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srDFT_G2/Ref/Molecules/g09/VDZ/PH2.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=PH2.inp
Output=PH2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40008.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40009.
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 00:04:30 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
P
X 1 1.
H 1 R 2 A
H 1 R 2 A 3 180. 0
Variables:
R 1.42692
A 45.79312
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 31 1 1
AtmWgt= 30.9737634 1.0078250 1.0078250
NucSpn= 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 1.1316000 2.7928460 2.7928460
AtZNuc= 15.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Mar 26 00:04:30 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 15 0 0.000000 0.000000 0.000000
2 1 0 1.022856 0.000000 0.994923
3 1 0 -1.022856 0.000000 0.994923
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 P 0.000000
2 H 1.426922 0.000000
3 H 1.426922 2.045712 0.000000
Stoichiometry H2P(2)
Framework group C2V[C2(P),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 15 0 0.000000 0.000000 0.117050
2 1 0 0.000000 1.022856 -0.877873
3 1 0 0.000000 -1.022856 -0.877873
---------------------------------------------------------------------
Rotational constants (GHZ): 269.7763343 239.6476930 126.9105356
Leave Link 202 at Tue Mar 26 00:04:31 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: 10 primitive shells out of 60 were deleted.
AO basis set (Overlap normalization):
Atom P1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.221191969699
0.9484000000D+05 0.2552359878D-03
0.1422000000D+05 0.1979823882D-02
0.3236000000D+04 0.1026485203D-01
0.9171000000D+03 0.4143747364D-01
0.2995000000D+03 0.1318300687D+00
0.1081000000D+03 0.3082722231D+00
0.4218000000D+02 0.4198812898D+00
0.1728000000D+02 0.2224305272D+00
0.4858000000D+01 0.1841567602D-01
Atom P1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.221191969699
0.3236000000D+04 -0.5968380732D-04
0.9171000000D+03 -0.1893137803D-03
0.2995000000D+03 -0.3531267320D-02
0.1081000000D+03 -0.1578691497D-01
0.4218000000D+02 -0.8178538072D-01
0.1728000000D+02 -0.5315517357D-01
0.4858000000D+01 0.5091508541D+00
0.1818000000D+01 0.5935962500D+00
Atom P1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.221191969699
0.3236000000D+04 -0.4939578343D-05
0.9171000000D+03 0.1847442598D-04
0.1081000000D+03 0.1007488212D-02
0.4218000000D+02 0.3104108700D-02
0.1728000000D+02 0.7609426376D-02
0.4858000000D+01 -0.9223370252D-01
0.1818000000D+01 -0.3856048195D+00
0.3372000000D+00 0.1196823700D+01
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.221191969699
0.1232000000D+00 0.1000000000D+01
Atom P1 Shell 5 P 6 bf 5 - 7 0.000000000000 0.000000000000 0.221191969699
0.3705000000D+03 0.3971948121D-02
0.8733000000D+02 0.3040942277D-01
0.2759000000D+02 0.1303107929D+00
0.1000000000D+02 0.3294093415D+00
0.3825000000D+01 0.4602762565D+00
0.1494000000D+01 0.2528480381D+00
Atom P1 Shell 6 P 6 bf 8 - 10 0.000000000000 0.000000000000 0.221191969699
0.8733000000D+02 0.4203417805D-03
0.2759000000D+02 -0.2170318972D-02
0.1000000000D+02 0.4277732466D-04
0.3825000000D+01 -0.4223986262D-01
0.1494000000D+01 0.9232244981D-01
0.3921000000D+00 0.9549145721D+00
Atom P1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.221191969699
0.1186000000D+00 0.1000000000D+01
Atom P1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.221191969699
0.3730000000D+00 0.1000000000D+01
Atom H2 Shell 9 S 3 bf 19 - 19 0.000000000000 1.932917291972 -1.658939772743
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 10 S 1 bf 20 - 20 0.000000000000 1.932917291972 -1.658939772743
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 11 P 1 bf 21 - 23 0.000000000000 1.932917291972 -1.658939772743
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 12 S 3 bf 24 - 24 0.000000000000 -1.932917291972 -1.658939772743
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 13 S 1 bf 25 - 25 0.000000000000 -1.932917291972 -1.658939772743
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 14 P 1 bf 26 - 28 0.000000000000 -1.932917291972 -1.658939772743
0.7270000000D+00 0.1000000000D+01
There are 14 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 5 symmetry adapted cartesian basis functions of B1 symmetry.
There are 8 symmetry adapted cartesian basis functions of B2 symmetry.
There are 13 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 5 symmetry adapted basis functions of B1 symmetry.
There are 8 symmetry adapted basis functions of B2 symmetry.
28 basis functions, 85 primitive gaussians, 29 cartesian basis functions
9 alpha electrons 8 beta electrons
nuclear repulsion energy 11.3842458882 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:04:31 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= 4.46D-02 NBF= 13 2 5 8
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 5 8
Leave Link 302 at Tue Mar 26 00:04:31 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 00:04:31 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 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= -341.528236292299
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (B2) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (B1) (B2)
(A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2)
The electronic state of the initial guess is 2-B1.
Leave Link 401 at Tue Mar 26 00:04:31 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=952004.
IVT= 21551 IEndB= 21551 NGot= 33554432 MDV= 33485906
LenX= 33485906 LenY= 33484624
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= -341.854033551783
DIIS: error= 3.18D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -341.854033551783 IErMin= 1 ErrMin= 3.18D-02
ErrMax= 3.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-02 BMatP= 2.93D-02
IDIUse=3 WtCom= 6.82D-01 WtEn= 3.18D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.281 Goal= None Shift= 0.000
GapD= 0.281 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.73D-03 MaxDP=4.05D-02 OVMax= 2.77D-02
Cycle 2 Pass 1 IDiag 1:
E= -341.860371164160 Delta-E= -0.006337612377 Rises=F Damp=T
DIIS: error= 1.62D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -341.860371164160 IErMin= 2 ErrMin= 1.62D-02
ErrMax= 1.62D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-03 BMatP= 2.93D-02
IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01
Coeff-Com: -0.105D+01 0.205D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.880D+00 0.188D+01
Gap= 0.272 Goal= None Shift= 0.000
RMSDP=2.13D-03 MaxDP=2.28D-02 DE=-6.34D-03 OVMax= 1.08D-02
Cycle 3 Pass 1 IDiag 1:
E= -341.867415434549 Delta-E= -0.007044270389 Rises=F Damp=F
DIIS: error= 1.95D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -341.867415434549 IErMin= 3 ErrMin= 1.95D-03
ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-05 BMatP= 7.84D-03
IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02
Coeff-Com: -0.212D+00 0.391D+00 0.821D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.208D+00 0.383D+00 0.824D+00
Gap= 0.272 Goal= None Shift= 0.000
RMSDP=2.44D-04 MaxDP=2.33D-03 DE=-7.04D-03 OVMax= 1.75D-03
Cycle 4 Pass 1 IDiag 1:
E= -341.867476962943 Delta-E= -0.000061528394 Rises=F Damp=F
DIIS: error= 5.40D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -341.867476962943 IErMin= 4 ErrMin= 5.40D-04
ErrMax= 5.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-06 BMatP= 4.20D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.40D-03
Coeff-Com: 0.349D-01-0.665D-01-0.368D+00 0.140D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.347D-01-0.661D-01-0.366D+00 0.140D+01
Gap= 0.272 Goal= None Shift= 0.000
RMSDP=1.19D-04 MaxDP=1.07D-03 DE=-6.15D-05 OVMax= 1.50D-03
Cycle 5 Pass 1 IDiag 1:
E= -341.867485042651 Delta-E= -0.000008079708 Rises=F Damp=F
DIIS: error= 5.16D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -341.867485042651 IErMin= 5 ErrMin= 5.16D-05
ErrMax= 5.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-08 BMatP= 3.64D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.551D-03 0.156D-02 0.335D-01-0.158D+00 0.112D+01
Coeff: -0.551D-03 0.156D-02 0.335D-01-0.158D+00 0.112D+01
Gap= 0.272 Goal= None Shift= 0.000
RMSDP=1.43D-05 MaxDP=9.34D-05 DE=-8.08D-06 OVMax= 2.34D-04
Cycle 6 Pass 1 IDiag 1:
E= -341.867485173636 Delta-E= -0.000000130985 Rises=F Damp=F
DIIS: error= 1.02D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -341.867485173636 IErMin= 6 ErrMin= 1.02D-05
ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 4.74D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.117D-03-0.347D-03-0.586D-03-0.946D-03-0.170D+00 0.117D+01
Coeff: 0.117D-03-0.347D-03-0.586D-03-0.946D-03-0.170D+00 0.117D+01
Gap= 0.272 Goal= None Shift= 0.000
RMSDP=4.11D-06 MaxDP=2.82D-05 DE=-1.31D-07 OVMax= 5.88D-05
Cycle 7 Pass 1 IDiag 1:
E= -341.867485181249 Delta-E= -0.000000007613 Rises=F Damp=F
DIIS: error= 2.27D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -341.867485181249 IErMin= 7 ErrMin= 2.27D-06
ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-11 BMatP= 2.20D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-03-0.194D-03-0.108D-02 0.608D-02-0.158D-02-0.224D+00
Coeff-Com: 0.122D+01
Coeff: 0.113D-03-0.194D-03-0.108D-02 0.608D-02-0.158D-02-0.224D+00
Coeff: 0.122D+01
Gap= 0.272 Goal= None Shift= 0.000
RMSDP=8.45D-07 MaxDP=5.46D-06 DE=-7.61D-09 OVMax= 1.20D-05
Cycle 8 Pass 1 IDiag 1:
E= -341.867485181548 Delta-E= -0.000000000299 Rises=F Damp=F
DIIS: error= 2.80D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -341.867485181548 IErMin= 8 ErrMin= 2.80D-07
ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 9.27D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.342D-04-0.655D-04 0.419D-04 0.332D-03 0.522D-02-0.529D-01
Coeff-Com: 0.380D-01 0.101D+01
Coeff: 0.342D-04-0.655D-04 0.419D-04 0.332D-03 0.522D-02-0.529D-01
Coeff: 0.380D-01 0.101D+01
Gap= 0.272 Goal= None Shift= 0.000
RMSDP=1.68D-07 MaxDP=1.79D-06 DE=-2.99D-10 OVMax= 1.62D-06
Cycle 9 Pass 1 IDiag 1:
E= -341.867485181557 Delta-E= -0.000000000009 Rises=F Damp=F
DIIS: error= 1.25D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -341.867485181557 IErMin= 9 ErrMin= 1.25D-07
ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 3.33D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.432D-05-0.937D-05 0.379D-04-0.171D-03-0.100D-02 0.178D-01
Coeff-Com: -0.545D-01-0.142D+00 0.118D+01
Coeff: 0.432D-05-0.937D-05 0.379D-04-0.171D-03-0.100D-02 0.178D-01
Coeff: -0.545D-01-0.142D+00 0.118D+01
Gap= 0.272 Goal= None Shift= 0.000
RMSDP=3.97D-08 MaxDP=3.86D-07 DE=-8.64D-12 OVMax= 3.68D-07
Cycle 10 Pass 1 IDiag 1:
E= -341.867485181558 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.18D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -341.867485181558 IErMin=10 ErrMin= 1.18D-08
ErrMax= 1.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-15 BMatP= 1.54D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.845D-06 0.183D-05-0.139D-04 0.686D-04 0.148D-03-0.462D-02
Coeff-Com: 0.164D-01 0.284D-01-0.399D+00 0.136D+01
Coeff: -0.845D-06 0.183D-05-0.139D-04 0.686D-04 0.148D-03-0.462D-02
Coeff: 0.164D-01 0.284D-01-0.399D+00 0.136D+01
Gap= 0.272 Goal= None Shift= 0.000
RMSDP=8.31D-09 MaxDP=7.36D-08 DE=-7.39D-13 OVMax= 8.34D-08
SCF Done: E(ROHF) = -341.867485182 A.U. after 10 cycles
NFock= 10 Conv=0.83D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 3.418022874700D+02 PE=-8.371701757003D+02 EE= 1.421161571606D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Mar 26 00:04:31 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 1.19D-01 ExpMax= 9.48D+04 ExpMxC= 3.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 3.44D-04
Largest core mixing into a valence orbital is 1.56D-04
Largest valence mixing into a core orbital is 3.69D-04
Largest core mixing into a valence orbital is 1.64D-04
Range of M.O.s used for correlation: 6 28
NBasis= 28 NAE= 9 NBE= 8 NFC= 5 NFV= 0
NROrb= 23 NOA= 4 NOB= 3 NVA= 19 NVB= 20
Singles contribution to E2= -0.2645291902D-02
Leave Link 801 at Tue Mar 26 00:04:32 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= 4 LenV= 33363294
LASXX= 5298 LTotXX= 5298 LenRXX= 11694
LTotAB= 6396 MaxLAS= 31740 LenRXY= 0
NonZer= 16992 LenScr= 720896 LnRSAI= 31740
LnScr1= 720896 LExtra= 0 Total= 1485226
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 3 LenV= 33363294
LASXX= 4256 LTotXX= 4256 LenRXX= 7792
LTotAB= 3536 MaxLAS= 23805 LenRXY= 0
NonZer= 12048 LenScr= 720896 LnRSAI= 23805
LnScr1= 720896 LExtra= 0 Total= 1473389
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 3.
(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 = 0.6671800145D-02 E2= -0.1368907036D-01
alpha-beta T2 = 0.4111347322D-01 E2= -0.9059610921D-01
beta-beta T2 = 0.2625862864D-02 E2= -0.5576374146D-02
ANorm= 0.1025966023D+01
E2 = -0.1125068456D+00 EUMP2 = -0.34197999202718D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.34186748518D+03 E(PMP2)= -0.34197999203D+03
Leave Link 804 at Tue Mar 26 00:04:32 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 5 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=905543.
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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.24012354D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.3851343D-02 conv= 1.00D-05.
RLE energy= -0.1101131151
E3= -0.21576643D-01 EROMP3= -0.34200156867D+03
E4(SDQ)= -0.35143220D-02 ROMP4(SDQ)= -0.34200508299D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.11005888 E(Corr)= -341.97754406
NORM(A)= 0.10247347D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.9780910D-01 conv= 1.00D-05.
RLE energy= -0.1142516259
DE(Corr)= -0.13121289 E(CORR)= -341.99869807 Delta=-2.12D-02
NORM(A)= 0.10266957D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.6982839D-01 conv= 1.00D-05.
RLE energy= -0.1207728907
DE(Corr)= -0.13216256 E(CORR)= -341.99964774 Delta=-9.50D-04
NORM(A)= 0.10302130D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.2397071D-01 conv= 1.00D-05.
RLE energy= -0.1368185510
DE(Corr)= -0.13383755 E(CORR)= -342.00132273 Delta=-1.67D-03
NORM(A)= 0.10404577D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.0565329D-02 conv= 1.00D-05.
RLE energy= -0.1406683599
DE(Corr)= -0.13783887 E(CORR)= -342.00532405 Delta=-4.00D-03
NORM(A)= 0.10432792D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.7724132D-02 conv= 1.00D-05.
RLE energy= -0.1381390668
DE(Corr)= -0.13877032 E(CORR)= -342.00625550 Delta=-9.31D-04
NORM(A)= 0.10414529D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.7982375D-04 conv= 1.00D-05.
RLE energy= -0.1381874764
DE(Corr)= -0.13816298 E(CORR)= -342.00564816 Delta= 6.07D-04
NORM(A)= 0.10414963D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.8045865D-04 conv= 1.00D-05.
RLE energy= -0.1381736558
DE(Corr)= -0.13817661 E(CORR)= -342.00566179 Delta=-1.36D-05
NORM(A)= 0.10414846D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.7390384D-05 conv= 1.00D-05.
RLE energy= -0.1381722522
DE(Corr)= -0.13817277 E(CORR)= -342.00565795 Delta= 3.84D-06
NORM(A)= 0.10414829D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 1.5845009D-05 conv= 1.00D-05.
RLE energy= -0.1381723178
DE(Corr)= -0.13817229 E(CORR)= -342.00565747 Delta= 4.83D-07
NORM(A)= 0.10414829D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 4.7467778D-06 conv= 1.00D-05.
RLE energy= -0.1381723836
DE(Corr)= -0.13817234 E(CORR)= -342.00565753 Delta=-5.84D-08
NORM(A)= 0.10414830D+01
CI/CC converged in 11 iterations to DelEn=-5.84D-08 Conv= 1.00D-07 ErrA1= 4.75D-06 Conv= 1.00D-05
Largest amplitude= 6.49D-02
Time for triples= 2.98 seconds.
T4(CCSD)= -0.29095476D-02
T5(CCSD)= 0.14274902D-04
CCSD(T)= -0.34200855280D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:04:44 2019, MaxMem= 33554432 cpu: 5.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
Virtual (B2) (A1) (B2) (A1) (A1) (B1) (A1) (A2) (B1) (B2)
(A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2)
The electronic state is 2-B1.
Alpha occ. eigenvalues -- -79.96196 -7.50352 -5.40753 -5.39417 -5.39303
Alpha occ. eigenvalues -- -0.85149 -0.52324 -0.43258 -0.36452
Alpha virt. eigenvalues -- 0.16422 0.17334 0.45202 0.47215 0.57838
Alpha virt. eigenvalues -- 0.58145 0.62377 0.63043 0.63118 0.71631
Alpha virt. eigenvalues -- 0.76207 0.98676 1.15604 1.59796 1.62759
Alpha virt. eigenvalues -- 1.72270 1.81373 2.25940 2.28670
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -79.96196 -7.50352 -5.40753 -5.39417 -5.39303
1 1 P 1S 1.00107 -0.27022 0.00000 -0.00201 0.00000
2 2S -0.00386 1.03427 0.00000 0.00743 0.00000
3 3S 0.00072 0.03374 0.00000 -0.00191 0.00000
4 4S -0.00051 -0.01558 0.00000 0.00188 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.99433
6 5PY 0.00000 0.00000 0.99435 0.00000 0.00000
7 5PZ -0.00006 -0.00651 0.00000 0.99465 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01810
9 6PY 0.00000 0.00000 0.01808 0.00000 0.00000
10 6PZ -0.00004 -0.00230 0.00000 0.01697 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00191
12 7PY 0.00000 0.00000 -0.00247 0.00000 0.00000
13 7PZ 0.00009 0.00319 0.00000 -0.00244 0.00000
14 8D 0 0.00000 0.00005 0.00000 -0.00044 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00035
16 8D-1 0.00000 0.00000 -0.00077 0.00000 0.00000
17 8D+2 -0.00002 -0.00018 0.00000 0.00002 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.00005 -0.00069 -0.00008 -0.00025 0.00000
20 2S 0.00011 0.00340 0.00062 -0.00080 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010
22 3PY 0.00004 0.00051 -0.00007 0.00006 0.00000
23 3PZ -0.00004 -0.00053 0.00002 -0.00026 0.00000
24 3 H 1S -0.00005 -0.00069 0.00008 -0.00025 0.00000
25 2S 0.00011 0.00340 -0.00062 -0.00080 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010
27 3PY -0.00004 -0.00051 -0.00007 -0.00006 0.00000
28 3PZ -0.00004 -0.00053 -0.00002 -0.00026 0.00000
6 7 8 9 10
(A1)--O (B2)--O (A1)--O (B1)--O (B2)--V
Eigenvalues -- -0.85149 -0.52324 -0.43258 -0.36452 0.16422
1 1 P 1S 0.06292 0.00000 0.03235 0.00000 0.00000
2 2S -0.24090 0.00000 -0.13277 0.00000 0.00000
3 3S 0.43234 0.00000 0.22621 0.00000 0.00000
4 4S 0.35968 0.00000 0.42805 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.23632 0.00000
6 5PY 0.00000 -0.17175 0.00000 0.00000 -0.13372
7 5PZ 0.05021 0.00000 -0.18872 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.54003 0.00000
9 6PY 0.00000 0.36638 0.00000 0.00000 0.25415
10 6PZ -0.09041 0.00000 0.41293 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.58489 0.00000
12 7PY 0.00000 0.20840 0.00000 0.00000 1.26293
13 7PZ -0.02967 0.00000 0.34881 0.00000 0.00000
14 8D 0 0.01036 0.00000 -0.03036 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 -0.02139 0.00000
16 8D-1 0.00000 -0.09808 0.00000 0.00000 0.10021
17 8D+2 -0.01704 0.00000 0.03532 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.20777 0.31241 -0.19569 0.00000 -0.17501
20 2S 0.04721 0.17755 -0.12521 0.00000 -1.06122
21 3PX 0.00000 0.00000 0.00000 0.01300 0.00000
22 3PY -0.01713 -0.00854 0.01080 0.00000 0.00960
23 3PZ 0.01555 0.01626 -0.00119 0.00000 0.00044
24 3 H 1S 0.20777 -0.31241 -0.19569 0.00000 0.17501
25 2S 0.04721 -0.17755 -0.12521 0.00000 1.06122
26 3PX 0.00000 0.00000 0.00000 0.01300 0.00000
27 3PY 0.01713 -0.00854 -0.01080 0.00000 0.00960
28 3PZ 0.01555 -0.01626 -0.00119 0.00000 -0.00044
11 12 13 14 15
(A1)--V (B2)--V (A1)--V (A1)--V (B1)--V
Eigenvalues -- 0.17334 0.45202 0.47215 0.57838 0.58145
1 1 P 1S 0.02808 0.00000 0.01324 -0.07023 0.00000
2 2S -0.16540 0.00000 0.09819 -0.15566 0.00000
3 3S 0.12047 0.00000 0.38173 -1.35971 0.00000
4 4S 1.64080 0.00000 -0.47134 1.73178 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 -0.30167
6 5PY 0.00000 0.12685 0.00000 0.00000 0.00000
7 5PZ 0.09828 0.00000 0.06028 0.21681 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 1.26265
9 6PY 0.00000 -0.55752 0.00000 0.00000 0.00000
10 6PZ -0.19208 0.00000 -0.34680 -0.87515 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -1.18563
12 7PY 0.00000 0.24122 0.00000 0.00000 0.00000
13 7PZ -1.20355 0.00000 0.65831 0.57023 0.00000
14 8D 0 -0.00162 0.00000 0.18826 0.01684 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.09046
16 8D-1 0.00000 0.39080 0.00000 0.00000 0.00000
17 8D+2 0.03956 0.00000 -0.50096 0.19903 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.06695 -0.45648 0.51440 0.00042 0.00000
20 2S -1.35583 0.97568 -0.29052 -0.28536 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.03165
22 3PY 0.00508 -0.00422 0.01910 -0.02359 0.00000
23 3PZ -0.00584 0.01151 0.00981 -0.01629 0.00000
24 3 H 1S -0.06695 0.45648 0.51440 0.00042 0.00000
25 2S -1.35583 -0.97568 -0.29052 -0.28536 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 0.03165
27 3PY -0.00508 -0.00422 -0.01910 0.02359 0.00000
28 3PZ -0.00584 -0.01151 0.00981 -0.01629 0.00000
16 17 18 19 20
(A1)--V (A2)--V (B1)--V (B2)--V (A1)--V
Eigenvalues -- 0.62377 0.63043 0.63118 0.71631 0.76207
1 1 P 1S 0.01268 0.00000 0.00000 0.00000 -0.07925
2 2S 0.03449 0.00000 0.00000 0.00000 -0.26220
3 3S 0.25702 0.00000 0.00000 0.00000 -1.67974
4 4S -0.38527 0.00000 0.00000 0.00000 3.34434
5 5PX 0.00000 0.00000 -0.04214 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.27794 0.00000
7 5PZ -0.02026 0.00000 0.00000 0.00000 -0.21016
8 6PX 0.00000 0.00000 0.15825 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -1.15648 0.00000
10 6PZ 0.05942 0.00000 0.00000 0.00000 0.89268
11 7PX 0.00000 0.00000 -0.08161 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 1.76420 0.00000
13 7PZ 0.08976 0.00000 0.00000 0.00000 -1.70840
14 8D 0 0.84529 0.00000 0.00000 0.00000 0.16023
15 8D+1 0.00000 0.00000 0.95080 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.51489 0.00000
17 8D+2 0.32629 0.00000 0.00000 0.00000 -0.21402
18 8D-2 0.00000 0.94899 0.00000 0.00000 0.00000
19 2 H 1S 0.00047 0.00000 0.00000 0.26296 0.32137
20 2S 0.10145 0.00000 0.00000 -1.22789 -1.51911
21 3PX 0.00000 0.09476 -0.08387 0.00000 0.00000
22 3PY -0.08228 0.00000 0.00000 0.05627 0.09879
23 3PZ -0.08513 0.00000 0.00000 -0.08979 -0.07645
24 3 H 1S 0.00047 0.00000 0.00000 -0.26296 0.32137
25 2S 0.10145 0.00000 0.00000 1.22789 -1.51911
26 3PX 0.00000 -0.09476 -0.08387 0.00000 0.00000
27 3PY 0.08228 0.00000 0.00000 0.05627 -0.09879
28 3PZ -0.08513 0.00000 0.00000 0.08979 -0.07645
21 22 23 24 25
(A1)--V (B2)--V (B2)--V (A2)--V (B1)--V
Eigenvalues -- 0.98676 1.15604 1.59796 1.62759 1.72270
1 1 P 1S -0.01871 0.00000 0.00000 0.00000 0.00000
2 2S -0.18741 0.00000 0.00000 0.00000 0.00000
3 3S -0.62470 0.00000 0.00000 0.00000 0.00000
4 4S 1.36082 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.03576
6 5PY 0.00000 0.05955 0.01388 0.00000 0.00000
7 5PZ 0.04226 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.08734
9 6PY 0.00000 -0.17419 0.02841 0.00000 0.00000
10 6PZ -0.06224 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.24306
12 7PY 0.00000 -0.16350 -0.24432 0.00000 0.00000
13 7PZ -0.69582 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.33240 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.45177
16 8D-1 0.00000 1.01257 0.07853 0.00000 0.00000
17 8D+2 -0.85909 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 -0.46318 0.00000
19 2 H 1S -0.80732 0.88396 0.17348 0.00000 0.00000
20 2S -0.12895 -0.41745 -0.09646 0.00000 0.00000
21 3PX 0.00000 0.00000 0.00000 0.74231 0.76951
22 3PY -0.06861 -0.02303 0.60013 0.00000 0.00000
23 3PZ -0.01506 -0.14079 0.40844 0.00000 0.00000
24 3 H 1S -0.80732 -0.88396 -0.17348 0.00000 0.00000
25 2S -0.12895 0.41745 0.09646 0.00000 0.00000
26 3PX 0.00000 0.00000 0.00000 -0.74231 0.76951
27 3PY 0.06861 -0.02303 0.60013 0.00000 0.00000
28 3PZ -0.01506 0.14079 -0.40844 0.00000 0.00000
26 27 28
(A1)--V (A1)--V (B2)--V
Eigenvalues -- 1.81373 2.25940 2.28670
1 1 P 1S -0.01248 0.02999 0.00000
2 2S -0.03188 -0.13540 0.00000
3 3S -0.26621 0.30766 0.00000
4 4S 0.27521 1.19157 0.00000
5 5PX 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.18064
7 5PZ -0.00408 0.16070 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 -0.90400
10 6PZ 0.11867 -0.80060 0.00000
11 7PX 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.52166
13 7PZ -0.36474 -0.50085 0.00000
14 8D 0 0.55774 0.39887 0.00000
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 1.10463
17 8D+2 0.29272 -0.42757 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S -0.09884 -0.44603 0.56734
20 2S -0.03115 -0.58124 0.56284
21 3PX 0.00000 0.00000 0.00000
22 3PY 0.39439 0.84542 -0.65068
23 3PZ 0.68654 -0.52303 0.83720
24 3 H 1S -0.09884 -0.44603 -0.56734
25 2S -0.03115 -0.58124 -0.56284
26 3PX 0.00000 0.00000 0.00000
27 3PY -0.39439 -0.84542 -0.65068
28 3PZ 0.68654 -0.52303 -0.83720
Alpha Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08016
2 2S -0.30281 1.14544
3 3S 0.02613 -0.09930 0.23923
4 4S 0.04017 -0.15957 0.25180 0.31284
5 5PX 0.00000 0.00000 0.00000 0.00000 1.04454
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00324 0.01361 -0.02310 -0.06075 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.10962
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00821 -0.03529 0.05421 0.14430 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.14012
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00865 -0.03588 0.06619 0.13858 0.00000
14 8D 0 -0.00034 0.00158 -0.00239 -0.00927 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00471
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00011 -0.00078 0.00062 0.00900 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000
20 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00317
22 3PY -0.00083 0.00322 -0.00495 -0.00155 0.00000
23 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000
24 3 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000
25 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00317
27 3PY 0.00083 -0.00322 0.00495 0.00155 0.00000
28 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000
6 7 8 9 10
6 5PY 1.01824
7 5PZ 0.00000 1.02751
8 6PX 0.00000 0.00000 0.29196
9 6PY -0.04495 0.00000 0.00000 0.13456
10 6PZ 0.00000 -0.06557 0.00000 0.00000 0.17898
11 7PX 0.00000 0.00000 0.31583 0.00000 0.00000
12 7PY -0.03825 0.00000 0.00000 0.07631 0.00000
13 7PZ 0.00000 -0.06977 0.00000 0.00000 0.14666
14 8D 0 0.00000 0.00581 0.00000 0.00000 -0.01348
15 8D+1 0.00000 0.00000 -0.01156 0.00000 0.00000
16 8D-1 0.01608 0.00000 0.00000 -0.03595 0.00000
17 8D+2 0.00000 -0.00750 0.00000 0.00000 0.01613
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.05374 0.04712 0.00000 0.11446 -0.09959
20 2S -0.02988 0.02518 0.00000 0.06506 -0.05599
21 3PX 0.00000 0.00000 0.00702 0.00000 0.00000
22 3PY 0.00140 -0.00284 0.00000 -0.00313 0.00601
23 3PZ -0.00277 0.00075 0.00000 0.00596 -0.00190
24 3 H 1S 0.05374 0.04712 0.00000 -0.11446 -0.09959
25 2S 0.02988 0.02518 0.00000 -0.06506 -0.05599
26 3PX 0.00000 0.00000 0.00702 0.00000 0.00000
27 3PY 0.00140 0.00284 0.00000 -0.00313 -0.00601
28 3PZ 0.00277 0.00075 0.00000 -0.00596 -0.00190
11 12 13 14 15
11 7PX 0.34210
12 7PY 0.00000 0.04344
13 7PZ 0.00000 0.00000 0.12256
14 8D 0 0.00000 0.00000 -0.01090 0.00103
15 8D+1 -0.01251 0.00000 0.00000 0.00000 0.00046
16 8D-1 0.00000 -0.02044 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.01283 -0.00125 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.06511 -0.07442 0.00809 0.00000
20 2S 0.00000 0.03700 -0.04506 0.00429 0.00000
21 3PX 0.00761 0.00000 0.00000 0.00000 -0.00028
22 3PY 0.00000 -0.00178 0.00428 -0.00051 0.00000
23 3PZ 0.00000 0.00339 -0.00088 0.00020 0.00000
24 3 H 1S 0.00000 -0.06511 -0.07442 0.00809 0.00000
25 2S 0.00000 -0.03700 -0.04506 0.00429 0.00000
26 3PX 0.00761 0.00000 0.00000 0.00000 -0.00028
27 3PY 0.00000 -0.00178 -0.00428 0.00051 0.00000
28 3PZ 0.00000 -0.00339 -0.00088 0.00020 0.00000
16 17 18 19 20
16 8D-1 0.00962
17 8D+2 0.00000 0.00154
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S -0.03064 -0.01045 0.00000 0.17906
20 2S -0.01742 -0.00523 0.00000 0.08978 0.04944
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00084 0.00067 0.00000 -0.00834 -0.00368
23 3PZ -0.00159 -0.00031 0.00000 0.00854 0.00377
24 3 H 1S 0.03064 -0.01045 0.00000 -0.01613 -0.02116
25 2S 0.01742 -0.00523 0.00000 -0.02116 -0.01361
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00084 -0.00067 0.00000 0.00300 0.00064
28 3PZ 0.00159 -0.00031 0.00000 -0.00162 -0.00201
21 22 23 24 25
21 3PX 0.00017
22 3PY 0.00000 0.00048
23 3PZ 0.00000 -0.00042 0.00051
24 3 H 1S 0.00000 -0.00300 -0.00162 0.17906
25 2S 0.00000 -0.00064 -0.00201 0.08978 0.04944
26 3PX 0.00017 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 -0.00034 0.00014 0.00834 0.00368
28 3PZ 0.00000 -0.00014 -0.00002 0.00854 0.00377
26 27 28
26 3PX 0.00017
27 3PY 0.00000 0.00048
28 3PZ 0.00000 0.00042 0.00051
Beta Density Matrix:
1 2 3 4 5
1 1 P 1S 1.08016
2 2S -0.30281 1.14544
3 3S 0.02613 -0.09930 0.23923
4 4S 0.04017 -0.15957 0.25180 0.31284
5 5PX 0.00000 0.00000 0.00000 0.00000 0.98870
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ -0.00324 0.01361 -0.02310 -0.06075 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.01800
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00821 -0.03529 0.05421 0.14430 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00190
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00865 -0.03588 0.06619 0.13858 0.00000
14 8D 0 -0.00034 0.00158 -0.00239 -0.00927 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00035
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00011 -0.00078 0.00062 0.00900 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000
20 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010
22 3PY -0.00083 0.00322 -0.00495 -0.00155 0.00000
23 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000
24 3 H 1S 0.00688 -0.02479 0.04554 -0.00902 0.00000
25 2S -0.00189 0.00876 -0.00780 -0.03667 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00010
27 3PY 0.00083 -0.00322 0.00495 0.00155 0.00000
28 3PZ 0.00104 -0.00413 0.00644 0.00509 0.00000
6 7 8 9 10
6 5PY 1.01824
7 5PZ 0.00000 1.02751
8 6PX 0.00000 0.00000 0.00033
9 6PY -0.04495 0.00000 0.00000 0.13456
10 6PZ 0.00000 -0.06557 0.00000 0.00000 0.17898
11 7PX 0.00000 0.00000 -0.00003 0.00000 0.00000
12 7PY -0.03825 0.00000 0.00000 0.07631 0.00000
13 7PZ 0.00000 -0.06977 0.00000 0.00000 0.14666
14 8D 0 0.00000 0.00581 0.00000 0.00000 -0.01348
15 8D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
16 8D-1 0.01608 0.00000 0.00000 -0.03595 0.00000
17 8D+2 0.00000 -0.00750 0.00000 0.00000 0.01613
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.05374 0.04712 0.00000 0.11446 -0.09959
20 2S -0.02988 0.02518 0.00000 0.06506 -0.05599
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00140 -0.00284 0.00000 -0.00313 0.00601
23 3PZ -0.00277 0.00075 0.00000 0.00596 -0.00190
24 3 H 1S 0.05374 0.04712 0.00000 -0.11446 -0.09959
25 2S 0.02988 0.02518 0.00000 -0.06506 -0.05599
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00140 0.00284 0.00000 -0.00313 -0.00601
28 3PZ 0.00277 0.00075 0.00000 -0.00596 -0.00190
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.04344
13 7PZ 0.00000 0.00000 0.12256
14 8D 0 0.00000 0.00000 -0.01090 0.00103
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.02044 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.01283 -0.00125 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.06511 -0.07442 0.00809 0.00000
20 2S 0.00000 0.03700 -0.04506 0.00429 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00000 -0.00178 0.00428 -0.00051 0.00000
23 3PZ 0.00000 0.00339 -0.00088 0.00020 0.00000
24 3 H 1S 0.00000 -0.06511 -0.07442 0.00809 0.00000
25 2S 0.00000 -0.03700 -0.04506 0.00429 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 -0.00178 -0.00428 0.00051 0.00000
28 3PZ 0.00000 -0.00339 -0.00088 0.00020 0.00000
16 17 18 19 20
16 8D-1 0.00962
17 8D+2 0.00000 0.00154
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S -0.03064 -0.01045 0.00000 0.17906
20 2S -0.01742 -0.00523 0.00000 0.08978 0.04944
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00084 0.00067 0.00000 -0.00834 -0.00368
23 3PZ -0.00159 -0.00031 0.00000 0.00854 0.00377
24 3 H 1S 0.03064 -0.01045 0.00000 -0.01613 -0.02116
25 2S 0.01742 -0.00523 0.00000 -0.02116 -0.01361
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00084 -0.00067 0.00000 0.00300 0.00064
28 3PZ 0.00159 -0.00031 0.00000 -0.00162 -0.00201
21 22 23 24 25
21 3PX 0.00000
22 3PY 0.00000 0.00048
23 3PZ 0.00000 -0.00042 0.00051
24 3 H 1S 0.00000 -0.00300 -0.00162 0.17906
25 2S 0.00000 -0.00064 -0.00201 0.08978 0.04944
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 -0.00034 0.00014 0.00834 0.00368
28 3PZ 0.00000 -0.00014 -0.00002 0.00854 0.00377
26 27 28
26 3PX 0.00000
27 3PY 0.00000 0.00048
28 3PZ 0.00000 0.00042 0.00051
Full Mulliken population analysis:
1 2 3 4 5
1 1 P 1S 2.16032
2 2S -0.16145 2.29088
3 3S -0.00200 -0.03520 0.47846
4 4S 0.00321 -0.09045 0.42832 0.62568
5 5PX 0.00000 0.00000 0.00000 0.00000 2.03324
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 -0.02891
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.01266
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00005 -0.00168 0.02197 -0.00606 0.00000
20 2S -0.00006 0.00213 -0.00709 -0.04696 0.00000
21 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003
22 3PY 0.00000 -0.00023 0.00189 0.00041 0.00000
23 3PZ 0.00001 -0.00028 0.00239 0.00130 0.00000
24 3 H 1S 0.00005 -0.00168 0.02197 -0.00606 0.00000
25 2S -0.00006 0.00213 -0.00709 -0.04696 0.00000
26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00003
27 3PY 0.00000 -0.00023 0.00189 0.00041 0.00000
28 3PZ 0.00001 -0.00028 0.00239 0.00130 0.00000
6 7 8 9 10
6 5PY 2.03648
7 5PZ 0.00000 2.05501
8 6PX 0.00000 0.00000 0.29229
9 6PY -0.02836 0.00000 0.00000 0.26912
10 6PZ 0.00000 -0.04137 0.00000 0.00000 0.35795
11 7PX 0.00000 0.00000 0.20247 0.00000 0.00000
12 7PY -0.00682 0.00000 0.00000 0.09785 0.00000
13 7PZ 0.00000 -0.01243 0.00000 0.00000 0.18807
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S -0.00260 -0.00222 0.00000 0.05760 0.04875
20 2S -0.00160 -0.00131 0.00000 0.02909 0.02435
21 3PX 0.00000 0.00000 0.00095 0.00000 0.00000
22 3PY -0.00008 -0.00020 0.00000 0.00079 0.00305
23 3PZ -0.00020 -0.00004 0.00000 0.00302 0.00042
24 3 H 1S -0.00260 -0.00222 0.00000 0.05760 0.04875
25 2S -0.00160 -0.00131 0.00000 0.02909 0.02435
26 3PX 0.00000 0.00000 0.00095 0.00000 0.00000
27 3PY -0.00008 -0.00020 0.00000 0.00079 0.00305
28 3PZ -0.00020 -0.00004 0.00000 0.00302 0.00042
11 12 13 14 15
11 7PX 0.34211
12 7PY 0.00000 0.08688
13 7PZ 0.00000 0.00000 0.24512
14 8D 0 0.00000 0.00000 0.00000 0.00206
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00046
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.00000 0.04709 0.05235 0.00153 0.00000
20 2S 0.00000 0.03226 0.03821 0.00031 0.00000
21 3PX 0.00146 0.00000 0.00000 0.00000 0.00006
22 3PY 0.00000 -0.00016 0.00121 0.00024 0.00000
23 3PZ 0.00000 0.00096 -0.00009 -0.00006 0.00000
24 3 H 1S 0.00000 0.04709 0.05235 0.00153 0.00000
25 2S 0.00000 0.03226 0.03821 0.00031 0.00000
26 3PX 0.00146 0.00000 0.00000 0.00000 0.00006
27 3PY 0.00000 -0.00016 0.00121 0.00024 0.00000
28 3PZ 0.00000 0.00096 -0.00009 -0.00006 0.00000
16 17 18 19 20
16 8D-1 0.01924
17 8D+2 0.00000 0.00308
18 8D-2 0.00000 0.00000 0.00000
19 2 H 1S 0.02187 0.00383 0.00000 0.35812
20 2S 0.00470 0.00073 0.00000 0.12297 0.09889
21 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
22 3PY 0.00031 -0.00002 0.00000 0.00000 0.00000
23 3PZ 0.00054 0.00012 0.00000 0.00000 0.00000
24 3 H 1S 0.02187 0.00383 0.00000 -0.00081 -0.00673
25 2S 0.00470 0.00073 0.00000 -0.00673 -0.01094
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00031 -0.00002 0.00000 0.00019 0.00015
28 3PZ 0.00054 0.00012 0.00000 0.00000 0.00000
21 22 23 24 25
21 3PX 0.00017
22 3PY 0.00000 0.00097
23 3PZ 0.00000 0.00000 0.00102
24 3 H 1S 0.00000 0.00019 0.00000 0.35812
25 2S 0.00000 0.00015 0.00000 0.12297 0.09889
26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
27 3PY 0.00000 0.00003 0.00000 0.00000 0.00000
28 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28
26 3PX 0.00017
27 3PY 0.00000 0.00097
28 3PZ 0.00000 0.00000 0.00102
Gross orbital populations:
Total Alpha Beta Spin
1 1 P 1S 2.00007 1.00004 1.00004 0.00000
2 2S 2.00366 1.00183 1.00183 0.00000
3 3S 0.90789 0.45394 0.45394 0.00000
4 4S 0.86412 0.43206 0.43206 0.00000
5 5PX 1.99162 0.99741 0.99421 0.00321
6 5PY 1.99235 0.99618 0.99618 0.00000
7 5PZ 1.99367 0.99683 0.99683 0.00000
8 6PX 0.46775 0.46177 0.00598 0.45578
9 6PY 0.51961 0.25980 0.25980 0.00000
10 6PZ 0.65779 0.32890 0.32890 0.00000
11 7PX 0.53483 0.53502 -0.00019 0.53521
12 7PY 0.33820 0.16910 0.16910 0.00000
13 7PZ 0.60413 0.30206 0.30206 0.00000
14 8D 0 0.00610 0.00305 0.00305 0.00000
15 8D+1 0.00058 0.00058 0.00000 0.00058
16 8D-1 0.07409 0.03704 0.03704 0.00000
17 8D+2 0.01240 0.00620 0.00620 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 2 H 1S 0.71622 0.35811 0.35811 0.00000
20 2S 0.27908 0.13954 0.13954 0.00000
21 3PX 0.00261 0.00261 0.00000 0.00261
22 3PY 0.00855 0.00427 0.00427 0.00000
23 3PZ 0.00911 0.00455 0.00455 0.00000
24 3 H 1S 0.71622 0.35811 0.35811 0.00000
25 2S 0.27908 0.13954 0.13954 0.00000
26 3PX 0.00261 0.00261 0.00000 0.00261
27 3PY 0.00855 0.00427 0.00427 0.00000
28 3PZ 0.00911 0.00455 0.00455 0.00000
Condensed to atoms (all electrons):
1 2 3
1 P 14.298911 0.334972 0.334972
2 H 0.334972 0.705097 -0.024496
3 H 0.334972 -0.024496 0.705097
Atomic-Atomic Spin Densities.
1 2 3
1 P 0.989900 0.002440 0.002440
2 H 0.002440 0.000169 0.000001
3 H 0.002440 0.000001 0.000169
Mulliken charges and spin densities:
1 2
1 P 0.031146 0.994780
2 H -0.015573 0.002610
3 H -0.015573 0.002610
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 P 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 46.9777
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.7204 Tot= 0.7204
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -14.9587 YY= -14.1168 ZZ= -15.6701
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0435 YY= 0.7984 ZZ= -0.7549
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.2591 XYY= 0.0000
XXY= 0.0000 XXZ= -0.3934 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.0592 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -21.3415 YYYY= -30.4806 ZZZZ= -33.1434 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.8341 XXZZ= -9.2695 YYZZ= -9.8853
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.138424588818D+01 E-N=-8.371701758399D+02 KE= 3.418022874700D+02
Symmetry A1 KE= 2.793798623968D+02
Symmetry A2 KE= 1.136743577344D-34
Symmetry B1 KE= 3.085913571752D+01
Symmetry B2 KE= 3.156328935577D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -79.961959 106.214427
2 (A1)--O -7.503524 15.862815
3 (B2)--O -5.407525 14.771827
4 (A1)--O -5.394172 14.780631
5 (B1)--O -5.393031 14.771285
6 (A1)--O -0.851488 1.500112
7 (B2)--O -0.523244 1.009818
8 (A1)--O -0.432575 1.331946
9 (B1)--O -0.364518 1.316565
10 (B2)--V 0.164223 0.787964
11 (A1)--V 0.173342 0.842627
12 (B2)--V 0.452023 1.065752
13 (A1)--V 0.472149 1.071268
14 (A1)--V 0.578380 2.214506
15 (B1)--V 0.581449 2.309581
16 (A1)--V 0.623766 1.274326
17 (A2)--V 0.630428 1.277160
18 (B1)--V 0.631176 1.306437
19 (B2)--V 0.716314 2.345632
20 (A1)--V 0.762072 2.514832
21 (A1)--V 0.986762 1.760429
22 (B2)--V 1.156040 2.012938
23 (B2)--V 1.597964 1.990677
24 (A2)--V 1.627589 2.030853
25 (B1)--V 1.722704 2.139207
26 (A1)--V 1.813731 2.250927
27 (A1)--V 2.259396 3.436326
28 (B2)--V 2.286702 3.312300
Total kinetic energy from orbitals= 3.431188528131D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 P(31) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 2.523917 -1.261984 -1.261933
2 Atom 0.005477 -0.001119 -0.004358
3 Atom 0.005477 -0.001119 -0.004358
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.027105
3 Atom 0.000000 0.000000 0.027105
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.2620 -272.820 -97.349 -91.003 0.0000 1.0000 0.0000
1 P(31) Bbb -1.2619 -272.810 -97.345 -90.999 0.0000 0.0000 1.0000
Bcc 2.5239 545.630 194.694 182.003 1.0000 0.0000 0.0000
Baa -0.0299 -15.949 -5.691 -5.320 0.0000 0.6857 0.7279
2 H(1) Bbb 0.0055 2.922 1.043 0.975 1.0000 0.0000 0.0000
Bcc 0.0244 13.026 4.648 4.345 0.0000 0.7279 -0.6857
Baa -0.0299 -15.949 -5.691 -5.320 0.0000 -0.6857 0.7279
3 H(1) Bbb 0.0055 2.922 1.043 0.975 1.0000 0.0000 0.0000
Bcc 0.0244 13.026 4.648 4.345 0.0000 0.7279 0.6857
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:04:44 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\H2P1(2)\LOOS\26-Mar-2019
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\P\X,1,1.\H,1,1.4269
2167,2,45.79311753\H,1,1.42692167,2,45.79311753,3,180.,0\\Version=ES64
L-G09RevD.01\State=2-B1\HF=-341.8674852\MP2=-341.979992\MP3=-342.00156
87\PUHF=-341.8674852\PMP2-0=-341.979992\MP4SDQ=-342.005083\CCSD=-342.0
056575\CCSD(T)=-342.0085528\RMSD=8.314e-09\PG=C02V [C2(P1),SGV(H2)]\\@
It is also a good rule not to put too much confidence in
experimental results until they have been confirmed by
Theory.
-- Sir Arthur Eddington
Job cpu time: 0 days 0 hours 0 minutes 6.9 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:04:44 2019.
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