-1 0.00577 -0.06186 0.00431 0.08587 -0.08346
27 6D+2 -0.02638 -0.03026 0.04622 0.00154 0.07590
28 6D-2 -0.09340 0.00510 -0.09144 -0.00942 0.05027
29 3 H 1S -0.04944 0.08855 0.04923 -0.43584 -0.19926
30 2S -0.05110 0.12648 -0.07735 -0.34318 -0.25939
31 3PX 0.24404 -0.44124 -0.38234 0.09226 -0.03245
32 3PY 0.46757 0.20438 0.47093 -0.42909 0.45240
33 3PZ -0.43929 0.48450 0.37706 0.37271 -0.17815
34 4 H 1S 0.04944 0.08855 -0.04923 -0.43584 -0.19926
35 2S 0.05110 0.12648 0.07735 -0.34318 -0.25939
36 3PX 0.24404 0.44124 -0.38234 -0.09226 0.03245
37 3PY 0.46757 -0.20438 0.47093 0.42909 -0.45240
38 3PZ 0.43929 0.48450 -0.37706 0.37271 -0.17815
26 27 28 29 30
V V V V V
Eigenvalues -- 2.00480 2.42532 2.42807 2.75038 2.77311
1 1 O 1S -0.02511 -0.01581 -0.02054 0.01141 -0.02047
2 2S -1.19062 0.11889 0.65201 -0.10318 0.13035
3 3S 2.65806 0.53477 -0.24888 -0.01387 0.17128
4 4PX 0.14536 0.45402 0.39459 -0.10897 0.02878
5 4PY 0.09427 0.23284 0.02817 0.07135 -0.18802
6 4PZ 0.13887 0.26876 0.28605 -0.03301 0.03292
7 5PX 0.29652 0.01049 0.06684 0.10323 0.15401
8 5PY -1.03379 -0.10083 0.33421 0.05739 0.19985
9 5PZ 0.14242 0.10351 -0.02886 0.03028 0.10029
10 6D 0 0.08072 -0.01650 -0.00635 -0.26923 0.29204
11 6D+1 -0.12619 -0.08711 -0.06545 0.03363 -0.23026
12 6D-1 -0.00097 0.03835 -0.03971 0.53848 0.37376
13 6D+2 0.04046 -0.11116 -0.04394 -0.27186 0.38502
14 6D-2 -0.02937 -0.03311 -0.02329 -0.08824 -0.08406
15 2 O 1S 0.02511 -0.01581 0.02054 0.01141 -0.02047
16 2S 1.19062 0.11889 -0.65201 -0.10318 0.13035
17 3S -2.65806 0.53477 0.24888 -0.01387 0.17128
18 4PX 0.14536 -0.45402 0.39459 0.10897 -0.02878
19 4PY 0.09427 -0.23284 0.02817 -0.07135 0.18802
20 4PZ -0.13887 0.26876 -0.28605 -0.03301 0.03292
21 5PX 0.29652 -0.01049 0.06684 -0.10323 -0.15401
22 5PY -1.03379 0.10083 0.33421 -0.05739 -0.19985
23 5PZ -0.14242 0.10351 0.02886 0.03028 0.10029
24 6D 0 -0.08072 -0.01650 0.00635 -0.26923 0.29204
25 6D+1 -0.12619 0.08711 -0.06545 -0.03363 0.23026
26 6D-1 -0.00097 -0.03835 -0.03971 -0.53848 -0.37376
27 6D+2 -0.04046 -0.11116 0.04394 -0.27186 0.38502
28 6D-2 0.02937 -0.03311 0.02329 -0.08824 -0.08406
29 3 H 1S -0.59014 -0.36063 -0.21597 0.00740 -0.18096
30 2S -0.15295 -0.23534 -0.26718 0.03458 -0.07308
31 3PX 0.24144 0.73476 0.69236 -0.08073 0.15862
32 3PY 0.18118 0.23877 0.13560 -0.27068 -0.09208
33 3PZ 0.23573 0.43596 0.49854 -0.05294 0.07146
34 4 H 1S 0.59014 -0.36063 0.21597 0.00740 -0.18096
35 2S 0.15295 -0.23534 0.26718 0.03458 -0.07308
36 3PX 0.24144 -0.73476 0.69236 0.08073 -0.15862
37 3PY 0.18118 -0.23877 0.13560 0.27068 0.09208
38 3PZ -0.23573 0.43596 -0.49854 -0.05294 0.07146
31 32 33 34 35
V V V V V
Eigenvalues -- 2.87951 3.23972 3.29272 3.45024 3.53918
1 1 O 1S 0.00111 0.00202 -0.00290 0.00373 0.00161
2 2S -0.01207 0.00199 -0.01841 0.08014 0.10060
3 3S -0.02049 -0.05656 0.10018 -0.18542 -0.10585
4 4PX 0.01778 -0.01017 0.02105 0.03211 0.03799
5 4PY 0.00385 -0.00375 0.00277 0.00038 -0.05388
6 4PZ -0.03966 -0.02194 -0.00333 0.06196 0.01534
7 5PX 0.08823 -0.14186 -0.04661 -0.03694 -0.22715
8 5PY 0.24382 -0.00300 -0.02323 0.18473 0.14871
9 5PZ 0.14168 0.09998 0.17939 -0.19566 -0.06368
10 6D 0 0.07402 0.57963 0.58782 -0.00203 0.02968
11 6D+1 -0.12555 0.26448 0.30131 -0.10663 -0.15667
12 6D-1 -0.13758 0.08435 0.03825 0.74517 0.10956
13 6D+2 -0.05644 -0.36515 -0.34428 -0.03177 -0.09630
14 6D-2 0.66122 -0.02669 -0.03447 0.13753 0.74824
15 2 O 1S -0.00111 0.00202 0.00290 -0.00373 0.00161
16 2S 0.01207 0.00199 0.01841 -0.08014 0.10060
17 3S 0.02049 -0.05656 -0.10018 0.18542 -0.10585
18 4PX 0.01778 0.01017 0.02105 0.03211 -0.03799
19 4PY 0.00385 0.00375 0.00277 0.00038 0.05388
20 4PZ 0.03966 -0.02194 0.00333 -0.06196 0.01534
21 5PX 0.08823 0.14186 -0.04661 -0.03694 0.22715
22 5PY 0.24382 0.00300 -0.02323 0.18473 -0.14871
23 5PZ -0.14168 0.09998 -0.17939 0.19566 -0.06368
24 6D 0 -0.07402 0.57963 -0.58782 0.00203 0.02968
25 6D+1 -0.12555 -0.26448 0.30131 -0.10663 0.15667
26 6D-1 -0.13758 -0.08435 0.03825 0.74517 -0.10956
27 6D+2 0.05644 -0.36515 0.34428 0.03177 -0.09630
28 6D-2 -0.66122 -0.02669 0.03447 -0.13753 0.74824
29 3 H 1S -0.11172 0.05833 -0.05898 0.04406 0.12701
30 2S -0.05228 0.01112 -0.01087 -0.02005 0.00000
31 3PX 0.07229 0.17945 0.24488 0.06566 0.04197
32 3PY -0.32186 -0.01696 0.00748 -0.20664 -0.30524
33 3PZ 0.05765 -0.35252 -0.28657 0.05695 0.03400
34 4 H 1S 0.11172 0.05833 0.05898 -0.04406 0.12701
35 2S 0.05228 0.01112 0.01087 0.02005 0.00000
36 3PX 0.07229 -0.17945 0.24488 0.06566 -0.04197
37 3PY -0.32186 0.01696 0.00748 -0.20664 0.30524
38 3PZ -0.05765 -0.35252 0.28657 -0.05695 0.03400
36 37 38
V V V
Eigenvalues -- 3.89356 3.94246 4.23636
1 1 O 1S -0.06028 0.03243 0.01536
2 2S -0.54387 0.13218 0.32859
3 3S 2.13337 -1.08946 -0.32782
4 4PX 0.17705 -0.24251 0.13260
5 4PY 0.02161 -0.06742 0.04933
6 4PZ 0.12870 -0.15377 0.09766
7 5PX 0.51616 -0.66635 0.34818
8 5PY -0.71552 -0.12994 0.76258
9 5PZ 0.40257 -0.38798 0.25697
10 6D 0 -0.42069 0.08985 0.29499
11 6D+1 0.67377 -0.73036 0.34812
12 6D-1 0.06303 -0.16316 0.06206
13 6D+2 -0.13746 -0.41174 0.80009
14 6D-2 0.18824 -0.18403 0.12894
15 2 O 1S 0.06028 0.03243 -0.01536
16 2S 0.54387 0.13218 -0.32859
17 3S -2.13337 -1.08946 0.32782
18 4PX 0.17705 0.24251 0.13260
19 4PY 0.02161 0.06742 0.04933
20 4PZ -0.12870 -0.15377 -0.09766
21 5PX 0.51616 0.66635 0.34818
22 5PY -0.71552 0.12994 0.76258
23 5PZ -0.40257 -0.38798 -0.25697
24 6D 0 0.42069 0.08985 -0.29499
25 6D+1 0.67377 0.73036 0.34812
26 6D-1 0.06303 0.16316 0.06206
27 6D+2 0.13746 -0.41174 -0.80009
28 6D-2 -0.18824 -0.18403 -0.12894
29 3 H 1S -1.04570 1.16548 -0.62130
30 2S -0.13202 0.17935 -0.21086
31 3PX 0.47920 -0.64399 0.40341
32 3PY 0.15969 -0.13140 0.07205
33 3PZ 0.34658 -0.40644 0.28211
34 4 H 1S 1.04570 1.16548 0.62130
35 2S 0.13202 0.17935 0.21086
36 3PX 0.47920 0.64399 0.40341
37 3PY 0.15969 0.13140 0.07205
38 3PZ -0.34658 -0.40644 -0.28211
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04418
2 2S -0.09240 0.23287
3 3S -0.12115 0.25390 0.30396
4 4PX 0.01563 -0.03059 -0.10882 0.34177
5 4PY -0.01528 0.03696 0.05591 -0.02507 0.19878
6 4PZ 0.01130 -0.02559 -0.07090 -0.06146 -0.01355
7 5PX 0.01636 -0.03600 -0.08213 0.21729 -0.02999
8 5PY -0.00914 0.02631 0.04264 -0.02779 0.12764
9 5PZ 0.01091 -0.02684 -0.05264 -0.07066 -0.01971
10 6D 0 0.00057 -0.00056 0.00002 -0.00479 0.00730
11 6D+1 0.00016 -0.00034 -0.00325 0.00667 -0.00058
12 6D-1 -0.00029 0.00081 0.00123 0.00130 0.00336
13 6D+2 0.00084 -0.00050 -0.00172 0.00772 0.01223
14 6D-2 -0.00068 0.00162 0.00255 -0.00404 0.00353
15 2 O 1S -0.00121 0.00390 0.01094 0.00193 0.01285
16 2S 0.00390 -0.01178 -0.02465 -0.00360 -0.02294
17 3S 0.01094 -0.02465 -0.03708 -0.01502 -0.01598
18 4PX -0.00193 0.00360 0.01502 -0.02735 0.00858
19 4PY -0.01285 0.02294 0.01598 0.00858 -0.18355
20 4PZ -0.00201 0.00377 0.01537 0.00158 0.00146
21 5PX -0.00118 0.00254 0.01274 -0.02673 0.01685
22 5PY -0.00240 0.00360 -0.00177 0.00900 -0.11928
23 5PZ -0.00291 0.00576 0.01616 0.00157 -0.00709
24 6D 0 0.00130 -0.00263 -0.00209 -0.00055 0.00683
25 6D+1 -0.00004 0.00011 0.00012 -0.00084 0.00009
26 6D-1 -0.00005 -0.00002 -0.00090 -0.00107 -0.00325
27 6D+2 0.00245 -0.00496 -0.00498 0.00102 0.01142
28 6D-2 0.00057 -0.00107 -0.00252 0.00685 0.00256
29 3 H 1S -0.02294 0.05030 -0.00905 0.17809 0.03163
30 2S 0.00235 -0.00360 -0.01247 0.02389 0.01825
31 3PX 0.00608 -0.01201 -0.00690 -0.01077 -0.00633
32 3PY 0.00019 -0.00025 0.00224 -0.00701 0.00496
33 3PZ 0.00425 -0.00855 -0.00501 -0.02029 -0.00369
34 4 H 1S 0.00451 -0.00956 -0.01592 0.02929 0.02636
35 2S -0.00062 0.00277 0.00544 -0.00059 0.02144
36 3PX 0.00045 -0.00087 -0.00087 0.00023 0.00423
37 3PY -0.00005 0.00010 0.00029 -0.00263 -0.00458
38 3PZ -0.00055 0.00109 0.00244 -0.00189 -0.00188
6 7 8 9 10
6 4PZ 0.39386
7 5PX -0.07120 0.14360
8 5PY -0.02017 -0.02561 0.08340
9 5PZ 0.27555 -0.06530 -0.01951 0.19669
10 6D 0 0.00689 -0.00398 0.00449 0.00473 0.00046
11 6D+1 0.00802 0.00337 -0.00093 0.00490 0.00006
12 6D-1 -0.00453 0.00090 0.00222 -0.00318 0.00003
13 6D+2 0.00009 0.00395 0.00727 -0.00133 0.00043
14 6D-2 0.00147 -0.00275 0.00231 0.00115 0.00018
15 2 O 1S -0.00201 0.00118 0.00240 -0.00291 0.00130
16 2S 0.00377 -0.00254 -0.00360 0.00576 -0.00263
17 3S 0.01537 -0.01274 0.00177 0.01616 -0.00209
18 4PX -0.00158 -0.02673 0.00900 -0.00157 0.00055
19 4PY -0.00146 0.01685 -0.11928 0.00709 -0.00683
20 4PZ -0.03577 0.00538 0.00310 -0.03702 -0.00026
21 5PX -0.00538 -0.02286 0.01450 -0.00472 0.00065
22 5PY -0.00310 0.01450 -0.07769 0.00298 -0.00440
23 5PZ -0.03702 0.00472 -0.00298 -0.03381 -0.00061
24 6D 0 -0.00026 -0.00065 0.00440 -0.00061 0.00029
25 6D+1 0.00127 -0.00090 0.00003 0.00117 0.00003
26 6D-1 0.00757 -0.00113 -0.00231 0.00527 0.00003
27 6D+2 -0.00002 0.00045 0.00720 -0.00053 0.00045
28 6D-2 -0.00137 0.00407 0.00150 -0.00171 0.00001
29 3 H 1S 0.11918 0.09153 0.00855 0.06111 0.00124
30 2S 0.02217 0.01134 0.01001 0.01225 0.00085
31 3PX -0.02090 -0.00324 -0.00288 -0.01238 -0.00040
32 3PY -0.00397 -0.00412 0.00357 -0.00226 0.00018
33 3PZ 0.00699 -0.01211 -0.00179 0.00722 0.00022
34 4 H 1S -0.02680 0.02493 0.01935 -0.02531 -0.00022
35 2S -0.00992 -0.00019 0.01400 -0.00865 0.00063
36 3PX -0.00313 0.00062 0.00347 -0.00296 0.00000
37 3PY 0.00141 -0.00119 -0.00285 0.00134 -0.00013
38 3PZ -0.00072 -0.00151 -0.00144 -0.00052 0.00002
11 12 13 14 15
11 6D+1 0.00036
12 6D-1 -0.00006 0.00027
13 6D+2 0.00020 0.00022 0.00109
14 6D-2 -0.00005 0.00005 0.00014 0.00026
15 2 O 1S 0.00004 0.00005 0.00245 0.00057 1.04418
16 2S -0.00011 0.00002 -0.00496 -0.00107 -0.09240
17 3S -0.00012 0.00090 -0.00498 -0.00252 -0.12115
18 4PX -0.00084 -0.00107 -0.00102 -0.00685 -0.01563
19 4PY 0.00009 -0.00325 -0.01142 -0.00256 0.01528
20 4PZ -0.00127 -0.00757 -0.00002 -0.00137 0.01130
21 5PX -0.00090 -0.00113 -0.00045 -0.00407 -0.01636
22 5PY 0.00003 -0.00231 -0.00720 -0.00150 0.00914
23 5PZ -0.00117 -0.00527 -0.00053 -0.00171 0.01091
24 6D 0 -0.00003 -0.00003 0.00045 0.00001 0.00057
25 6D+1 0.00002 0.00015 -0.00002 -0.00013 -0.00016
26 6D-1 0.00015 -0.00024 -0.00019 -0.00005 0.00029
27 6D+2 0.00002 0.00019 0.00083 0.00033 0.00084
28 6D-2 0.00013 0.00005 0.00033 -0.00013 -0.00068
29 3 H 1S 0.00753 0.00013 0.00744 -0.00041 0.00451
30 2S 0.00114 0.00030 0.00199 0.00006 -0.00062
31 3PX -0.00083 0.00005 -0.00075 -0.00008 -0.00045
32 3PY -0.00026 0.00014 0.00011 0.00021 0.00005
33 3PZ -0.00036 -0.00019 -0.00070 0.00012 -0.00055
34 4 H 1S -0.00006 -0.00167 0.00178 0.00381 -0.02294
35 2S -0.00024 0.00001 0.00136 0.00086 0.00235
36 3PX -0.00009 -0.00033 0.00009 0.00029 -0.00608
37 3PY -0.00004 -0.00018 -0.00036 0.00011 -0.00019
38 3PZ -0.00007 -0.00016 -0.00008 -0.00044 0.00425
16 17 18 19 20
16 2S 0.23287
17 3S 0.25390 0.30396
18 4PX 0.03059 0.10882 0.34177
19 4PY -0.03696 -0.05591 -0.02507 0.19878
20 4PZ -0.02559 -0.07090 0.06146 0.01355 0.39386
21 5PX 0.03600 0.08213 0.21729 -0.02999 0.07120
22 5PY -0.02631 -0.04264 -0.02779 0.12764 0.02017
23 5PZ -0.02684 -0.05264 0.07066 0.01971 0.27555
24 6D 0 -0.00056 0.00002 0.00479 -0.00730 0.00689
25 6D+1 0.00034 0.00325 0.00667 -0.00058 -0.00802
26 6D-1 -0.00081 -0.00123 0.00130 0.00336 0.00453
27 6D+2 -0.00050 -0.00172 -0.00772 -0.01223 0.00009
28 6D-2 0.00162 0.00255 0.00404 -0.00353 0.00147
29 3 H 1S -0.00956 -0.01592 -0.02929 -0.02636 -0.02680
30 2S 0.00277 0.00544 0.00059 -0.02144 -0.00992
31 3PX 0.00087 0.00087 0.00023 0.00423 0.00313
32 3PY -0.00010 -0.00029 -0.00263 -0.00458 -0.00141
33 3PZ 0.00109 0.00244 0.00189 0.00188 -0.00072
34 4 H 1S 0.05030 -0.00905 -0.17809 -0.03163 0.11918
35 2S -0.00360 -0.01247 -0.02389 -0.01825 0.02217
36 3PX 0.01201 0.00690 -0.01077 -0.00633 0.02090
37 3PY 0.00025 -0.00224 -0.00701 0.00496 0.00397
38 3PZ -0.00855 -0.00501 0.02029 0.00369 0.00699
21 22 23 24 25
21 5PX 0.14360
22 5PY -0.02561 0.08340
23 5PZ 0.06530 0.01951 0.19669
24 6D 0 0.00398 -0.00449 0.00473 0.00046
25 6D+1 0.00337 -0.00093 -0.00490 -0.00006 0.00036
26 6D-1 0.00090 0.00222 0.00318 -0.00003 -0.00006
27 6D+2 -0.00395 -0.00727 -0.00133 0.00043 -0.00020
28 6D-2 0.00275 -0.00231 0.00115 0.00018 0.00005
29 3 H 1S -0.02493 -0.01935 -0.02531 -0.00022 0.00006
30 2S 0.00019 -0.01400 -0.00865 0.00063 0.00024
31 3PX 0.00062 0.00347 0.00296 0.00000 -0.00009
32 3PY -0.00119 -0.00285 -0.00134 0.00013 -0.00004
33 3PZ 0.00151 0.00144 -0.00052 0.00002 0.00007
34 4 H 1S -0.09153 -0.00855 0.06111 0.00124 -0.00753
35 2S -0.01134 -0.01001 0.01225 0.00085 -0.00114
36 3PX -0.00324 -0.00288 0.01238 0.00040 -0.00083
37 3PY -0.00412 0.00357 0.00226 -0.00018 -0.00026
38 3PZ 0.01211 0.00179 0.00722 0.00022 0.00036
26 27 28 29 30
26 6D-1 0.00027
27 6D+2 -0.00022 0.00109
28 6D-2 -0.00005 0.00014 0.00026
29 3 H 1S 0.00167 0.00178 0.00381 0.18907
30 2S -0.00001 0.00136 0.00086 0.02775 0.00611
31 3PX -0.00033 -0.00009 -0.00029 -0.02103 -0.00308
32 3PY -0.00018 0.00036 -0.00011 -0.00507 -0.00036
33 3PZ 0.00016 -0.00008 -0.00044 -0.01349 -0.00160
34 4 H 1S -0.00013 0.00744 -0.00041 0.01266 0.00099
35 2S -0.00030 0.00199 0.00006 0.00099 0.00091
36 3PX 0.00005 0.00075 0.00008 -0.00081 0.00002
37 3PY 0.00014 -0.00011 -0.00021 -0.00188 -0.00079
38 3PZ 0.00019 -0.00070 0.00012 -0.00251 -0.00058
31 32 33 34 35
31 3PX 0.00287
32 3PY 0.00048 0.00036
33 3PZ 0.00121 0.00034 0.00175
34 4 H 1S 0.00081 0.00188 -0.00251 0.18907
35 2S -0.00002 0.00079 -0.00058 0.02775 0.00611
36 3PX 0.00019 0.00021 -0.00012 0.02103 0.00308
37 3PY 0.00021 -0.00001 0.00024 0.00507 0.00036
38 3PZ 0.00012 -0.00024 0.00014 -0.01349 -0.00160
36 37 38
36 3PX 0.00287
37 3PY 0.00048 0.00036
38 3PZ -0.00121 -0.00034 0.00175
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04418
2 2S -0.09240 0.23287
3 3S -0.12115 0.25390 0.30396
4 4PX 0.01563 -0.03059 -0.10882 0.34177
5 4PY -0.01528 0.03696 0.05591 -0.02507 0.19878
6 4PZ 0.01130 -0.02559 -0.07090 -0.06146 -0.01355
7 5PX 0.01636 -0.03600 -0.08213 0.21729 -0.02999
8 5PY -0.00914 0.02631 0.04264 -0.02779 0.12764
9 5PZ 0.01091 -0.02684 -0.05264 -0.07066 -0.01971
10 6D 0 0.00057 -0.00056 0.00002 -0.00479 0.00730
11 6D+1 0.00016 -0.00034 -0.00325 0.00667 -0.00058
12 6D-1 -0.00029 0.00081 0.00123 0.00130 0.00336
13 6D+2 0.00084 -0.00050 -0.00172 0.00772 0.01223
14 6D-2 -0.00068 0.00162 0.00255 -0.00404 0.00353
15 2 O 1S -0.00121 0.00390 0.01094 0.00193 0.01285
16 2S 0.00390 -0.01178 -0.02465 -0.00360 -0.02294
17 3S 0.01094 -0.02465 -0.03708 -0.01502 -0.01598
18 4PX -0.00193 0.00360 0.01502 -0.02735 0.00858
19 4PY -0.01285 0.02294 0.01598 0.00858 -0.18355
20 4PZ -0.00201 0.00377 0.01537 0.00158 0.00146
21 5PX -0.00118 0.00254 0.01274 -0.02673 0.01685
22 5PY -0.00240 0.00360 -0.00177 0.00900 -0.11928
23 5PZ -0.00291 0.00576 0.01616 0.00157 -0.00709
24 6D 0 0.00130 -0.00263 -0.00209 -0.00055 0.00683
25 6D+1 -0.00004 0.00011 0.00012 -0.00084 0.00009
26 6D-1 -0.00005 -0.00002 -0.00090 -0.00107 -0.00325
27 6D+2 0.00245 -0.00496 -0.00498 0.00102 0.01142
28 6D-2 0.00057 -0.00107 -0.00252 0.00685 0.00256
29 3 H 1S -0.02294 0.05030 -0.00905 0.17809 0.03163
30 2S 0.00235 -0.00360 -0.01247 0.02389 0.01825
31 3PX 0.00608 -0.01201 -0.00690 -0.01077 -0.00633
32 3PY 0.00019 -0.00025 0.00224 -0.00701 0.00496
33 3PZ 0.00425 -0.00855 -0.00501 -0.02029 -0.00369
34 4 H 1S 0.00451 -0.00956 -0.01592 0.02929 0.02636
35 2S -0.00062 0.00277 0.00544 -0.00059 0.02144
36 3PX 0.00045 -0.00087 -0.00087 0.00023 0.00423
37 3PY -0.00005 0.00010 0.00029 -0.00263 -0.00458
38 3PZ -0.00055 0.00109 0.00244 -0.00189 -0.00188
6 7 8 9 10
6 4PZ 0.39386
7 5PX -0.07120 0.14360
8 5PY -0.02017 -0.02561 0.08340
9 5PZ 0.27555 -0.06530 -0.01951 0.19669
10 6D 0 0.00689 -0.00398 0.00449 0.00473 0.00046
11 6D+1 0.00802 0.00337 -0.00093 0.00490 0.00006
12 6D-1 -0.00453 0.00090 0.00222 -0.00318 0.00003
13 6D+2 0.00009 0.00395 0.00727 -0.00133 0.00043
14 6D-2 0.00147 -0.00275 0.00231 0.00115 0.00018
15 2 O 1S -0.00201 0.00118 0.00240 -0.00291 0.00130
16 2S 0.00377 -0.00254 -0.00360 0.00576 -0.00263
17 3S 0.01537 -0.01274 0.00177 0.01616 -0.00209
18 4PX -0.00158 -0.02673 0.00900 -0.00157 0.00055
19 4PY -0.00146 0.01685 -0.11928 0.00709 -0.00683
20 4PZ -0.03577 0.00538 0.00310 -0.03702 -0.00026
21 5PX -0.00538 -0.02286 0.01450 -0.00472 0.00065
22 5PY -0.00310 0.01450 -0.07769 0.00298 -0.00440
23 5PZ -0.03702 0.00472 -0.00298 -0.03381 -0.00061
24 6D 0 -0.00026 -0.00065 0.00440 -0.00061 0.00029
25 6D+1 0.00127 -0.00090 0.00003 0.00117 0.00003
26 6D-1 0.00757 -0.00113 -0.00231 0.00527 0.00003
27 6D+2 -0.00002 0.00045 0.00720 -0.00053 0.00045
28 6D-2 -0.00137 0.00407 0.00150 -0.00171 0.00001
29 3 H 1S 0.11918 0.09153 0.00855 0.06111 0.00124
30 2S 0.02217 0.01134 0.01001 0.01225 0.00085
31 3PX -0.02090 -0.00324 -0.00288 -0.01238 -0.00040
32 3PY -0.00397 -0.00412 0.00357 -0.00226 0.00018
33 3PZ 0.00699 -0.01211 -0.00179 0.00722 0.00022
34 4 H 1S -0.02680 0.02493 0.01935 -0.02531 -0.00022
35 2S -0.00992 -0.00019 0.01400 -0.00865 0.00063
36 3PX -0.00313 0.00062 0.00347 -0.00296 0.00000
37 3PY 0.00141 -0.00119 -0.00285 0.00134 -0.00013
38 3PZ -0.00072 -0.00151 -0.00144 -0.00052 0.00002
11 12 13 14 15
11 6D+1 0.00036
12 6D-1 -0.00006 0.00027
13 6D+2 0.00020 0.00022 0.00109
14 6D-2 -0.00005 0.00005 0.00014 0.00026
15 2 O 1S 0.00004 0.00005 0.00245 0.00057 1.04418
16 2S -0.00011 0.00002 -0.00496 -0.00107 -0.09240
17 3S -0.00012 0.00090 -0.00498 -0.00252 -0.12115
18 4PX -0.00084 -0.00107 -0.00102 -0.00685 -0.01563
19 4PY 0.00009 -0.00325 -0.01142 -0.00256 0.01528
20 4PZ -0.00127 -0.00757 -0.00002 -0.00137 0.01130
21 5PX -0.00090 -0.00113 -0.00045 -0.00407 -0.01636
22 5PY 0.00003 -0.00231 -0.00720 -0.00150 0.00914
23 5PZ -0.00117 -0.00527 -0.00053 -0.00171 0.01091
24 6D 0 -0.00003 -0.00003 0.00045 0.00001 0.00057
25 6D+1 0.00002 0.00015 -0.00002 -0.00013 -0.00016
26 6D-1 0.00015 -0.00024 -0.00019 -0.00005 0.00029
27 6D+2 0.00002 0.00019 0.00083 0.00033 0.00084
28 6D-2 0.00013 0.00005 0.00033 -0.00013 -0.00068
29 3 H 1S 0.00753 0.00013 0.00744 -0.00041 0.00451
30 2S 0.00114 0.00030 0.00199 0.00006 -0.00062
31 3PX -0.00083 0.00005 -0.00075 -0.00008 -0.00045
32 3PY -0.00026 0.00014 0.00011 0.00021 0.00005
33 3PZ -0.00036 -0.00019 -0.00070 0.00012 -0.00055
34 4 H 1S -0.00006 -0.00167 0.00178 0.00381 -0.02294
35 2S -0.00024 0.00001 0.00136 0.00086 0.00235
36 3PX -0.00009 -0.00033 0.00009 0.00029 -0.00608
37 3PY -0.00004 -0.00018 -0.00036 0.00011 -0.00019
38 3PZ -0.00007 -0.00016 -0.00008 -0.00044 0.00425
16 17 18 19 20
16 2S 0.23287
17 3S 0.25390 0.30396
18 4PX 0.03059 0.10882 0.34177
19 4PY -0.03696 -0.05591 -0.02507 0.19878
20 4PZ -0.02559 -0.07090 0.06146 0.01355 0.39386
21 5PX 0.03600 0.08213 0.21729 -0.02999 0.07120
22 5PY -0.02631 -0.04264 -0.02779 0.12764 0.02017
23 5PZ -0.02684 -0.05264 0.07066 0.01971 0.27555
24 6D 0 -0.00056 0.00002 0.00479 -0.00730 0.00689
25 6D+1 0.00034 0.00325 0.00667 -0.00058 -0.00802
26 6D-1 -0.00081 -0.00123 0.00130 0.00336 0.00453
27 6D+2 -0.00050 -0.00172 -0.00772 -0.01223 0.00009
28 6D-2 0.00162 0.00255 0.00404 -0.00353 0.00147
29 3 H 1S -0.00956 -0.01592 -0.02929 -0.02636 -0.02680
30 2S 0.00277 0.00544 0.00059 -0.02144 -0.00992
31 3PX 0.00087 0.00087 0.00023 0.00423 0.00313
32 3PY -0.00010 -0.00029 -0.00263 -0.00458 -0.00141
33 3PZ 0.00109 0.00244 0.00189 0.00188 -0.00072
34 4 H 1S 0.05030 -0.00905 -0.17809 -0.03163 0.11918
35 2S -0.00360 -0.01247 -0.02389 -0.01825 0.02217
36 3PX 0.01201 0.00690 -0.01077 -0.00633 0.02090
37 3PY 0.00025 -0.00224 -0.00701 0.00496 0.00397
38 3PZ -0.00855 -0.00501 0.02029 0.00369 0.00699
21 22 23 24 25
21 5PX 0.14360
22 5PY -0.02561 0.08340
23 5PZ 0.06530 0.01951 0.19669
24 6D 0 0.00398 -0.00449 0.00473 0.00046
25 6D+1 0.00337 -0.00093 -0.00490 -0.00006 0.00036
26 6D-1 0.00090 0.00222 0.00318 -0.00003 -0.00006
27 6D+2 -0.00395 -0.00727 -0.00133 0.00043 -0.00020
28 6D-2 0.00275 -0.00231 0.00115 0.00018 0.00005
29 3 H 1S -0.02493 -0.01935 -0.02531 -0.00022 0.00006
30 2S 0.00019 -0.01400 -0.00865 0.00063 0.00024
31 3PX 0.00062 0.00347 0.00296 0.00000 -0.00009
32 3PY -0.00119 -0.00285 -0.00134 0.00013 -0.00004
33 3PZ 0.00151 0.00144 -0.00052 0.00002 0.00007
34 4 H 1S -0.09153 -0.00855 0.06111 0.00124 -0.00753
35 2S -0.01134 -0.01001 0.01225 0.00085 -0.00114
36 3PX -0.00324 -0.00288 0.01238 0.00040 -0.00083
37 3PY -0.00412 0.00357 0.00226 -0.00018 -0.00026
38 3PZ 0.01211 0.00179 0.00722 0.00022 0.00036
26 27 28 29 30
26 6D-1 0.00027
27 6D+2 -0.00022 0.00109
28 6D-2 -0.00005 0.00014 0.00026
29 3 H 1S 0.00167 0.00178 0.00381 0.18907
30 2S -0.00001 0.00136 0.00086 0.02775 0.00611
31 3PX -0.00033 -0.00009 -0.00029 -0.02103 -0.00308
32 3PY -0.00018 0.00036 -0.00011 -0.00507 -0.00036
33 3PZ 0.00016 -0.00008 -0.00044 -0.01349 -0.00160
34 4 H 1S -0.00013 0.00744 -0.00041 0.01266 0.00099
35 2S -0.00030 0.00199 0.00006 0.00099 0.00091
36 3PX 0.00005 0.00075 0.00008 -0.00081 0.00002
37 3PY 0.00014 -0.00011 -0.00021 -0.00188 -0.00079
38 3PZ 0.00019 -0.00070 0.00012 -0.00251 -0.00058
31 32 33 34 35
31 3PX 0.00287
32 3PY 0.00048 0.00036
33 3PZ 0.00121 0.00034 0.00175
34 4 H 1S 0.00081 0.00188 -0.00251 0.18907
35 2S -0.00002 0.00079 -0.00058 0.02775 0.00611
36 3PX 0.00019 0.00021 -0.00012 0.02103 0.00308
37 3PY 0.00021 -0.00001 0.00024 0.00507 0.00036
38 3PZ 0.00012 -0.00024 0.00014 -0.01349 -0.00160
36 37 38
36 3PX 0.00287
37 3PY 0.00048 0.00036
38 3PZ -0.00121 -0.00034 0.00175
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.08837
2 2S -0.04161 0.46574
3 3S -0.04454 0.40229 0.60791
4 4PX 0.00000 0.00000 0.00000 0.68354
5 4PY 0.00000 0.00000 0.00000 0.00000 0.39757
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.21784 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.12797
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 0.00000 0.00046 0.00000 -0.00004
16 2S 0.00000 -0.00064 -0.00703 0.00000 0.00224
17 3S 0.00046 -0.00703 -0.02400 0.00000 0.00432
18 4PX 0.00000 0.00000 0.00000 -0.00064 0.00000
19 4PY -0.00004 0.00224 0.00432 0.00000 0.03040
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 -0.00510 0.00000
22 5PY -0.00031 0.00248 -0.00181 0.00000 0.05258
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00021 0.00021 0.00000 0.00086
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 -0.00001 0.00068 0.00087 0.00000 0.00249
28 6D-2 0.00000 0.00000 0.00000 0.00046 0.00000
29 3 H 1S -0.00222 0.02942 -0.00888 0.08077 0.00319
30 2S 0.00030 -0.00253 -0.01607 0.00416 0.00070
31 3PX -0.00101 0.00871 0.00439 0.00410 0.00107
32 3PY -0.00001 0.00004 -0.00032 0.00118 0.00170
33 3PZ -0.00047 0.00416 0.00214 0.01034 0.00042
34 4 H 1S 0.00001 -0.00030 -0.00276 -0.00058 -0.00108
35 2S -0.00003 0.00071 0.00313 0.00004 -0.00276
36 3PX 0.00000 -0.00001 -0.00008 0.00000 -0.00011
37 3PY 0.00000 0.00000 0.00005 0.00007 0.00021
38 3PZ 0.00000 -0.00001 -0.00014 -0.00002 -0.00003
6 7 8 9 10
6 4PZ 0.78773
7 5PX 0.00000 0.28720
8 5PY 0.00000 0.00000 0.16680
9 5PZ 0.27625 0.00000 0.00000 0.39338
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00092
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 0.00000 -0.00031 0.00000 0.00000
16 2S 0.00000 0.00000 0.00248 0.00000 0.00021
17 3S 0.00000 0.00000 -0.00181 0.00000 0.00021
18 4PX 0.00000 -0.00510 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.05258 0.00000 0.00086
20 4PZ -0.00084 0.00000 0.00000 -0.00707 0.00000
21 5PX 0.00000 -0.01636 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 0.05867 0.00000 0.00039
23 5PZ -0.00707 0.00000 0.00000 -0.02420 0.00000
24 6D 0 0.00000 0.00000 0.00039 0.00000 0.00003
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00051 0.00000 0.00000 0.00121 0.00000
27 6D+2 0.00000 0.00000 0.00110 0.00000 0.00007
28 6D-2 0.00000 0.00093 0.00000 0.00000 0.00000
29 3 H 1S 0.03623 0.09288 0.00193 0.04156 -0.00003
30 2S 0.00258 0.00729 0.00143 0.00528 0.00000
31 3PX 0.01065 -0.00027 0.00044 0.00571 0.00010
32 3PY 0.00045 0.00063 0.00264 0.00023 -0.00001
33 3PZ 0.00027 0.00558 0.00018 0.00335 0.00010
34 4 H 1S -0.00036 -0.00482 -0.00768 -0.00328 0.00001
35 2S -0.00042 0.00006 -0.00843 -0.00170 -0.00002
36 3PX -0.00003 0.00001 -0.00077 -0.00021 0.00000
37 3PY 0.00002 0.00026 0.00095 0.00020 0.00000
38 3PZ 0.00000 -0.00011 -0.00021 -0.00004 0.00000
11 12 13 14 15
11 6D+1 0.00071
12 6D-1 0.00000 0.00054
13 6D+2 0.00000 0.00000 0.00218
14 6D-2 0.00000 0.00000 0.00000 0.00052
15 2 O 1S 0.00000 0.00000 -0.00001 0.00000 2.08837
16 2S 0.00000 0.00000 0.00068 0.00000 -0.04161
17 3S 0.00000 0.00000 0.00087 0.00000 -0.04454
18 4PX 0.00000 0.00000 0.00000 0.00046 0.00000
19 4PY 0.00000 0.00000 0.00249 0.00000 0.00000
20 4PZ 0.00000 0.00051 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.00093 0.00000
22 5PY 0.00000 0.00000 0.00110 0.00000 0.00000
23 5PZ 0.00000 0.00121 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00007 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00005 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00023 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00002 0.00000
29 3 H 1S 0.00266 0.00001 0.00187 -0.00005 0.00001
30 2S 0.00004 0.00000 0.00005 0.00000 -0.00003
31 3PX 0.00029 -0.00001 -0.00002 0.00001 0.00000
32 3PY 0.00004 0.00004 -0.00003 0.00010 0.00000
33 3PZ -0.00002 0.00000 0.00023 -0.00002 0.00000
34 4 H 1S 0.00000 0.00004 -0.00005 0.00014 -0.00222
35 2S 0.00000 0.00000 -0.00004 0.00004 0.00030
36 3PX 0.00000 0.00001 0.00000 0.00000 -0.00101
37 3PY 0.00000 0.00001 0.00001 0.00001 -0.00001
38 3PZ 0.00000 0.00000 0.00000 0.00001 -0.00047
16 17 18 19 20
16 2S 0.46574
17 3S 0.40229 0.60791
18 4PX 0.00000 0.00000 0.68354
19 4PY 0.00000 0.00000 0.00000 0.39757
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.78773
21 5PX 0.00000 0.00000 0.21784 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.12797 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.27625
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00030 -0.00276 -0.00058 -0.00108 -0.00036
30 2S 0.00071 0.00313 0.00004 -0.00276 -0.00042
31 3PX -0.00001 -0.00008 0.00000 -0.00011 -0.00003
32 3PY 0.00000 0.00005 0.00007 0.00021 0.00002
33 3PZ -0.00001 -0.00014 -0.00002 -0.00003 0.00000
34 4 H 1S 0.02942 -0.00888 0.08077 0.00319 0.03623
35 2S -0.00253 -0.01607 0.00416 0.00070 0.00258
36 3PX 0.00871 0.00439 0.00410 0.00107 0.01065
37 3PY 0.00004 -0.00032 0.00118 0.00170 0.00045
38 3PZ 0.00416 0.00214 0.01034 0.00042 0.00027
21 22 23 24 25
21 5PX 0.28720
22 5PY 0.00000 0.16680
23 5PZ 0.00000 0.00000 0.39338
24 6D 0 0.00000 0.00000 0.00000 0.00092
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00071
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00482 -0.00768 -0.00328 0.00001 0.00000
30 2S 0.00006 -0.00843 -0.00170 -0.00002 0.00000
31 3PX 0.00001 -0.00077 -0.00021 0.00000 0.00000
32 3PY 0.00026 0.00095 0.00020 0.00000 0.00000
33 3PZ -0.00011 -0.00021 -0.00004 0.00000 0.00000
34 4 H 1S 0.09288 0.00193 0.04156 -0.00003 0.00266
35 2S 0.00729 0.00143 0.00528 0.00000 0.00004
36 3PX -0.00027 0.00044 0.00571 0.00010 0.00029
37 3PY 0.00063 0.00264 0.00023 -0.00001 0.00004
38 3PZ 0.00558 0.00018 0.00335 0.00010 -0.00002
26 27 28 29 30
26 6D-1 0.00054
27 6D+2 0.00000 0.00218
28 6D-2 0.00000 0.00000 0.00052
29 3 H 1S 0.00004 -0.00005 0.00014 0.37814
30 2S 0.00000 -0.00004 0.00004 0.03801 0.01222
31 3PX 0.00001 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00001 0.00001 0.00001 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000
34 4 H 1S 0.00001 0.00187 -0.00005 0.00018 0.00018
35 2S 0.00000 0.00005 0.00000 0.00018 0.00052
36 3PX -0.00001 -0.00002 0.00001 -0.00001 0.00000
37 3PY 0.00004 -0.00003 0.00010 -0.00002 -0.00009
38 3PZ 0.00000 0.00023 -0.00002 0.00000 0.00000
31 32 33 34 35
31 3PX 0.00573
32 3PY 0.00000 0.00073
33 3PZ 0.00000 0.00000 0.00350
34 4 H 1S -0.00001 -0.00002 0.00000 0.37814
35 2S 0.00000 -0.00009 0.00000 0.03801 0.01222
36 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38
36 3PX 0.00573
37 3PY 0.00000 0.00073
38 3PZ 0.00000 0.00000 0.00350
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99888 0.99944 0.99944 0.00000
2 2S 0.86455 0.43227 0.43227 0.00000
3 3S 0.92017 0.46008 0.46008 0.00000
4 4PX 0.99615 0.49807 0.49807 0.00000
5 4PY 0.62171 0.31085 0.31085 0.00000
6 4PZ 1.10598 0.55299 0.55299 0.00000
7 5PX 0.58602 0.29301 0.29301 0.00000
8 5PY 0.39834 0.19917 0.19917 0.00000
9 5PZ 0.69066 0.34533 0.34533 0.00000
10 6D 0 0.00283 0.00142 0.00142 0.00000
11 6D+1 0.00374 0.00187 0.00187 0.00000
12 6D-1 0.00240 0.00120 0.00120 0.00000
13 6D+2 0.00964 0.00482 0.00482 0.00000
14 6D-2 0.00218 0.00109 0.00109 0.00000
15 2 O 1S 1.99888 0.99944 0.99944 0.00000
16 2S 0.86455 0.43227 0.43227 0.00000
17 3S 0.92017 0.46008 0.46008 0.00000
18 4PX 0.99615 0.49807 0.49807 0.00000
19 4PY 0.62171 0.31085 0.31085 0.00000
20 4PZ 1.10598 0.55299 0.55299 0.00000
21 5PX 0.58602 0.29301 0.29301 0.00000
22 5PY 0.39834 0.19917 0.19917 0.00000
23 5PZ 0.69066 0.34533 0.34533 0.00000
24 6D 0 0.00283 0.00142 0.00142 0.00000
25 6D+1 0.00374 0.00187 0.00187 0.00000
26 6D-1 0.00240 0.00120 0.00120 0.00000
27 6D+2 0.00964 0.00482 0.00482 0.00000
28 6D-2 0.00218 0.00109 0.00109 0.00000
29 3 H 1S 0.67509 0.33755 0.33755 0.00000
30 2S 0.04468 0.02234 0.02234 0.00000
31 3PX 0.03869 0.01935 0.01935 0.00000
32 3PY 0.00911 0.00455 0.00455 0.00000
33 3PZ 0.02919 0.01460 0.01460 0.00000
34 4 H 1S 0.67509 0.33755 0.33755 0.00000
35 2S 0.04468 0.02234 0.02234 0.00000
36 3PX 0.03869 0.01935 0.01935 0.00000
37 3PY 0.00911 0.00455 0.00455 0.00000
38 3PZ 0.02919 0.01460 0.01460 0.00000
Condensed to atoms (all electrons):
1 2 3 4
1 O 7.759513 0.124134 0.349673 -0.030078
2 O 0.124134 7.759513 -0.030078 0.349673
3 H 0.349673 -0.030078 0.476332 0.000831
4 H -0.030078 0.349673 0.000831 0.476332
Atomic-Atomic Spin Densities.
1 2 3 4
1 O 0.000000 0.000000 0.000000 0.000000
2 O 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 O -0.203242 0.000000
2 O -0.203242 0.000000
3 H 0.203242 0.000000
4 H 0.203242 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 O 0.000000 0.000000
2 O 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 65.3438
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 1.9960 Tot= 1.9960
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -9.2123 YY= -11.1309 ZZ= -11.2387
XY= 3.0305 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3150 YY= -0.6036 ZZ= -0.7114
XY= 3.0305 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2696 XYY= 0.0000
XXY= 0.0000 XXZ= 1.5508 XZZ= 0.0000 YZZ= 0.0000
YYZ= 2.0844 XYZ= 1.6948
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -8.7524 YYYY= -42.6419 ZZZZ= -9.2396 XXXY= 0.4232
XXXZ= 0.0000 YYYX= 1.1385 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -7.6188 XXZZ= -2.6097 YYZZ= -9.0154
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.1501
N-N= 3.690322761405D+01 E-N=-4.321984590299D+02 KE= 1.506556212269D+02
Symmetry A KE= 7.710630609229D+01
Symmetry B KE= 7.354931513461D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.623676 29.204619
2 O -20.623383 29.207417
3 O -1.470555 2.599536
4 O -1.206386 2.909272
5 O -0.706040 1.963312
6 O -0.701292 2.062780
7 O -0.599825 2.275501
8 O -0.507737 2.510185
9 O -0.477125 2.595189
10 V 0.187202 0.803252
11 V 0.192269 1.270813
12 V 0.308477 2.678974
13 V 0.818891 2.292829
14 V 0.820698 2.377475
15 V 1.119594 3.475156
16 V 1.141753 3.394035
17 V 1.158639 2.716087
18 V 1.212935 3.222148
19 V 1.281123 3.117532
20 V 1.338265 3.550606
21 V 1.467424 2.159081
22 V 1.507212 2.107083
23 V 1.646094 2.284291
24 V 1.670346 2.839736
25 V 1.951812 3.845566
26 V 2.004801 3.608726
27 V 2.425318 4.331005
28 V 2.428067 4.416658
29 V 2.750379 4.029908
30 V 2.773113 4.216598
31 V 2.879512 4.054783
32 V 3.239723 4.413212
33 V 3.292724 4.484060
34 V 3.450239 4.738898
35 V 3.539183 4.833291
36 V 3.893558 5.343549
37 V 3.942459 5.562083
38 V 4.236363 5.770219
Total kinetic energy from orbitals= 1.506556212269D+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
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:56:42 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\H2O2\LOOS\25-Mar-2019\0\
\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\O\O,1,1.44582784\H,1,0
.9672488,2,100.44937014\H,2,0.9672488,1,100.44937014,3,112.33679746,0\
\Version=ES64L-G09RevD.01\State=1-A\HF=-150.7842106\MP2=-151.1704097\M
P3=-151.1784552\PUHF=-150.7842106\PMP2-0=-151.1704097\MP4SDQ=-151.1842
1\CCSD=-151.1845969\CCSD(T)=-151.1937109\RMSD=1.545e-09\PG=C02 [X(H2O2
)]\\@
IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE
THE HABIT OF THINKING OF WHAT WE ARE DOING.
THE PRECISE OPPOSITE IS THE CASE.
CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS
WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM.
-- ALFRED NORTH WHITEHEAD
Job cpu time: 0 days 0 hours 0 minutes 11.4 seconds.
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:56:42 2019.
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