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srDFT_G2/G09/Large_core/Molecules/vtz/HCO.out
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2019-03-28 15:06:14 +01:00

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Entering Gaussian System, Link 0=g09
Input=HCO.inp
Output=HCO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192802.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192803.
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
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=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 Wed Mar 27 03:39:29 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
C
O 1 CO
H 1 CH 2 HCO
Variables:
CO 1.17621
CH 1.1286
HCO 124.03532
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 12 16 1
AtmWgt= 12.0000000 15.9949146 1.0078250
NucSpn= 0 0 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460
AtZNuc= 6.0000000 8.0000000 1.0000000
Leave Link 101 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 8 0 0.000000 0.000000 1.176211
3 1 0 0.935259 0.000000 -0.631679
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 O 1.176211 0.000000
3 H 1.128595 2.035479 0.000000
Stoichiometry CHO(2)
Framework group CS[SG(CHO)]
Deg. of freedom 3
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.062351 0.585200 0.000000
2 8 0 0.062351 -0.591010 0.000000
3 1 0 -0.872908 1.216880 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252
Leave Link 202 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 60 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 0.000000000000
0.8236000000D+04 0.5419783203D-03
0.1235000000D+04 0.4192873817D-02
0.2808000000D+03 0.2152216205D-01
0.7927000000D+02 0.8353432195D-01
0.2559000000D+02 0.2395828457D+00
0.8997000000D+01 0.4428528419D+00
0.3319000000D+01 0.3517995618D+00
Atom C1 Shell 2 S 6 bf 2 - 2 0.117825528522 1.105868501355 0.000000000000
0.2808000000D+03 -0.5949224937D-04
0.7927000000D+02 -0.1148158310D-02
0.2559000000D+02 -0.1001913745D-01
0.8997000000D+01 -0.6121949230D-01
0.3319000000D+01 -0.1732698541D+00
0.3643000000D+00 0.1072915192D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.117825528522 1.105868501355 0.000000000000
0.9059000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.117825528522 1.105868501355 0.000000000000
0.1285000000D+00 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.117825528522 1.105868501355 0.000000000000
0.1871000000D+02 0.3942638716D-01
0.4133000000D+01 0.2440889849D+00
0.1200000000D+01 0.8154920089D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.117825528522 1.105868501355 0.000000000000
0.3827000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.117825528522 1.105868501355 0.000000000000
0.1209000000D+00 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.117825528522 1.105868501355 0.000000000000
0.1097000000D+01 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.117825528522 1.105868501355 0.000000000000
0.3180000000D+00 0.1000000000D+01
Atom C1 Shell 10 F 1 bf 24 - 30 0.117825528522 1.105868501355 0.000000000000
0.7610000000D+00 0.1000000000D+01
Atom O2 Shell 11 S 7 bf 31 - 31 0.117825528522 -1.116847539523 0.000000000000
0.1533000000D+05 0.5198089434D-03
0.2299000000D+04 0.4020256215D-02
0.5224000000D+03 0.2071282673D-01
0.1473000000D+03 0.8101055358D-01
0.4755000000D+02 0.2359629851D+00
0.1676000000D+02 0.4426534455D+00
0.6207000000D+01 0.3570644227D+00
Atom O2 Shell 12 S 6 bf 32 - 32 0.117825528522 -1.116847539523 0.000000000000
0.5224000000D+03 -0.4421150084D-04
0.1473000000D+03 -0.1225910413D-02
0.4755000000D+02 -0.1055177248D-01
0.1676000000D+02 -0.6744526326D-01
0.6207000000D+01 -0.1711986073D+00
0.6882000000D+00 0.1073298561D+01
Atom O2 Shell 13 S 1 bf 33 - 33 0.117825528522 -1.116847539523 0.000000000000
0.1752000000D+01 0.1000000000D+01
Atom O2 Shell 14 S 1 bf 34 - 34 0.117825528522 -1.116847539523 0.000000000000
0.2384000000D+00 0.1000000000D+01
Atom O2 Shell 15 P 3 bf 35 - 37 0.117825528522 -1.116847539523 0.000000000000
0.3446000000D+02 0.4116348957D-01
0.7749000000D+01 0.2577628359D+00
0.2280000000D+01 0.8024192744D+00
Atom O2 Shell 16 P 1 bf 38 - 40 0.117825528522 -1.116847539523 0.000000000000
0.7156000000D+00 0.1000000000D+01
Atom O2 Shell 17 P 1 bf 41 - 43 0.117825528522 -1.116847539523 0.000000000000
0.2140000000D+00 0.1000000000D+01
Atom O2 Shell 18 D 1 bf 44 - 48 0.117825528522 -1.116847539523 0.000000000000
0.2314000000D+01 0.1000000000D+01
Atom O2 Shell 19 D 1 bf 49 - 53 0.117825528522 -1.116847539523 0.000000000000
0.6450000000D+00 0.1000000000D+01
Atom O2 Shell 20 F 1 bf 54 - 60 0.117825528522 -1.116847539523 0.000000000000
0.1428000000D+01 0.1000000000D+01
Atom H3 Shell 21 S 3 bf 61 - 61 -1.649557399306 2.299569308049 0.000000000000
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 22 S 1 bf 62 - 62 -1.649557399306 2.299569308049 0.000000000000
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 23 S 1 bf 63 - 63 -1.649557399306 2.299569308049 0.000000000000
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 24 P 1 bf 64 - 66 -1.649557399306 2.299569308049 0.000000000000
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 25 P 1 bf 67 - 69 -1.649557399306 2.299569308049 0.000000000000
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 26 D 1 bf 70 - 74 -1.649557399306 2.299569308049 0.000000000000
0.1057000000D+01 0.1000000000D+01
There are 59 symmetry adapted cartesian basis functions of A' symmetry.
There are 26 symmetry adapted cartesian basis functions of A" symmetry.
There are 50 symmetry adapted basis functions of A' symmetry.
There are 24 symmetry adapted basis functions of A" symmetry.
74 basis functions, 121 primitive gaussians, 85 cartesian basis functions
8 alpha electrons 7 beta electrons
nuclear repulsion energy 26.4883024281 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 03:39:29 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.
NBasis= 74 RedAO= T EigKep= 3.74D-03 NBF= 50 24
NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24
Leave Link 302 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 03:39:29 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+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= -113.299232878099
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A')
Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A")
(A') (A") (A') (A") (A') (A") (A') (A') (A') (A')
(A") (A') (A") (A') (A') (A") (A') (A') (A') (A")
(A') (A") (A') (A') (A") (A") (A') (A") (A') (A')
(A') (A") (A') (A') (A") (A") (A') (A') (A") (A')
(A') (A') (A") (A') (A") (A') (A') (A") (A') (A")
(A') (A") (A') (A') (A') (A')
The electronic state of the initial guess is 2-A'.
Leave Link 401 at Wed Mar 27 03:39:29 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=5941853.
IVT= 41381 IEndB= 41381 NGot= 33554432 MDV= 29583140
LenX= 29583140 LenY= 29575474
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= 2775 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -113.232948823306
DIIS: error= 3.98D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -113.232948823306 IErMin= 1 ErrMin= 3.98D-02
ErrMax= 3.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-01 BMatP= 1.72D-01
IDIUse=3 WtCom= 6.02D-01 WtEn= 3.98D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.250 Goal= None Shift= 0.000
GapD= 0.250 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.78D-03 MaxDP=6.87D-02 OVMax= 8.36D-02
Cycle 2 Pass 1 IDiag 1:
E= -113.258215694139 Delta-E= -0.025266870833 Rises=F Damp=T
DIIS: error= 2.00D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -113.258215694139 IErMin= 2 ErrMin= 2.00D-02
ErrMax= 2.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-02 BMatP= 1.72D-01
IDIUse=3 WtCom= 8.00D-01 WtEn= 2.00D-01
Coeff-Com: -0.631D+00 0.163D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.505D+00 0.150D+01
Gap= 0.212 Goal= None Shift= 0.000
RMSDP=2.91D-03 MaxDP=1.17D-01 DE=-2.53D-02 OVMax= 8.03D-02
Cycle 3 Pass 1 IDiag 1:
E= -113.280146795916 Delta-E= -0.021931101778 Rises=F Damp=F
DIIS: error= 1.05D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -113.280146795916 IErMin= 3 ErrMin= 1.05D-02
ErrMax= 1.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-03 BMatP= 3.93D-02
IDIUse=3 WtCom= 8.95D-01 WtEn= 1.05D-01
Coeff-Com: -0.387D+00 0.726D+00 0.662D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.347D+00 0.649D+00 0.697D+00
Gap= 0.212 Goal= None Shift= 0.000
RMSDP=1.48D-03 MaxDP=3.97D-02 DE=-2.19D-02 OVMax= 4.01D-02
Cycle 4 Pass 1 IDiag 1:
E= -113.286115850764 Delta-E= -0.005969054848 Rises=F Damp=F
DIIS: error= 1.16D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -113.286115850764 IErMin= 4 ErrMin= 1.16D-03
ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-04 BMatP= 8.79D-03
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.16D-02
Coeff-Com: -0.684D-01 0.119D+00 0.148D+00 0.802D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.676D-01 0.118D+00 0.146D+00 0.804D+00
Gap= 0.213 Goal= None Shift= 0.000
RMSDP=4.07D-04 MaxDP=1.52D-02 DE=-5.97D-03 OVMax= 1.12D-02
Cycle 5 Pass 1 IDiag 1:
E= -113.286461212796 Delta-E= -0.000345362032 Rises=F Damp=F
DIIS: error= 1.17D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -113.286461212796 IErMin= 4 ErrMin= 1.16D-03
ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-05 BMatP= 1.53D-04
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
Coeff-Com: 0.419D-01-0.735D-01-0.160D+00 0.244D-01 0.117D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.414D-01-0.726D-01-0.158D+00 0.242D-01 0.117D+01
Gap= 0.213 Goal= None Shift= 0.000
RMSDP=2.11D-04 MaxDP=9.81D-03 DE=-3.45D-04 OVMax= 6.28D-03
Cycle 6 Pass 1 IDiag 1:
E= -113.286623949884 Delta-E= -0.000162737089 Rises=F Damp=F
DIIS: error= 5.17D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -113.286623949884 IErMin= 6 ErrMin= 5.17D-04
ErrMax= 5.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 8.18D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.17D-03
Coeff-Com: 0.657D-02-0.108D-01-0.368D-01 0.529D-01-0.939D-01 0.108D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.653D-02-0.108D-01-0.366D-01 0.526D-01-0.934D-01 0.108D+01
Gap= 0.214 Goal= None Shift= 0.000
RMSDP=7.45D-05 MaxDP=1.19D-03 DE=-1.63D-04 OVMax= 1.84D-03
Cycle 7 Pass 1 IDiag 1:
E= -113.286668563184 Delta-E= -0.000044613300 Rises=F Damp=F
DIIS: error= 3.78D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -113.286668563184 IErMin= 7 ErrMin= 3.78D-04
ErrMax= 3.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-06 BMatP= 1.32D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.78D-03
Coeff-Com: 0.374D-02-0.627D-02-0.147D-01 0.184D-01-0.656D-01-0.497D+00
Coeff-Com: 0.156D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.373D-02-0.624D-02-0.146D-01 0.183D-01-0.653D-01-0.495D+00
Coeff: 0.156D+01
Gap= 0.214 Goal= None Shift= 0.000
RMSDP=8.19D-05 MaxDP=2.94D-03 DE=-4.46D-05 OVMax= 2.29D-03
Cycle 8 Pass 1 IDiag 1:
E= -113.286695547006 Delta-E= -0.000026983821 Rises=F Damp=F
DIIS: error= 1.68D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -113.286695547006 IErMin= 8 ErrMin= 1.68D-04
ErrMax= 1.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-07 BMatP= 5.30D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.68D-03
Coeff-Com: 0.326D-02-0.589D-02-0.707D-02-0.154D-01 0.148D+00 0.326D-01
Coeff-Com: -0.112D+01 0.197D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.326D-02-0.588D-02-0.706D-02-0.154D-01 0.148D+00 0.326D-01
Coeff: -0.112D+01 0.196D+01
Gap= 0.215 Goal= None Shift= 0.000
RMSDP=4.63D-05 MaxDP=9.35D-04 DE=-2.70D-05 OVMax= 1.86D-03
Cycle 9 Pass 1 IDiag 1:
E= -113.286702397556 Delta-E= -0.000006850551 Rises=F Damp=F
DIIS: error= 3.02D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -113.286702397556 IErMin= 9 ErrMin= 3.02D-05
ErrMax= 3.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-08 BMatP= 7.02D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.136D-02 0.231D-02 0.437D-02 0.553D-02-0.241D-01 0.892D-01
Coeff-Com: 0.127D-01-0.478D+00 0.139D+01
Coeff: -0.136D-02 0.231D-02 0.437D-02 0.553D-02-0.241D-01 0.892D-01
Coeff: 0.127D-01-0.478D+00 0.139D+01
Gap= 0.215 Goal= None Shift= 0.000
RMSDP=1.62D-05 MaxDP=6.15D-04 DE=-6.85D-06 OVMax= 4.25D-04
Cycle 10 Pass 1 IDiag 1:
E= -113.286702628935 Delta-E= -0.000000231379 Rises=F Damp=F
DIIS: error= 5.80D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -113.286702628935 IErMin=10 ErrMin= 5.80D-06
ErrMax= 5.80D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-09 BMatP= 3.70D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.144D-05 0.159D-04-0.372D-03-0.143D-02-0.929D-02-0.382D-02
Coeff-Com: 0.104D+00-0.159D+00-0.416D-01 0.111D+01
Coeff: 0.144D-05 0.159D-04-0.372D-03-0.143D-02-0.929D-02-0.382D-02
Coeff: 0.104D+00-0.159D+00-0.416D-01 0.111D+01
Gap= 0.215 Goal= None Shift= 0.000
RMSDP=3.81D-06 MaxDP=1.58D-04 DE=-2.31D-07 OVMax= 7.68D-05
Cycle 11 Pass 1 IDiag 1:
E= -113.286702634956 Delta-E= -0.000000006021 Rises=F Damp=F
DIIS: error= 2.42D-06 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -113.286702634956 IErMin=11 ErrMin= 2.42D-06
ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-10 BMatP= 2.61D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.398D-04 0.696D-04 0.305D-03 0.142D-03 0.502D-03-0.297D-02
Coeff-Com: -0.115D-01 0.396D-01-0.510D-01-0.261D+00 0.129D+01
Coeff: -0.398D-04 0.696D-04 0.305D-03 0.142D-03 0.502D-03-0.297D-02
Coeff: -0.115D-01 0.396D-01-0.510D-01-0.261D+00 0.129D+01
Gap= 0.215 Goal= None Shift= 0.000
RMSDP=4.50D-07 MaxDP=1.24D-05 DE=-6.02D-09 OVMax= 1.07D-05
Cycle 12 Pass 1 IDiag 1:
E= -113.286702635403 Delta-E= -0.000000000447 Rises=F Damp=F
DIIS: error= 4.24D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -113.286702635403 IErMin=12 ErrMin= 4.24D-07
ErrMax= 4.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-11 BMatP= 3.34D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.158D-04 0.272D-04 0.581D-04-0.472D-05-0.972D-05 0.201D-03
Coeff-Com: -0.104D-02-0.707D-03 0.115D-01-0.304D-01-0.995D-01 0.112D+01
Coeff: -0.158D-04 0.272D-04 0.581D-04-0.472D-05-0.972D-05 0.201D-03
Coeff: -0.104D-02-0.707D-03 0.115D-01-0.304D-01-0.995D-01 0.112D+01
Gap= 0.215 Goal= None Shift= 0.000
RMSDP=1.09D-07 MaxDP=4.54D-06 DE=-4.47D-10 OVMax= 2.07D-06
Cycle 13 Pass 1 IDiag 1:
E= -113.286702635419 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 1.19D-07 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -113.286702635419 IErMin=13 ErrMin= 1.19D-07
ErrMax= 1.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-12 BMatP= 1.08D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.450D-06 0.917D-06-0.103D-04-0.211D-04-0.554D-04 0.108D-03
Coeff-Com: 0.124D-02-0.246D-02 0.275D-02 0.137D-01-0.616D-01-0.113D+00
Coeff-Com: 0.116D+01
Coeff: -0.450D-06 0.917D-06-0.103D-04-0.211D-04-0.554D-04 0.108D-03
Coeff: 0.124D-02-0.246D-02 0.275D-02 0.137D-01-0.616D-01-0.113D+00
Coeff: 0.116D+01
Gap= 0.215 Goal= None Shift= 0.000
RMSDP=5.25D-08 MaxDP=1.80D-06 DE=-1.52D-11 OVMax= 1.34D-06
Cycle 14 Pass 1 IDiag 1:
E= -113.286702635424 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 1.80D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=14 EnMin= -113.286702635424 IErMin=14 ErrMin= 1.80D-08
ErrMax= 1.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-14 BMatP= 1.39D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.229D-06-0.484D-06 0.280D-05 0.121D-05 0.119D-04-0.868D-04
Coeff-Com: -0.171D-03 0.571D-03-0.100D-02-0.167D-02 0.175D-01-0.257D-01
Coeff-Com: -0.249D+00 0.126D+01
Coeff: 0.229D-06-0.484D-06 0.280D-05 0.121D-05 0.119D-04-0.868D-04
Coeff: -0.171D-03 0.571D-03-0.100D-02-0.167D-02 0.175D-01-0.257D-01
Coeff: -0.249D+00 0.126D+01
Gap= 0.215 Goal= None Shift= 0.000
RMSDP=3.67D-09 MaxDP=1.20D-07 DE=-5.57D-12 OVMax= 9.78D-08
SCF Done: E(ROHF) = -113.286702635 A.U. after 14 cycles
NFock= 14 Conv=0.37D-08 -V/T= 2.0016
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.131062461223D+02 PE=-3.201252841179D+02 EE= 6.724403293214D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 03:39:31 2019, MaxMem= 33554432 cpu: 0.8
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 1.03D-01 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.99D-04
Largest core mixing into a valence orbital is 2.77D-05
Largest valence mixing into a core orbital is 2.15D-04
Largest core mixing into a valence orbital is 3.11D-05
Range of M.O.s used for correlation: 3 74
NBasis= 74 NAE= 8 NBE= 7 NFC= 2 NFV= 0
NROrb= 72 NOA= 6 NOB= 5 NVA= 66 NVB= 67
Singles contribution to E2= -0.3256535094D-02
Leave Link 801 at Wed Mar 27 03:39:31 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 6 LenV= 33224870
LASXX= 532743 LTotXX= 532743 LenRXX= 532743
LTotAB= 562680 MaxLAS= 1578960 LenRXY= 1578960
NonZer= 1660608 LenScr= 2949120 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 5060823
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 6.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 5 LenV= 33224870
LASXX= 447341 LTotXX= 447341 LenRXX= 1315800
LTotAB= 395080 MaxLAS= 1315800 LenRXY= 395080
NonZer= 1383840 LenScr= 2621440 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 4332320
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1324163636D-01 E2= -0.4846380242D-01
alpha-beta T2 = 0.7811725560D-01 E2= -0.2771126247D+00
beta-beta T2 = 0.1476958235D-01 E2= -0.4613336588D-01
ANorm= 0.1052722973D+01
E2 = -0.3749663281D+00 EUMP2 = -0.11366166896356D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.11328670264D+03 E(PMP2)= -0.11366166896D+03
Leave Link 804 at Wed Mar 27 03:39:34 2019, MaxMem= 33554432 cpu: 2.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5893064.
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= 2775 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= 86
NAB= 30 NAA= 15 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
MP4(R+Q)= 0.52765768D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 7.6267520D-02 conv= 1.00D-05.
RLE energy= -0.3672123948
E3= 0.25516727D-02 EROMP3= -0.11365911729D+03
E4(SDQ)= -0.95932928D-02 ROMP4(SDQ)= -0.11366871058D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.36704547 E(Corr)= -113.65374811
NORM(A)= 0.10498077D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 4.0077028D-01 conv= 1.00D-05.
RLE energy= -0.3665522656
DE(Corr)= -0.36396147 E(CORR)= -113.65066411 Delta= 3.08D-03
NORM(A)= 0.10496065D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.1083363D-01 conv= 1.00D-05.
RLE energy= -0.3720273812
DE(Corr)= -0.36726567 E(CORR)= -113.65396830 Delta=-3.30D-03
NORM(A)= 0.10525160D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.3202837D-01 conv= 1.00D-05.
RLE energy= -0.3835743536
DE(Corr)= -0.37030178 E(CORR)= -113.65700441 Delta=-3.04D-03
NORM(A)= 0.10701490D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.4032169D-01 conv= 1.00D-05.
RLE energy= -0.3798634138
DE(Corr)= -0.38513616 E(CORR)= -113.67183880 Delta=-1.48D-02
NORM(A)= 0.10633373D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.1300123D-02 conv= 1.00D-05.
RLE energy= -0.3800796582
DE(Corr)= -0.37966421 E(CORR)= -113.66636685 Delta= 5.47D-03
NORM(A)= 0.10643089D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.7565190D-03 conv= 1.00D-05.
RLE energy= -0.3800473118
DE(Corr)= -0.38006159 E(CORR)= -113.66676422 Delta=-3.97D-04
NORM(A)= 0.10644428D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.1186387D-03 conv= 1.00D-05.
RLE energy= -0.3800714637
DE(Corr)= -0.38008242 E(CORR)= -113.66678505 Delta=-2.08D-05
NORM(A)= 0.10644504D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 9.3459217D-04 conv= 1.00D-05.
RLE energy= -0.3800700846
DE(Corr)= -0.38006036 E(CORR)= -113.66676300 Delta= 2.21D-05
NORM(A)= 0.10644637D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.3991315D-04 conv= 1.00D-05.
RLE energy= -0.3800666991
DE(Corr)= -0.38006942 E(CORR)= -113.66677206 Delta=-9.06D-06
NORM(A)= 0.10644574D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.5041818D-04 conv= 1.00D-05.
RLE energy= -0.3800688582
DE(Corr)= -0.38006774 E(CORR)= -113.66677037 Delta= 1.68D-06
NORM(A)= 0.10644599D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 6.2301400D-05 conv= 1.00D-05.
RLE energy= -0.3800692509
DE(Corr)= -0.38006901 E(CORR)= -113.66677165 Delta=-1.28D-06
NORM(A)= 0.10644606D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.8998406D-05 conv= 1.00D-05.
RLE energy= -0.3800692840
DE(Corr)= -0.38006910 E(CORR)= -113.66677173 Delta=-8.25D-08
NORM(A)= 0.10644618D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.7817901D-05 conv= 1.00D-05.
RLE energy= -0.3800695611
DE(Corr)= -0.38006948 E(CORR)= -113.66677212 Delta=-3.87D-07
NORM(A)= 0.10644624D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 8.6850652D-06 conv= 1.00D-05.
RLE energy= -0.3800695248
DE(Corr)= -0.38006948 E(CORR)= -113.66677212 Delta= 4.18D-09
NORM(A)= 0.10644626D+01
CI/CC converged in 15 iterations to DelEn= 4.18D-09 Conv= 1.00D-07 ErrA1= 8.69D-06 Conv= 1.00D-05
Largest amplitude= 9.19D-02
Time for triples= 34.84 seconds.
T4(CCSD)= -0.18970770D-01
T5(CCSD)= 0.17023834D-02
CCSD(T)= -0.11368404050D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 03:43:09 2019, MaxMem= 33554432 cpu: 48.3
(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') (A') (A') (A') (A') (A") (A') (A')
Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
(A') (A") (A') (A") (A') (A") (A') (A') (A') (A')
(A") (A') (A") (A') (A') (A") (A') (A') (A') (A")
(A') (A") (A') (A') (A") (A") (A') (A") (A') (A')
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
(A') (A') (A") (A') (A") (A') (A') (A") (A') (A")
(A') (A") (A') (A') (A') (A')
The electronic state is 2-A'.
Alpha occ. eigenvalues -- -20.61403 -11.35785 -1.45737 -0.85446 -0.70645
Alpha occ. eigenvalues -- -0.64360 -0.57968 -0.37995
Alpha virt. eigenvalues -- 0.11331 0.15967 0.27057 0.40378 0.44305
Alpha virt. eigenvalues -- 0.46618 0.56957 0.68011 0.73313 0.74975
Alpha virt. eigenvalues -- 0.80376 0.84710 0.87692 0.98384 1.08557
Alpha virt. eigenvalues -- 1.19330 1.25851 1.33260 1.56849 1.63905
Alpha virt. eigenvalues -- 1.85759 1.86348 2.18049 2.20021 2.27874
Alpha virt. eigenvalues -- 2.32173 2.43881 2.54314 2.78265 2.87501
Alpha virt. eigenvalues -- 2.97145 3.00240 3.14650 3.20524 3.23669
Alpha virt. eigenvalues -- 3.29811 3.44173 3.50780 3.52091 3.60253
Alpha virt. eigenvalues -- 3.70488 3.88478 4.08006 4.09922 4.17916
Alpha virt. eigenvalues -- 4.50507 4.62443 4.77112 4.90227 5.03685
Alpha virt. eigenvalues -- 5.13722 5.54193 5.59422 5.60146 6.02244
Alpha virt. eigenvalues -- 6.11073 6.59790 6.64396 6.79898 6.80165
Alpha virt. eigenvalues -- 6.98916 7.26766 7.34573 7.50146 9.41824
Alpha virt. eigenvalues -- 12.73457
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.61403 -11.35785 -1.45737 -0.85446 -0.70645
1 1 C 1S 0.00009 0.97892 -0.10426 -0.14182 -0.01344
2 2S 0.00111 -0.00845 0.22343 0.36191 0.02514
3 3S 0.00015 0.04078 0.05101 0.08587 0.01117
4 4S -0.00100 0.00226 0.05205 0.12584 -0.07812
5 5PX -0.00007 -0.00075 -0.00288 -0.08588 0.10766
6 5PY -0.00033 -0.00078 -0.10960 0.04249 -0.18320
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00061 0.00030 -0.02429 -0.10785 0.12264
9 6PY -0.00208 -0.00055 -0.09261 0.06035 -0.18686
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00025 -0.00048 -0.00476 -0.03301 0.03804
12 7PY 0.00037 0.00026 -0.00709 0.04165 -0.01329
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 -0.00021 -0.00062 -0.01196 -0.00787 -0.00308
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 -0.00039 -0.00057 -0.01817 0.00083 -0.01630
18 8D-2 0.00002 -0.00023 -0.00144 -0.00618 0.00048
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O O O V V
Eigenvalues -- -0.64360 -0.57968 -0.37995 0.11331 0.15967
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V V V V V
Eigenvalues -- 0.27057 0.40378 0.44305 0.46618 0.56957
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62 2S -0.25237 0.74446 0.00000 -2.33872 -0.66021
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V V V V V
Eigenvalues -- 0.68011 0.73313 0.74975 0.80376 0.84710
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12 7PY 0.94990 0.00000 -0.90917 0.47305 0.00000
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V V V V V
Eigenvalues -- 0.87692 0.98384 1.08557 1.19330 1.25851
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60 10F-3 0.00378 0.00000 0.00536 0.00000 -0.01529
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62 2S -0.10690 0.00000 2.26326 0.00000 0.62704
63 3S -0.98576 0.00000 0.58852 0.00000 -0.29129
64 4PX 0.01138 0.00000 0.08469 0.00000 0.02294
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68 5PY -0.18466 0.00000 -1.03069 0.00000 1.15723
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70 6D 0 0.01073 0.00000 -0.02351 0.00000 0.00017
71 6D+1 0.00000 0.01305 0.00000 0.04744 0.00000
72 6D-1 0.00000 0.00121 0.00000 -0.04198 0.00000
73 6D+2 -0.00234 0.00000 -0.01849 0.00000 0.00539
74 6D-2 0.00585 0.00000 -0.05515 0.00000 0.02194
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V V V V V
Eigenvalues -- 1.33260 1.56849 1.63905 1.85759 1.86348
1 1 C 1S 0.03904 0.07516 0.04336 0.00000 0.00674
2 2S -0.23969 -1.02350 0.61358 0.00000 -0.38377
3 3S -0.01243 -0.38689 0.24352 0.00000 -0.16856
4 4S -1.63175 -2.91570 2.14510 0.00000 -1.97727
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9 6PY 2.16575 -1.76651 0.22993 0.00000 -0.27193
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11 7PX -0.35554 0.88506 -0.75556 0.00000 1.00239
12 7PY 1.95291 -0.55090 -0.04218 0.00000 -0.37041
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33 3S -0.13042 0.12554 0.33661 0.00000 -0.09848
34 4S 5.11411 -0.25044 -1.91899 0.00000 0.68679
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39 6PY 1.11973 -0.00936 0.21179 0.00000 -0.03852
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58 10F-2 0.00000 0.00000 0.00000 0.00162 0.00000
59 10F+3 0.00011 0.00055 0.01364 0.00000 -0.00822
60 10F-3 -0.00932 0.03272 0.02955 0.00000 -0.00835
61 3 H 1S 0.04179 0.11417 -0.09193 0.00000 -0.09067
62 2S -1.82913 3.79170 -1.41417 0.00000 2.03253
63 3S -0.44461 1.47607 -0.87799 0.00000 0.77963
64 4PX 0.02364 -0.09074 0.05153 0.00000 -0.01873
65 4PY 0.00659 0.02175 -0.04749 0.00000 0.03535
66 4PZ 0.00000 0.00000 0.00000 0.03221 0.00000
67 5PX -1.00483 2.58975 -0.56492 0.00000 0.57610
68 5PY 0.42431 -1.00346 1.07030 0.00000 -0.67062
69 5PZ 0.00000 0.00000 0.00000 -0.49421 0.00000
70 6D 0 0.04030 -0.03157 0.01963 0.00000 -0.01126
71 6D+1 0.00000 0.00000 0.00000 0.00627 0.00000
72 6D-1 0.00000 0.00000 0.00000 -0.00845 0.00000
73 6D+2 -0.00151 0.07165 0.05883 0.00000 -0.00845
74 6D-2 0.05824 -0.05578 -0.00230 0.00000 -0.01532
31 32 33 34 35
V V V V V
Eigenvalues -- 2.18049 2.20021 2.27874 2.32173 2.43881
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2 2S 0.00000 -0.91858 -0.66355 0.00000 -0.93544
3 3S 0.00000 -0.51346 -0.30138 0.00000 -0.48105
4 4S 0.00000 -1.86325 -0.77418 0.00000 -1.66715
5 5PX 0.00000 -0.65572 0.01080 0.00000 0.20771
6 5PY 0.00000 -0.39619 -0.40083 0.00000 0.04028
7 5PZ -0.56493 0.00000 0.00000 -1.13648 0.00000
8 6PX 0.00000 0.57610 -0.68892 0.00000 0.41963
9 6PY 0.00000 1.54727 3.30562 0.00000 0.63751
10 6PZ 0.02432 0.00000 0.00000 1.66901 0.00000
11 7PX 0.00000 -0.22644 -0.21585 0.00000 0.78182
12 7PY 0.00000 -0.05361 0.73828 0.00000 0.02631
13 7PZ -0.47528 0.00000 0.00000 -0.34051 0.00000
14 8D 0 0.00000 0.01815 -0.04539 0.00000 0.11219
15 8D+1 -0.00170 0.00000 0.00000 -0.01784 0.00000
16 8D-1 -0.13518 0.00000 0.00000 0.11429 0.00000
17 8D+2 0.00000 0.02652 0.05198 0.00000 -0.12585
18 8D-2 0.00000 -0.08703 -0.00830 0.00000 0.15797
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27 10F+2 0.00474 0.00000 0.00000 0.03818 0.00000
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33 3S 0.00000 -0.01477 -0.09566 0.00000 -0.02474
34 4S 0.00000 2.30059 3.72803 0.00000 1.69517
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36 5PY 0.00000 0.06272 0.08954 0.00000 0.08556
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40 6PZ 0.02872 0.00000 0.00000 -0.08533 0.00000
41 7PX 0.00000 0.63036 -0.51188 0.00000 -0.49902
42 7PY 0.00000 0.99145 1.67706 0.00000 0.70465
43 7PZ 0.85584 0.00000 0.00000 -0.45938 0.00000
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51 9D-1 1.16622 0.00000 0.00000 -0.60138 0.00000
52 9D+2 0.00000 -0.45840 -0.87147 0.00000 -0.62430
53 9D-2 0.00000 0.86995 -0.73922 0.00000 -0.30474
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56 10F-1 0.00000 -0.02290 -0.04102 0.00000 -0.00587
57 10F+2 -0.00303 0.00000 0.00000 0.03636 0.00000
58 10F-2 -0.00245 0.00000 0.00000 -0.00103 0.00000
59 10F+3 0.00000 0.00215 0.00579 0.00000 0.01931
60 10F-3 0.00000 -0.03291 -0.04594 0.00000 -0.00804
61 3 H 1S 0.00000 -0.03504 0.56197 0.00000 -0.99862
62 2S 0.00000 0.92420 -3.06000 0.00000 1.98547
63 3S 0.00000 0.27258 0.17697 0.00000 0.20561
64 4PX 0.00000 0.03781 -0.07136 0.00000 0.04698
65 4PY 0.00000 -0.03873 0.12753 0.00000 0.01676
66 4PZ -0.00027 0.00000 0.00000 0.03265 0.00000
67 5PX 0.00000 0.36534 -1.04752 0.00000 0.45561
68 5PY 0.00000 -0.01572 0.36478 0.00000 -0.47171
69 5PZ -0.20581 0.00000 0.00000 -0.12866 0.00000
70 6D 0 0.00000 0.00923 0.06625 0.00000 0.01575
71 6D+1 0.00200 0.00000 0.00000 -0.01682 0.00000
72 6D-1 0.07060 0.00000 0.00000 -0.05565 0.00000
73 6D+2 0.00000 -0.01792 -0.01882 0.00000 0.05294
74 6D-2 0.00000 -0.02816 0.13197 0.00000 0.01351
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V V V V V
Eigenvalues -- 2.54314 2.78265 2.87501 2.97145 3.00240
1 1 C 1S 0.08827 0.04898 0.00000 0.04510 0.00000
2 2S 0.03816 -0.41675 0.00000 -0.06055 0.00000
3 3S -0.17394 -0.35203 0.00000 -0.15424 0.00000
4 4S -1.02138 -0.28930 0.00000 -0.28388 0.00000
5 5PX -0.90582 -0.23108 0.00000 -0.24153 0.00000
6 5PY -0.24257 0.76887 0.00000 0.33549 0.00000
7 5PZ 0.00000 0.00000 -0.00858 0.00000 0.00721
8 6PX 2.93867 1.00449 0.00000 0.91581 0.00000
9 6PY -1.63609 -1.50815 0.00000 -1.21014 0.00000
10 6PZ 0.00000 0.00000 0.12470 0.00000 -0.00156
11 7PX 0.52085 0.10602 0.00000 0.12756 0.00000
12 7PY -0.51032 -0.11363 0.00000 -0.04341 0.00000
13 7PZ 0.00000 0.00000 -0.04881 0.00000 -0.18578
14 8D 0 0.11881 -0.07932 0.00000 0.20335 0.00000
15 8D+1 0.00000 0.00000 0.33034 0.00000 0.49131
16 8D-1 0.00000 0.00000 -0.06033 0.00000 -0.32305
17 8D+2 -0.00932 -0.05972 0.00000 -0.26833 0.00000
18 8D-2 0.18330 0.01474 0.00000 -0.16401 0.00000
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28 10F-2 0.00000 0.00000 -0.24656 0.00000 0.59698
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30 10F-3 -0.16149 -0.32870 0.00000 0.05613 0.00000
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33 3S 0.00336 0.03202 0.00000 -0.00801 0.00000
34 4S -1.54693 -0.60659 0.00000 -0.70847 0.00000
35 5PX -0.05613 0.00673 0.00000 -0.01794 0.00000
36 5PY -0.11185 0.04877 0.00000 -0.08241 0.00000
37 5PZ 0.00000 0.00000 -0.05357 0.00000 -0.02283
38 6PX -0.09335 0.03416 0.00000 0.06241 0.00000
39 6PY -0.21780 -0.06710 0.00000 -0.06123 0.00000
40 6PZ 0.00000 0.00000 -0.00267 0.00000 0.12148
41 7PX -0.71557 0.07212 0.00000 0.04035 0.00000
42 7PY -0.87958 -0.25243 0.00000 -0.42754 0.00000
43 7PZ 0.00000 0.00000 -0.11785 0.00000 0.23611
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46 8D-1 0.00000 0.00000 0.00097 0.00000 0.00429
47 8D+2 0.00080 -0.00055 0.00000 -0.01038 0.00000
48 8D-2 0.00282 0.00242 0.00000 0.00176 0.00000
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50 9D+1 0.00000 0.00000 -0.13144 0.00000 0.31868
51 9D-1 0.00000 0.00000 -0.17886 0.00000 0.07820
52 9D+2 0.61715 -0.27403 0.00000 0.18586 0.00000
53 9D-2 -0.74256 0.05057 0.00000 -0.04131 0.00000
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55 10F+1 0.01874 0.01765 0.00000 -0.02439 0.00000
56 10F-1 0.00637 0.04611 0.00000 0.06804 0.00000
57 10F+2 0.00000 0.00000 -0.02109 0.00000 -0.03905
58 10F-2 0.00000 0.00000 0.02539 0.00000 -0.01341
59 10F+3 0.04217 -0.00836 0.00000 -0.01348 0.00000
60 10F-3 0.00112 0.05556 0.00000 0.01344 0.00000
61 3 H 1S -0.36176 -0.06813 0.00000 0.11187 0.00000
62 2S 3.14767 1.67596 0.00000 1.21869 0.00000
63 3S 0.44651 0.09397 0.00000 0.16187 0.00000
64 4PX 0.03369 0.02564 0.00000 0.09756 0.00000
65 4PY 0.01254 -0.01627 0.00000 0.19722 0.00000
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67 5PX 1.10222 0.74695 0.00000 0.44102 0.00000
68 5PY -1.29301 -0.39352 0.00000 -0.62738 0.00000
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70 6D 0 -0.10040 -0.29774 0.00000 0.04468 0.00000
71 6D+1 0.00000 0.00000 0.02812 0.00000 -0.33255
72 6D-1 0.00000 0.00000 0.29768 0.00000 -0.05510
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74 6D-2 -0.14940 0.04522 0.00000 -0.08005 0.00000
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V V V V V
Eigenvalues -- 3.14650 3.20524 3.23669 3.29811 3.44173
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50 9D+1 0.00000 0.00000 0.01913 -0.19796 0.00000
51 9D-1 0.00000 0.00000 -0.07500 0.20252 0.00000
52 9D+2 0.07913 0.01043 0.00000 0.00000 -0.34167
53 9D-2 0.19679 -0.31379 0.00000 0.00000 -0.58260
54 10F 0 0.00000 0.00000 0.05601 -0.08106 0.00000
55 10F+1 -0.03161 -0.01081 0.00000 0.00000 -0.00594
56 10F-1 -0.03014 -0.02110 0.00000 0.00000 0.04146
57 10F+2 0.00000 0.00000 0.09741 -0.07465 0.00000
58 10F-2 0.00000 0.00000 0.04719 0.07648 0.00000
59 10F+3 -0.12646 0.01867 0.00000 0.00000 -0.04310
60 10F-3 0.00267 0.03389 0.00000 0.00000 0.00013
61 3 H 1S 0.01072 0.04939 0.00000 0.00000 -0.27451
62 2S 0.01676 1.44795 0.00000 0.00000 1.19914
63 3S -0.25979 0.36862 0.00000 0.00000 0.06482
64 4PX 0.46034 0.20081 0.00000 0.00000 0.03404
65 4PY 0.01187 -0.27017 0.00000 0.00000 -0.31764
66 4PZ 0.00000 0.00000 0.01218 0.10836 0.00000
67 5PX -0.48079 0.14001 0.00000 0.00000 0.24640
68 5PY 0.26792 -0.37487 0.00000 0.00000 -0.09034
69 5PZ 0.00000 0.00000 -0.28126 -0.66358 0.00000
70 6D 0 -0.07686 -0.00525 0.00000 0.00000 0.17348
71 6D+1 0.00000 0.00000 -0.00771 -0.18469 0.00000
72 6D-1 0.00000 0.00000 0.10322 -0.01246 0.00000
73 6D+2 0.09282 -0.02322 0.00000 0.00000 -0.07349
74 6D-2 0.06881 -0.20083 0.00000 0.00000 -0.14378
46 47 48 49 50
V V V V V
Eigenvalues -- 3.50780 3.52091 3.60253 3.70488 3.88478
1 1 C 1S 0.00000 -0.09731 0.10600 0.07324 0.00000
2 2S 0.00000 0.20855 0.10825 0.07833 0.00000
3 3S 0.00000 0.51339 -0.14777 -0.15160 0.00000
4 4S 0.00000 0.37984 -0.59157 -0.19078 0.00000
5 5PX 0.00000 0.10676 0.04844 0.09458 0.00000
6 5PY 0.00000 -0.42975 -0.26433 -0.25514 0.00000
7 5PZ 0.19713 0.00000 0.00000 0.00000 0.04668
8 6PX 0.00000 -0.93181 0.28440 -0.41413 0.00000
9 6PY 0.00000 1.39584 0.50787 1.27368 0.00000
10 6PZ -0.76246 0.00000 0.00000 0.00000 -0.25222
11 7PX 0.00000 -0.26550 -0.01439 0.08939 0.00000
12 7PY 0.00000 0.53269 0.13053 0.07120 0.00000
13 7PZ -0.21812 0.00000 0.00000 0.00000 -0.11009
14 8D 0 0.00000 -0.27071 0.08307 0.25059 0.00000
15 8D+1 -0.04231 0.00000 0.00000 0.00000 0.00340
16 8D-1 0.50800 0.00000 0.00000 0.00000 0.04831
17 8D+2 0.00000 -0.30943 -0.46676 0.45054 0.00000
18 8D-2 0.00000 -0.11721 -0.24879 0.01850 0.00000
19 9D 0 0.00000 0.13471 0.25307 0.09540 0.00000
20 9D+1 0.18899 0.00000 0.00000 0.00000 -0.11159
21 9D-1 0.44664 0.00000 0.00000 0.00000 0.13304
22 9D+2 0.00000 1.02590 1.02719 0.06591 0.00000
23 9D-2 0.00000 -0.64438 -0.10541 -0.44654 0.00000
24 10F 0 0.72579 0.00000 0.00000 0.00000 0.16833
25 10F+1 0.00000 0.27790 -0.23894 -0.38842 0.00000
26 10F-1 0.00000 -0.59242 -0.05347 -0.14691 0.00000
27 10F+2 0.42105 0.00000 0.00000 0.00000 0.74354
28 10F-2 -0.07163 0.00000 0.00000 0.00000 0.21268
29 10F+3 0.00000 -0.32793 -0.78294 0.17435 0.00000
30 10F-3 0.00000 0.35581 -0.55251 0.00455 0.00000
31 2 O 1S 0.00000 0.02105 0.02162 -0.03566 0.00000
32 2S 0.00000 0.31704 0.54054 0.29483 0.00000
33 3S 0.00000 0.14199 0.23968 0.13920 0.00000
34 4S 0.00000 0.97181 0.34804 0.64262 0.00000
35 5PX 0.00000 -0.13906 -0.32833 -0.15140 0.00000
36 5PY 0.00000 -0.08434 -0.28417 0.21031 0.00000
37 5PZ 0.51589 0.00000 0.00000 0.00000 0.39706
38 6PX 0.00000 -0.00229 -0.01286 0.14573 0.00000
39 6PY 0.00000 0.33323 0.67498 0.32673 0.00000
40 6PZ -0.09281 0.00000 0.00000 0.00000 -0.14962
41 7PX 0.00000 -0.20544 -0.28466 -0.22930 0.00000
42 7PY 0.00000 0.08182 -0.31230 0.25770 0.00000
43 7PZ 0.71702 0.00000 0.00000 0.00000 0.33371
44 8D 0 0.00000 -0.01197 -0.01285 0.02889 0.00000
45 8D+1 -0.00492 0.00000 0.00000 0.00000 0.00430
46 8D-1 -0.04996 0.00000 0.00000 0.00000 -0.05543
47 8D+2 0.00000 -0.04014 -0.02466 0.04989 0.00000
48 8D-2 0.00000 0.01166 0.05796 -0.00807 0.00000
49 9D 0 0.00000 -0.01186 0.21928 -0.14918 0.00000
50 9D+1 -0.08082 0.00000 0.00000 0.00000 0.11074
51 9D-1 0.90239 0.00000 0.00000 0.00000 0.37189
52 9D+2 0.00000 0.34433 0.10472 -0.12903 0.00000
53 9D-2 0.00000 -0.21611 -0.55175 -0.06191 0.00000
54 10F 0 0.01649 0.00000 0.00000 0.00000 -0.04861
55 10F+1 0.00000 0.02256 -0.00374 -0.03332 0.00000
56 10F-1 0.00000 0.00821 -0.01885 -0.02938 0.00000
57 10F+2 -0.01094 0.00000 0.00000 0.00000 -0.01153
58 10F-2 0.01973 0.00000 0.00000 0.00000 -0.06073
59 10F+3 0.00000 0.01323 0.01720 0.00641 0.00000
60 10F-3 0.00000 -0.09911 0.01271 -0.08204 0.00000
61 3 H 1S 0.00000 -0.69897 0.48283 0.04618 0.00000
62 2S 0.00000 -1.13046 -0.42974 -0.83593 0.00000
63 3S 0.00000 -0.61462 0.27570 0.06449 0.00000
64 4PX 0.00000 0.17866 -0.21096 0.00073 0.00000
65 4PY 0.00000 -0.23492 -0.16906 -0.06143 0.00000
66 4PZ 0.01154 0.00000 0.00000 0.00000 -0.12375
67 5PX 0.00000 -0.72244 0.45390 -0.49236 0.00000
68 5PY 0.00000 0.85840 0.41325 0.09598 0.00000
69 5PZ 0.17971 0.00000 0.00000 0.00000 0.06808
70 6D 0 0.00000 0.12429 -0.20923 -0.75057 0.00000
71 6D+1 -0.19814 0.00000 0.00000 0.00000 0.50204
72 6D-1 -0.38849 0.00000 0.00000 0.00000 0.71447
73 6D+2 0.00000 -0.05983 0.17891 -0.26189 0.00000
74 6D-2 0.00000 0.42977 -0.18060 0.34557 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 4.08006 4.09922 4.17916 4.50507 4.62443
1 1 C 1S 0.07312 0.00000 0.25986 0.00000 0.15758
2 2S 0.08622 0.00000 0.29509 0.00000 0.36124
3 3S -0.13630 0.00000 -0.54070 0.00000 -0.28535
4 4S -0.32992 0.00000 0.62275 0.00000 0.00848
5 5PX 0.11192 0.00000 0.36932 0.00000 0.19645
6 5PY -0.15855 0.00000 -0.43308 0.00000 0.07884
7 5PZ 0.00000 0.00003 0.00000 0.17404 0.00000
8 6PX -0.37886 0.00000 -1.58670 0.00000 -0.95492
9 6PY 1.36249 0.00000 3.11935 0.00000 0.12993
10 6PZ 0.00000 0.30415 0.00000 -0.63426 0.00000
11 7PX 0.24934 0.00000 -0.66714 0.00000 -0.00690
12 7PY 0.27536 0.00000 0.48715 0.00000 -0.11295
13 7PZ 0.00000 0.19628 0.00000 0.12017 0.00000
14 8D 0 0.10126 0.00000 0.51297 0.00000 0.11087
15 8D+1 0.00000 0.02100 0.00000 0.01734 0.00000
16 8D-1 0.00000 -0.00215 0.00000 0.25397 0.00000
17 8D+2 0.18109 0.00000 0.57460 0.00000 0.22277
18 8D-2 0.09932 0.00000 0.05076 0.00000 0.25762
19 9D 0 0.03276 0.00000 -0.26429 0.00000 -0.06223
20 9D+1 0.00000 -0.33821 0.00000 -0.10970 0.00000
21 9D-1 0.00000 0.11192 0.00000 0.61207 0.00000
22 9D+2 0.03649 0.00000 0.96743 0.00000 0.26297
23 9D-2 -0.42974 0.00000 -0.76247 0.00000 0.58055
24 10F 0 0.00000 0.00033 0.00000 0.41270 0.00000
25 10F+1 0.09646 0.00000 0.23581 0.00000 0.14346
26 10F-1 -0.27568 0.00000 -0.66029 0.00000 0.13645
27 10F+2 0.00000 -0.03476 0.00000 0.63904 0.00000
28 10F-2 0.00000 0.11687 0.00000 -0.01224 0.00000
29 10F+3 0.00910 0.00000 0.08309 0.00000 0.27880
30 10F-3 -0.26130 0.00000 -0.59772 0.00000 -0.01148
31 2 O 1S -0.00490 0.00000 -0.05175 0.00000 -0.02586
32 2S 0.32921 0.00000 0.91823 0.00000 -0.02032
33 3S 0.12423 0.00000 0.46080 0.00000 0.03448
34 4S 0.78336 0.00000 1.49904 0.00000 0.20919
35 5PX -0.51167 0.00000 0.45854 0.00000 -0.81759
36 5PY 0.01297 0.00000 -0.05549 0.00000 -0.28663
37 5PZ 0.00000 0.12030 0.00000 -1.03252 0.00000
38 6PX 0.56924 0.00000 -0.52814 0.00000 1.33216
39 6PY 0.55921 0.00000 1.51752 0.00000 0.43912
40 6PZ 0.00000 -0.13716 0.00000 1.70906 0.00000
41 7PX -0.41484 0.00000 0.28712 0.00000 -0.10117
42 7PY 0.13721 0.00000 0.29980 0.00000 0.02198
43 7PZ 0.00000 -0.03694 0.00000 -0.18336 0.00000
44 8D 0 0.03035 0.00000 0.06925 0.00000 0.00227
45 8D+1 0.00000 0.01184 0.00000 0.00726 0.00000
46 8D-1 0.00000 -0.00120 0.00000 -0.06186 0.00000
47 8D+2 0.02998 0.00000 0.08243 0.00000 0.02057
48 8D-2 -0.00155 0.00000 -0.03162 0.00000 -0.02905
49 9D 0 -0.08260 0.00000 -0.22736 0.00000 -0.05397
50 9D+1 0.00000 0.11363 0.00000 0.01972 0.00000
51 9D-1 0.00000 -0.06266 0.00000 0.73674 0.00000
52 9D+2 -0.14512 0.00000 -0.49644 0.00000 -0.18883
53 9D-2 -0.00052 0.00000 0.06911 0.00000 0.55262
54 10F 0 0.00000 0.00066 0.00000 0.12053 0.00000
55 10F+1 0.03186 0.00000 0.00882 0.00000 0.05411
56 10F-1 -0.02630 0.00000 -0.02462 0.00000 0.03585
57 10F+2 0.00000 -0.02497 0.00000 0.16398 0.00000
58 10F-2 0.00000 -0.06358 0.00000 -0.01267 0.00000
59 10F+3 0.03675 0.00000 -0.00131 0.00000 0.22457
60 10F-3 -0.02593 0.00000 -0.06863 0.00000 0.13290
61 3 H 1S -0.00271 0.00000 0.11282 0.00000 0.13281
62 2S -0.76099 0.00000 -2.90433 0.00000 -0.40219
63 3S 0.08706 0.00000 -0.49247 0.00000 -0.07035
64 4PX 0.55745 0.00000 0.09406 0.00000 0.09231
65 4PY 0.77970 0.00000 -0.35891 0.00000 -0.46287
66 4PZ 0.00000 1.17593 0.00000 0.12134 0.00000
67 5PX -0.89227 0.00000 -1.21084 0.00000 -0.11677
68 5PY -0.54732 0.00000 0.96827 0.00000 0.84190
69 5PZ 0.00000 -1.04730 0.00000 -0.21132 0.00000
70 6D 0 0.17224 0.00000 0.26148 0.00000 0.11475
71 6D+1 0.00000 -0.40118 0.00000 0.00491 0.00000
72 6D-1 0.00000 0.35063 0.00000 0.12906 0.00000
73 6D+2 -0.48192 0.00000 0.07180 0.00000 0.47960
74 6D-2 -0.27699 0.00000 -0.22274 0.00000 0.18450
56 57 58 59 60
V V V V V
Eigenvalues -- 4.77112 4.90227 5.03685 5.13722 5.54193
1 1 C 1S -0.25001 0.00000 0.05450 0.14987 -0.17139
2 2S -0.72867 0.00000 -0.36463 -0.21265 -0.34094
3 3S 0.33639 0.00000 -0.44868 -0.73616 0.34543
4 4S -0.58935 0.00000 -0.72533 -0.32254 -0.64021
5 5PX 0.14767 0.00000 0.24534 0.31696 -0.03992
6 5PY -0.20001 0.00000 -0.13903 -0.12637 -0.06611
7 5PZ 0.00000 0.12557 0.00000 0.00000 0.00000
8 6PX -0.03379 0.00000 0.59977 0.59066 -2.13931
9 6PY -0.43475 0.00000 -0.33638 -0.86562 3.93456
10 6PZ 0.00000 -0.79826 0.00000 0.00000 0.00000
11 7PX 0.27642 0.00000 0.36292 0.15501 -0.26001
12 7PY -0.26315 0.00000 -0.31319 0.08243 0.77645
13 7PZ 0.00000 0.03065 0.00000 0.00000 0.00000
14 8D 0 -0.18364 0.00000 -0.00112 0.09157 -0.16770
15 8D+1 0.00000 0.52457 0.00000 0.00000 0.00000
16 8D-1 0.00000 -0.26251 0.00000 0.00000 0.00000
17 8D+2 0.22336 0.00000 -0.43784 0.06058 0.67215
18 8D-2 -0.09671 0.00000 0.02309 0.35393 -0.58550
19 9D 0 0.15932 0.00000 0.04195 -0.14518 0.04455
20 9D+1 0.00000 0.37781 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.24463 0.00000 0.00000 0.00000
22 9D+2 0.27719 0.00000 -0.58200 0.04623 0.91386
23 9D-2 0.47139 0.00000 0.36277 -0.52320 -0.47747
24 10F 0 0.00000 0.57063 0.00000 0.00000 0.00000
25 10F+1 0.30150 0.00000 0.08466 0.07603 0.19985
26 10F-1 -0.30114 0.00000 -0.06370 0.23367 -0.29489
27 10F+2 0.00000 -0.19213 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.62678 0.00000 0.00000 0.00000
29 10F+3 -0.05553 0.00000 0.97184 -0.68003 0.38724
30 10F-3 -0.01993 0.00000 0.09716 0.63463 0.05338
31 2 O 1S 0.02159 0.00000 0.00668 -0.02287 -0.15986
32 2S 0.28850 0.00000 -0.18429 -0.38611 0.00108
33 3S 0.08685 0.00000 -0.08446 -0.15205 0.37521
34 4S -0.31243 0.00000 -0.27489 0.09898 3.80434
35 5PX -0.27855 0.00000 -0.14642 0.19470 -0.04994
36 5PY 0.65583 0.00000 -0.10508 -0.39517 -0.64447
37 5PZ 0.00000 -0.03592 0.00000 0.00000 0.00000
38 6PX 0.43695 0.00000 0.55460 -0.57490 0.21201
39 6PY -0.69545 0.00000 -0.10107 0.12885 1.99417
40 6PZ 0.00000 0.10138 0.00000 0.00000 0.00000
41 7PX 0.01287 0.00000 -0.02458 -0.17124 0.09588
42 7PY 0.14168 0.00000 -0.07300 -0.14119 1.12229
43 7PZ 0.00000 -0.01144 0.00000 0.00000 0.00000
44 8D 0 0.02995 0.00000 -0.02898 0.03332 0.05964
45 8D+1 0.00000 -0.04601 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.01119 0.00000 0.00000 0.00000
47 8D+2 0.03347 0.00000 -0.07408 -0.03573 0.01124
48 8D-2 0.05180 0.00000 -0.14090 0.06753 0.00882
49 9D 0 0.04989 0.00000 -0.01503 -0.00616 -0.38887
50 9D+1 0.00000 0.07199 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.07808 0.00000 0.00000 0.00000
52 9D+2 0.14216 0.00000 0.13382 0.01325 -0.65014
53 9D-2 0.15857 0.00000 0.44996 -0.39658 0.20286
54 10F 0 0.00000 0.11760 0.00000 0.00000 0.00000
55 10F+1 0.08648 0.00000 0.02578 0.15890 0.38586
56 10F-1 -0.12581 0.00000 0.19670 0.22334 0.21219
57 10F+2 0.00000 -0.15025 0.00000 0.00000 0.00000
58 10F-2 0.00000 -0.16327 0.00000 0.00000 0.00000
59 10F+3 -0.01912 0.00000 0.11293 -0.09551 -0.21316
60 10F-3 -0.17485 0.00000 -0.18731 0.11430 -0.04670
61 3 H 1S -0.43025 0.00000 -0.47469 -0.60854 -0.07455
62 2S 1.08861 0.00000 1.74851 1.21779 -3.34406
63 3S 0.46504 0.00000 0.41560 0.15572 -0.06400
64 4PX -0.71474 0.00000 -0.47823 0.09957 -0.73511
65 4PY 0.39591 0.00000 -0.21522 0.47615 0.35355
66 4PZ 0.00000 0.42883 0.00000 0.00000 0.00000
67 5PX 1.19303 0.00000 0.77181 0.98709 -1.41056
68 5PY -0.23264 0.00000 -1.02078 -0.60151 0.87571
69 5PZ 0.00000 0.66726 0.00000 0.00000 0.00000
70 6D 0 0.01628 0.00000 -0.30250 -0.57570 0.42221
71 6D+1 0.00000 1.04758 0.00000 0.00000 0.00000
72 6D-1 0.00000 -0.69344 0.00000 0.00000 0.00000
73 6D+2 0.59257 0.00000 -0.60888 0.76480 -0.44218
74 6D-2 -0.15687 0.00000 -0.87473 -0.38736 0.63704
61 62 63 64 65
V V V V V
Eigenvalues -- 5.59422 5.60146 6.02244 6.11073 6.59790
1 1 C 1S 0.00000 -0.09054 0.00000 -0.10164 0.17705
2 2S 0.00000 -0.31705 0.00000 -0.61503 -0.28118
3 3S 0.00000 0.07867 0.00000 -0.04954 -0.72614
4 4S 0.00000 -0.42541 0.00000 -0.72228 -0.53138
5 5PX 0.00000 0.05775 0.00000 0.10085 -0.00364
6 5PY 0.00000 -0.07821 0.00000 -0.08925 0.60072
7 5PZ -0.02702 0.00000 0.04527 0.00000 0.00000
8 6PX 0.00000 -0.90452 0.00000 -0.31580 -0.03629
9 6PY 0.00000 1.62964 0.00000 1.30808 0.41030
10 6PZ 0.16395 0.00000 -0.23039 0.00000 0.00000
11 7PX 0.00000 -0.06993 0.00000 0.12420 0.06459
12 7PY 0.00000 0.36976 0.00000 0.25503 0.21766
13 7PZ 0.00046 0.00000 0.00946 0.00000 0.00000
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15 8D+1 -0.09372 0.00000 -0.01559 0.00000 0.00000
16 8D-1 0.03580 0.00000 -0.07330 0.00000 0.00000
17 8D+2 0.00000 0.34542 0.00000 0.12897 0.58470
18 8D-2 0.00000 -0.19132 0.00000 -0.19930 0.09746
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26 10F-1 0.00000 -0.11299 0.00000 -0.47394 -0.03844
27 10F+2 0.12877 0.00000 -0.06573 0.00000 0.00000
28 10F-2 -0.08390 0.00000 0.60326 0.00000 0.00000
29 10F+3 0.00000 -0.00165 0.00000 0.20542 -0.01728
30 10F-3 0.00000 0.13221 0.00000 0.42053 -0.14015
31 2 O 1S 0.00000 -0.07847 0.00000 -0.09369 -0.25747
32 2S 0.00000 -0.04202 0.00000 -0.17573 -0.55435
33 3S 0.00000 0.16260 0.00000 0.15101 0.42067
34 4S 0.00000 1.80011 0.00000 1.63480 1.41550
35 5PX 0.00000 -0.01979 0.00000 0.03981 -0.02226
36 5PY 0.00000 -0.31227 0.00000 -0.28067 -0.36767
37 5PZ 0.00637 0.00000 0.00806 0.00000 0.00000
38 6PX 0.00000 0.04131 0.00000 -0.02111 0.03810
39 6PY 0.00000 0.89480 0.00000 0.75904 0.97863
40 6PZ -0.01302 0.00000 -0.00432 0.00000 0.00000
41 7PX 0.00000 0.01429 0.00000 -0.06129 -0.03929
42 7PY 0.00000 0.51623 0.00000 0.48523 0.34434
43 7PZ 0.00444 0.00000 -0.02266 0.00000 0.00000
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45 8D+1 0.03609 0.00000 0.20674 0.00000 0.00000
46 8D-1 -0.00935 0.00000 -0.02511 0.00000 0.00000
47 8D+2 0.00000 -0.00657 0.00000 0.06976 -0.44855
48 8D-2 0.00000 0.04533 0.00000 -0.12428 0.04776
49 9D 0 0.00000 -0.17424 0.00000 -0.20397 -0.21010
50 9D+1 -0.00463 0.00000 0.07690 0.00000 0.00000
51 9D-1 -0.00878 0.00000 0.01385 0.00000 0.00000
52 9D+2 0.00000 -0.28825 0.00000 -0.19631 -0.35854
53 9D-2 0.00000 0.03241 0.00000 0.06779 -0.00347
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56 10F-1 0.00000 0.18333 0.00000 -0.75081 -0.54557
57 10F+2 -0.58667 0.00000 0.07836 0.00000 0.00000
58 10F-2 0.13081 0.00000 1.00729 0.00000 0.00000
59 10F+3 0.00000 0.13676 0.00000 0.07301 -0.08041
60 10F-3 0.00000 -0.04856 0.00000 0.55766 -0.79024
61 3 H 1S 0.00000 -0.23640 0.00000 -0.49966 0.06428
62 2S 0.00000 -1.20235 0.00000 -0.19943 -0.03798
63 3S 0.00000 0.04299 0.00000 0.18920 0.02773
64 4PX 0.00000 -0.38030 0.00000 -0.44218 0.10335
65 4PY 0.00000 0.33067 0.00000 0.23558 0.00440
66 4PZ -0.09500 0.00000 0.20770 0.00000 0.00000
67 5PX 0.00000 -0.32265 0.00000 0.00155 -0.11040
68 5PY 0.00000 0.27060 0.00000 -0.28647 -0.01746
69 5PZ -0.16240 0.00000 0.21360 0.00000 0.00000
70 6D 0 0.00000 0.13399 0.00000 -0.05295 0.02904
71 6D+1 -0.17687 0.00000 0.34938 0.00000 0.00000
72 6D-1 0.17431 0.00000 -0.11448 0.00000 0.00000
73 6D+2 0.00000 0.02784 0.00000 -0.22258 0.11825
74 6D-2 0.00000 0.20258 0.00000 -0.08881 0.01026
66 67 68 69 70
V V V V V
Eigenvalues -- 6.64396 6.79898 6.80165 6.98916 7.26766
1 1 C 1S 0.00000 0.04509 0.00000 0.03790 0.00000
2 2S 0.00000 0.22812 0.00000 0.09150 0.00000
3 3S 0.00000 -0.05756 0.00000 -0.08490 0.00000
4 4S 0.00000 -0.13905 0.00000 -0.05324 0.00000
5 5PX 0.00000 -0.04011 0.00000 0.04993 0.00000
6 5PY 0.00000 0.05292 0.00000 -0.14151 0.00000
7 5PZ -0.00277 0.00000 0.00551 0.00000 0.01082
8 6PX 0.00000 0.20532 0.00000 -0.45310 0.00000
9 6PY 0.00000 -0.30167 0.00000 0.45597 0.00000
10 6PZ -0.48776 0.00000 0.00363 0.00000 -0.84885
11 7PX 0.00000 0.10852 0.00000 0.18976 0.00000
12 7PY 0.00000 -0.13544 0.00000 -0.06835 0.00000
13 7PZ 0.07154 0.00000 -0.03549 0.00000 -0.10311
14 8D 0 0.00000 -0.05364 0.00000 0.03266 0.00000
15 8D+1 -0.00518 0.00000 -0.00365 0.00000 0.00607
16 8D-1 0.59045 0.00000 -0.03696 0.00000 0.48291
17 8D+2 0.00000 0.00737 0.00000 -0.12738 0.00000
18 8D-2 0.00000 -0.21217 0.00000 0.53211 0.00000
19 9D 0 0.00000 0.15320 0.00000 0.00920 0.00000
20 9D+1 0.00983 0.00000 0.20659 0.00000 -0.00780
21 9D-1 0.15479 0.00000 -0.04811 0.00000 0.63857
22 9D+2 0.00000 -0.17841 0.00000 -0.33667 0.00000
23 9D-2 0.00000 0.07255 0.00000 0.01838 0.00000
24 10F 0 0.39144 0.00000 -0.01174 0.00000 0.32632
25 10F+1 0.00000 -0.05026 0.00000 0.14196 0.00000
26 10F-1 0.00000 -0.08797 0.00000 -0.20267 0.00000
27 10F+2 0.52378 0.00000 -0.06714 0.00000 0.42015
28 10F-2 0.02972 0.00000 -0.15578 0.00000 -0.00037
29 10F+3 0.00000 -0.19362 0.00000 1.03484 0.00000
30 10F-3 0.00000 0.14289 0.00000 0.02011 0.00000
31 2 O 1S 0.00000 0.03487 0.00000 0.01499 0.00000
32 2S 0.00000 0.03403 0.00000 0.03749 0.00000
33 3S 0.00000 -0.08890 0.00000 -0.02439 0.00000
34 4S 0.00000 -0.33380 0.00000 -0.01629 0.00000
35 5PX 0.00000 0.06418 0.00000 -0.25450 0.00000
36 5PY 0.00000 0.01801 0.00000 0.00759 0.00000
37 5PZ -0.27484 0.00000 0.02449 0.00000 -0.23384
38 6PX 0.00000 -0.17722 0.00000 0.81089 0.00000
39 6PY 0.00000 -0.13870 0.00000 0.04014 0.00000
40 6PZ 0.72399 0.00000 -0.06935 0.00000 0.66343
41 7PX 0.00000 -0.01017 0.00000 -0.07700 0.00000
42 7PY 0.00000 -0.09914 0.00000 0.03828 0.00000
43 7PZ 0.01759 0.00000 0.00593 0.00000 0.53198
44 8D 0 0.00000 0.94546 0.00000 0.28232 0.00000
45 8D+1 0.08441 0.00000 1.15397 0.00000 -0.00256
46 8D-1 0.68647 0.00000 -0.04636 0.00000 -1.00708
47 8D+2 0.00000 -0.55857 0.00000 -0.17588 0.00000
48 8D-2 0.00000 -0.25548 0.00000 0.69010 0.00000
49 9D 0 0.00000 -0.53636 0.00000 -0.22771 0.00000
50 9D+1 -0.03521 0.00000 -0.68834 0.00000 0.00264
51 9D-1 0.26680 0.00000 -0.02612 0.00000 1.38749
52 9D+2 0.00000 0.38253 0.00000 0.13608 0.00000
53 9D-2 0.00000 -0.03267 0.00000 0.31199 0.00000
54 10F 0 -0.54904 0.00000 0.03117 0.00000 -0.48771
55 10F+1 0.00000 0.05954 0.00000 -0.18582 0.00000
56 10F-1 0.00000 -0.17687 0.00000 -0.11963 0.00000
57 10F+2 -0.71699 0.00000 0.05032 0.00000 -0.63010
58 10F-2 0.02393 0.00000 -0.23415 0.00000 0.00006
59 10F+3 0.00000 0.24367 0.00000 -0.80577 0.00000
60 10F-3 0.00000 0.12444 0.00000 0.19070 0.00000
61 3 H 1S 0.00000 -0.04771 0.00000 -0.12664 0.00000
62 2S 0.00000 0.31021 0.00000 -0.04153 0.00000
63 3S 0.00000 0.09739 0.00000 0.08188 0.00000
64 4PX 0.00000 -0.04106 0.00000 -0.15114 0.00000
65 4PY 0.00000 0.07116 0.00000 -0.25207 0.00000
66 4PZ 0.00827 0.00000 -0.05501 0.00000 0.00248
67 5PX 0.00000 0.08741 0.00000 -0.25858 0.00000
68 5PY 0.00000 -0.06071 0.00000 -0.26351 0.00000
69 5PZ 0.02479 0.00000 0.12555 0.00000 -0.01415
70 6D 0 0.00000 -0.00182 0.00000 -0.00171 0.00000
71 6D+1 0.05856 0.00000 -0.00902 0.00000 0.00631
72 6D-1 0.08057 0.00000 -0.05968 0.00000 -0.01078
73 6D+2 0.00000 0.00980 0.00000 -0.40919 0.00000
74 6D-2 0.00000 0.08397 0.00000 -0.28570 0.00000
71 72 73 74
V V V V
Eigenvalues -- 7.34573 7.50146 9.41824 12.73457
1 1 C 1S -0.03348 -0.02359 -1.51067 1.21279
2 2S -0.16924 -0.84582 -6.91794 6.29957
3 3S 0.02919 -0.65825 1.94970 -1.62322
4 4S 0.03659 -0.34668 -3.73402 1.64842
5 5PX 0.04537 0.02529 -0.27285 0.01319
6 5PY -0.00716 0.53314 0.10939 -0.00373
7 5PZ 0.00000 0.00000 0.00000 0.00000
8 6PX -0.96916 -0.04325 4.26416 -1.08019
9 6PY 0.08131 0.61058 -1.52450 -3.79157
10 6PZ 0.00000 0.00000 0.00000 0.00000
11 7PX -0.17907 0.07238 1.11749 -0.14047
12 7PY -0.02536 0.00378 0.03961 -0.17482
13 7PZ 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.01817 0.09697 0.39160 -0.75161
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.03435 0.19082 -0.13664 -0.91339
18 8D-2 0.53992 -0.01269 0.49637 -0.20877
19 9D 0 -0.00234 -0.09490 1.25025 -1.14799
20 9D+1 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.10681 -0.16269 -0.54184 -1.53156
23 9D-2 0.78346 -0.11256 1.55214 -0.48004
24 10F 0 0.00000 0.00000 0.00000 0.00000
25 10F+1 0.16255 0.01341 -0.41481 0.10349
26 10F-1 0.00361 0.12804 0.24201 0.55793
27 10F+2 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.60741 0.01970 -0.18690 0.04277
30 10F-3 -0.05543 0.25720 -0.55916 1.01723
31 2 O 1S -0.02199 0.09641 -0.74901 -1.30914
32 2S -0.02873 -0.08303 -2.12435 -4.74131
33 3S 0.05866 -0.44747 1.34792 2.17829
34 4S 0.14524 1.42309 3.86646 -3.01701
35 5PX -0.27932 0.00618 0.00933 0.00882
36 5PY 0.00155 -0.41079 -0.08251 0.54864
37 5PZ 0.00000 0.00000 0.00000 0.00000
38 6PX 0.79878 -0.01172 -0.05464 -0.01712
39 6PY 0.03960 0.69259 0.50700 -3.51185
40 6PZ 0.00000 0.00000 0.00000 0.00000
41 7PX 0.60080 -0.07035 -0.16836 -0.05271
42 7PY 0.09001 0.88666 1.33645 -1.14968
43 7PZ 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.02339 0.56071 0.14634 0.14352
45 8D+1 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.07594 0.96230 0.06636 0.24975
48 8D-2 -0.95861 0.07516 0.03800 0.01391
49 9D 0 -0.02032 -0.68746 -0.36169 0.56641
50 9D+1 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000
52 9D+2 -0.08288 -1.15858 -0.40118 1.00981
53 9D-2 1.48363 -0.07119 -0.22841 -0.01494
54 10F 0 0.00000 0.00000 0.00000 0.00000
55 10F+1 -0.21258 0.00006 0.04155 -0.00384
56 10F-1 0.01109 -0.37353 0.03846 0.20086
57 10F+2 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000
59 10F+3 -0.83513 0.01025 0.10764 0.00250
60 10F-3 -0.02064 -0.43329 -0.03668 0.30816
61 3 H 1S 0.03547 -0.09354 0.00949 -0.07595
62 2S 0.00548 -0.05024 7.20140 -1.76850
63 3S -0.06822 0.07245 0.85197 -0.25501
64 4PX -0.03980 -0.04994 0.58852 -0.20358
65 4PY -0.14049 0.02134 -0.35674 0.22395
66 4PZ 0.00000 0.00000 0.00000 0.00000
67 5PX 0.06163 -0.03523 2.98518 -0.96421
68 5PY 0.19911 -0.04077 -2.21278 0.39949
69 5PZ 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.03234 -0.03459 -0.48425 0.16827
71 6D+1 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.02024 -0.01006 0.27545 -0.07694
74 6D-2 -0.09018 -0.00691 -0.78374 0.33604
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 0.99747
2 2S -0.10744 0.25484
3 3S 0.01622 0.06078 0.01638
4 4S -0.05914 0.17504 0.04304 0.23369
5 5PX -0.01200 0.03869 0.01068 0.09343 0.08187
6 5PY -0.00724 0.02915 0.00663 0.07959 0.01586
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX -0.01521 0.05489 0.01511 0.13668 0.11208
9 6PY -0.01481 0.05022 0.01178 0.10261 0.02423
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.01392 0.04326 0.01130 0.08746 0.05874
12 7PY -0.01496 0.04444 0.01100 0.06025 0.02442
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00127 -0.00398 -0.00094 0.00143 0.00190
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 0.00082 -0.00237 -0.00062 0.00296 -0.00017
18 8D-2 -0.00008 0.00055 0.00025 0.00806 0.00405
19 9D 0 0.00251 -0.00579 -0.00136 -0.00257 0.00048
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00061 -0.00080 -0.00018 0.00170 -0.00084
23 9D-2 0.00042 0.00162 0.00060 0.01504 0.00753
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 -0.00027 0.00080 0.00019 0.00022 -0.00035
26 10F-1 -0.00004 0.00026 0.00007 -0.00075 -0.00018
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 -0.00024 0.00074 0.00018 0.00124 -0.00068
30 10F-3 -0.00124 0.00389 0.00094 0.00088 -0.00013
31 2 O 1S 0.00549 -0.00581 -0.00079 0.00156 0.00157
32 2S -0.01092 0.00866 0.00025 -0.00817 -0.00469
33 3S -0.00187 0.00015 -0.00049 -0.00289 -0.00153
34 4S 0.01427 -0.04456 -0.01209 -0.01993 -0.00900
35 5PX 0.00527 -0.01882 -0.00494 -0.06165 0.00159
36 5PY -0.02529 0.05684 0.01448 -0.02719 -0.00518
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00633 -0.02280 -0.00599 -0.07633 0.00338
39 6PY -0.03091 0.06817 0.01738 -0.03354 -0.00589
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.01018 -0.03409 -0.00900 -0.09413 -0.02311
42 7PY -0.00961 0.02019 0.00551 -0.03550 -0.00920
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00077 -0.00165 -0.00040 0.00047 0.00013
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00132 -0.00295 -0.00073 0.00063 0.00005
48 8D-2 -0.00028 0.00084 0.00023 0.00146 0.00213
49 9D 0 0.00120 -0.00215 -0.00054 0.00235 0.00056
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00295 -0.00601 -0.00149 0.00191 -0.00002
53 9D-2 -0.00041 0.00132 0.00036 0.00116 0.00391
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00003 -0.00009 -0.00002 -0.00015 -0.00017
56 10F-1 0.00032 -0.00073 -0.00018 0.00045 0.00012
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00016 -0.00043 -0.00012 -0.00052 -0.00112
60 10F-3 0.00057 -0.00130 -0.00032 0.00041 0.00002
61 3 H 1S -0.01231 0.02862 0.00577 -0.01350 -0.04026
62 2S -0.00689 0.01307 0.00113 -0.05932 -0.07961
63 3S 0.00741 -0.02761 -0.00774 -0.06903 -0.04715
64 4PX -0.00162 0.00383 0.00085 0.00225 -0.00149
65 4PY 0.00053 -0.00086 -0.00014 0.00145 0.00281
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX -0.00025 0.00229 0.00047 0.00365 -0.00162
68 5PY -0.00067 0.00160 0.00047 0.00415 0.00412
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00016 -0.00025 -0.00005 -0.00012 0.00037
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 -0.00024 0.00060 0.00014 0.00111 0.00035
74 6D-2 0.00023 -0.00009 0.00001 0.00021 0.00107
6 7 8 9 10
6 5PY 0.07404
7 5PZ 0.00000 0.02751
8 6PX 0.03071 0.00000 0.15478
9 6PY 0.07938 0.00000 0.04273 0.08719
10 6PZ 0.00000 0.03671 0.00000 0.00000 0.04897
11 7PX 0.02301 0.00000 0.08223 0.03102 0.00000
12 7PY 0.02219 0.00000 0.03604 0.02795 0.00000
13 7PZ 0.00000 0.01860 0.00000 0.00000 0.02482
14 8D 0 0.00243 0.00000 0.00293 0.00236 0.00000
15 8D+1 0.00000 -0.00018 0.00000 0.00000 -0.00024
16 8D-1 0.00000 -0.00402 0.00000 0.00000 -0.00536
17 8D+2 0.00622 0.00000 0.00060 0.00619 0.00000
18 8D-2 0.00026 0.00000 0.00590 0.00111 0.00000
19 9D 0 0.00133 0.00000 0.00082 0.00085 0.00000
20 9D+1 0.00000 -0.00085 0.00000 0.00000 -0.00113
21 9D-1 0.00000 -0.00682 0.00000 0.00000 -0.00910
22 9D+2 0.00333 0.00000 -0.00055 0.00334 0.00000
23 9D-2 0.00332 0.00000 0.01114 0.00475 0.00000
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28 10F-2 0.00000 -0.00005 0.00000 0.00000 -0.00007
29 10F+3 0.00014 0.00000 -0.00079 0.00031 0.00000
30 10F-3 -0.00154 0.00000 -0.00040 -0.00130 0.00000
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32 2S -0.03669 0.00000 -0.01483 -0.03389 0.00000
33 3S -0.00919 0.00000 -0.00428 -0.00863 0.00000
34 4S -0.00399 0.00000 -0.01506 -0.00537 0.00000
35 5PX -0.00777 0.00000 -0.00317 -0.01514 0.00000
36 5PY -0.06378 0.00000 -0.01432 -0.06317 0.00000
37 5PZ 0.00000 0.04814 0.00000 0.00000 0.06423
38 6PX -0.00935 0.00000 -0.00212 -0.01853 0.00000
39 6PY -0.07841 0.00000 -0.01695 -0.07770 0.00000
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41 7PX -0.01532 0.00000 -0.03735 -0.02562 0.00000
42 7PY -0.04551 0.00000 -0.01736 -0.04718 0.00000
43 7PZ 0.00000 0.04231 0.00000 0.00000 0.05645
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45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00177 0.00000 0.00000 0.00236
47 8D+2 0.00277 0.00000 0.00042 0.00267 0.00000
48 8D-2 0.00040 0.00000 0.00284 0.00049 0.00000
49 9D 0 0.00396 0.00000 0.00125 0.00400 0.00000
50 9D+1 0.00000 -0.00013 0.00000 0.00000 -0.00017
51 9D-1 0.00000 0.00523 0.00000 0.00000 0.00698
52 9D+2 0.00659 0.00000 0.00080 0.00641 0.00000
53 9D-2 0.00062 0.00000 0.00507 0.00062 0.00000
54 10F 0 0.00000 -0.00050 0.00000 0.00000 -0.00066
55 10F+1 0.00000 0.00000 -0.00023 -0.00001 0.00000
56 10F-1 0.00097 0.00000 0.00029 0.00096 0.00000
57 10F+2 0.00000 -0.00091 0.00000 0.00000 -0.00121
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 -0.00011 0.00000 -0.00146 -0.00014 0.00000
60 10F-3 0.00145 0.00000 0.00022 0.00140 0.00000
61 3 H 1S 0.01634 0.00000 -0.05297 0.01529 0.00000
62 2S 0.02460 0.00000 -0.10596 0.01851 0.00000
63 3S -0.00445 0.00000 -0.06551 -0.01144 0.00000
64 4PX 0.00267 0.00000 -0.00171 0.00287 0.00000
65 4PY -0.00065 0.00000 0.00371 -0.00053 0.00000
66 4PZ 0.00000 0.00048 0.00000 0.00000 0.00065
67 5PX 0.00746 0.00000 -0.00133 0.00754 0.00000
68 5PY -0.00168 0.00000 0.00541 -0.00118 0.00000
69 5PZ 0.00000 0.00107 0.00000 0.00000 0.00142
70 6D 0 -0.00049 0.00000 0.00044 -0.00048 0.00000
71 6D+1 0.00000 0.00015 0.00000 0.00000 0.00020
72 6D-1 0.00000 -0.00013 0.00000 0.00000 -0.00017
73 6D+2 0.00100 0.00000 0.00059 0.00107 0.00000
74 6D-2 -0.00090 0.00000 0.00132 -0.00085 0.00000
11 12 13 14 15
11 7PX 0.04578
12 7PY 0.02283 0.01609
13 7PZ 0.00000 0.00000 0.01258
14 8D 0 0.00147 0.00053 0.00000 0.00025
15 8D+1 0.00000 0.00000 -0.00012 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.00272 0.00000 0.00003
17 8D+2 0.00066 0.00105 0.00000 0.00030 0.00000
18 8D-2 0.00387 0.00201 0.00000 0.00018 0.00000
19 9D 0 -0.00001 -0.00041 0.00000 0.00021 0.00000
20 9D+1 0.00000 0.00000 -0.00057 0.00000 0.00001
21 9D-1 0.00000 0.00000 -0.00461 0.00000 0.00004
22 9D+2 0.00004 0.00076 0.00000 0.00017 0.00000
23 9D-2 0.00709 0.00391 0.00000 0.00040 0.00000
24 10F 0 0.00000 0.00000 -0.00063 0.00000 0.00001
25 10F+1 -0.00016 0.00003 0.00000 -0.00004 0.00000
26 10F-1 -0.00027 -0.00024 0.00000 -0.00005 0.00000
27 10F+2 0.00000 0.00000 -0.00092 0.00000 0.00001
28 10F-2 0.00000 0.00000 -0.00003 0.00000 0.00000
29 10F+3 -0.00007 0.00028 0.00000 -0.00001 0.00000
30 10F-3 -0.00008 0.00010 0.00000 -0.00016 0.00000
31 2 O 1S 0.00280 0.00608 0.00000 0.00130 0.00000
32 2S -0.00663 -0.01452 0.00000 -0.00341 0.00000
33 3S -0.00196 -0.00416 0.00000 -0.00088 0.00000
34 4S -0.00796 -0.01274 0.00000 -0.00051 0.00000
35 5PX -0.01298 -0.01503 0.00000 -0.00055 0.00000
36 5PY -0.01041 -0.00579 0.00000 -0.00336 0.00000
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38 6PX -0.01544 -0.01858 0.00000 -0.00067 0.00000
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74 6D-2 0.00000 -0.00004 0.00003 -0.00005 0.00000
51 52 53 54 55
51 9D-1 0.00100
52 9D+2 0.00000 0.00092
53 9D-2 0.00000 0.00001 0.00067
54 10F 0 -0.00009 0.00000 0.00000 0.00001
55 10F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
56 10F-1 0.00000 0.00012 0.00000 0.00000 0.00000
57 10F+2 -0.00017 0.00000 0.00000 0.00002 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00001 -0.00016 0.00000 0.00000
60 10F-3 0.00000 0.00020 0.00001 0.00000 0.00000
61 3 H 1S 0.00000 0.00089 -0.00070 0.00000 0.00008
62 2S 0.00000 0.00244 -0.00039 0.00000 0.00015
63 3S 0.00000 0.00079 0.00044 0.00000 0.00007
64 4PX 0.00000 0.00015 -0.00003 0.00000 0.00000
65 4PY 0.00000 -0.00005 0.00011 0.00000 -0.00001
66 4PZ 0.00009 0.00000 0.00000 -0.00001 0.00000
67 5PX 0.00000 0.00068 0.00014 0.00000 0.00000
68 5PY 0.00000 -0.00023 0.00000 0.00000 -0.00001
69 5PZ 0.00020 0.00000 0.00000 -0.00002 0.00000
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72 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00008 0.00004 0.00000 0.00000
74 6D-2 0.00000 -0.00009 0.00005 0.00000 0.00000
56 57 58 59 60
56 10F-1 0.00002
57 10F+2 0.00000 0.00003
58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00004
60 10F-3 0.00003 0.00000 0.00000 0.00000 0.00004
61 3 H 1S 0.00007 0.00000 0.00000 0.00031 0.00018
62 2S 0.00022 0.00000 0.00000 0.00040 0.00053
63 3S 0.00001 0.00000 0.00000 0.00007 0.00016
64 4PX 0.00002 0.00000 0.00000 0.00001 0.00003
65 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00001
66 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
67 5PX 0.00010 0.00000 0.00000 -0.00002 0.00015
68 5PY -0.00003 0.00000 0.00000 -0.00002 -0.00005
69 5PZ 0.00000 -0.00004 0.00000 0.00000 0.00000
70 6D 0 -0.00001 0.00000 0.00000 0.00000 -0.00001
71 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00001 0.00000 0.00000 -0.00001 0.00002
74 6D-2 -0.00001 0.00000 0.00000 -0.00001 -0.00002
61 62 63 64 65
61 3 H 1S 0.03887
62 2S 0.06947 0.13277
63 3S 0.03116 0.06711 0.04273
64 4PX 0.00254 0.00417 0.00127 0.00022
65 4PY -0.00218 -0.00391 -0.00179 -0.00013 0.00013
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00420 0.00783 0.00268 0.00040 -0.00021
68 5PY -0.00336 -0.00688 -0.00364 -0.00020 0.00019
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 -0.00043 -0.00077 -0.00027 -0.00004 0.00002
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00025 0.00041 0.00000 0.00004 -0.00001
74 6D-2 -0.00096 -0.00176 -0.00071 -0.00007 0.00006
66 67 68 69 70
66 4PZ 0.00001
67 5PX 0.00000 0.00102
68 5PY 0.00000 -0.00047 0.00040
69 5PZ 0.00002 0.00000 0.00000 0.00004
70 6D 0 0.00000 -0.00008 0.00004 0.00000 0.00001
71 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00011 -0.00003 0.00000 -0.00001
74 6D-2 0.00000 -0.00015 0.00010 0.00000 0.00001
71 72 73 74
71 6D+1 0.00000
72 6D-1 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00002
74 6D-2 0.00000 0.00000 -0.00001 0.00003
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 0.99153
2 2S -0.08899 0.19759
3 3S 0.02093 0.04614 0.01263
4 4S -0.02487 0.06866 0.01582 0.03600
5 5PX 0.00569 -0.01622 -0.00337 -0.00859 0.02922
6 5PY 0.00212 0.00008 -0.00080 0.02557 -0.01202
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.01016 -0.02387 -0.00503 -0.00967 0.03655
9 6PY -0.00214 0.01090 0.00172 0.02954 -0.01347
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00138 -0.00424 -0.00085 -0.00079 0.01320
12 7PY -0.00608 0.01690 0.00395 0.00906 -0.00199
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00173 -0.00540 -0.00130 -0.00121 0.00054
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 0.00114 -0.00336 -0.00087 0.00111 -0.00113
18 8D-2 0.00194 -0.00570 -0.00134 -0.00355 -0.00194
19 9D 0 0.00226 -0.00501 -0.00116 -0.00112 0.00123
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00086 -0.00156 -0.00038 0.00029 -0.00156
23 9D-2 0.00379 -0.00882 -0.00207 -0.00436 -0.00248
24 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 10F+1 -0.00026 0.00075 0.00018 0.00013 -0.00040
26 10F-1 -0.00017 0.00064 0.00016 -0.00005 0.00018
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00003 -0.00008 -0.00003 -0.00028 -0.00146
30 10F-3 -0.00121 0.00379 0.00092 0.00071 -0.00022
31 2 O 1S 0.00650 -0.00896 -0.00160 -0.00430 -0.00145
32 2S -0.01356 0.01685 0.00234 0.00705 0.00317
33 3S -0.00267 0.00262 0.00015 0.00171 0.00084
34 4S 0.01104 -0.03452 -0.00953 -0.00129 0.00062
35 5PX -0.00878 0.02479 0.00621 0.01939 0.04341
36 5PY -0.02910 0.06868 0.01750 -0.00519 0.00618
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX -0.01119 0.03156 0.00791 0.02468 0.05551
39 6PY -0.03548 0.08237 0.02101 -0.00715 0.00773
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX -0.00967 0.02752 0.00676 0.02036 0.03597
42 7PY -0.01431 0.03478 0.00925 -0.00838 0.00480
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00143 -0.00328 -0.00081 0.00002 -0.00026
48 8D-2 -0.00006 0.00017 0.00006 0.00022 0.00149
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51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00320 -0.00678 -0.00169 0.00047 -0.00076
53 9D-2 -0.00040 0.00128 0.00034 0.00108 0.00387
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00001 -0.00009
56 10F-1 0.00039 -0.00095 -0.00024 0.00004 -0.00009
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00010 -0.00025 -0.00007 -0.00018 -0.00094
60 10F-3 0.00063 -0.00148 -0.00037 0.00008 -0.00014
61 3 H 1S -0.01978 0.05179 0.01170 0.02956 -0.01804
62 2S -0.02527 0.07010 0.01572 0.04667 -0.02491
63 3S -0.00707 0.01732 0.00375 0.01447 -0.00407
64 4PX -0.00167 0.00396 0.00088 0.00250 -0.00136
65 4PY 0.00102 -0.00237 -0.00052 -0.00135 0.00136
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX -0.00031 0.00250 0.00052 0.00404 -0.00141
68 5PY 0.00037 -0.00164 -0.00036 -0.00186 0.00102
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00020 -0.00036 -0.00007 -0.00033 0.00027
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 -0.00013 0.00025 0.00005 0.00045 0.00001
74 6D-2 0.00037 -0.00053 -0.00010 -0.00061 0.00065
6 7 8 9 10
6 5PY 0.05928
7 5PZ 0.00000 0.02751
8 6PX -0.00928 0.00000 0.04645
9 6PY 0.05941 0.00000 -0.01136 0.06019
10 6PZ 0.00000 0.03671 0.00000 0.00000 0.04897
11 7PX -0.00111 0.00000 0.01690 -0.00160 0.00000
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14 8D 0 0.00171 0.00000 0.00098 0.00139 0.00000
15 8D+1 0.00000 -0.00018 0.00000 0.00000 -0.00024
16 8D-1 0.00000 -0.00402 0.00000 0.00000 -0.00536
17 8D+2 0.00571 0.00000 -0.00076 0.00551 0.00000
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26 10F-1 -0.00072 0.00000 0.00014 -0.00068 0.00000
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28 10F-2 0.00000 -0.00005 0.00000 0.00000 -0.00007
29 10F+3 -0.00028 0.00000 -0.00190 -0.00025 0.00000
30 10F-3 -0.00159 0.00000 -0.00052 -0.00136 0.00000
31 2 O 1S 0.01433 0.00000 0.00210 0.01073 0.00000
32 2S -0.03253 0.00000 -0.00357 -0.02827 0.00000
33 3S -0.00794 0.00000 -0.00087 -0.00693 0.00000
34 4S 0.00111 0.00000 -0.00126 0.00153 0.00000
35 5PX 0.01437 0.00000 0.05683 0.01481 0.00000
36 5PY -0.05777 0.00000 0.00196 -0.05504 0.00000
37 5PZ 0.00000 0.04814 0.00000 0.00000 0.06423
38 6PX 0.01825 0.00000 0.07266 0.01880 0.00000
39 6PY -0.07120 0.00000 0.00259 -0.06794 0.00000
40 6PZ 0.00000 0.06219 0.00000 0.00000 0.08296
41 7PX 0.01597 0.00000 0.04741 0.01669 0.00000
42 7PY -0.03810 0.00000 0.00272 -0.03715 0.00000
43 7PZ 0.00000 0.04231 0.00000 0.00000 0.05645
44 8D 0 0.00145 0.00000 0.00001 0.00136 0.00000
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46 8D-1 0.00000 0.00177 0.00000 0.00000 0.00236
47 8D+2 0.00261 0.00000 -0.00003 0.00244 0.00000
48 8D-2 0.00006 0.00000 0.00192 0.00003 0.00000
49 9D 0 0.00345 0.00000 -0.00014 0.00330 0.00000
50 9D+1 0.00000 -0.00013 0.00000 0.00000 -0.00017
51 9D-1 0.00000 0.00523 0.00000 0.00000 0.00698
52 9D+2 0.00620 0.00000 -0.00027 0.00588 0.00000
53 9D-2 0.00060 0.00000 0.00501 0.00058 0.00000
54 10F 0 0.00000 -0.00050 0.00000 0.00000 -0.00066
55 10F+1 0.00004 0.00000 -0.00012 0.00004 0.00000
56 10F-1 0.00086 0.00000 -0.00001 0.00081 0.00000
57 10F+2 0.00000 -0.00091 0.00000 0.00000 -0.00121
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 -0.00002 0.00000 -0.00121 -0.00001 0.00000
60 10F-3 0.00136 0.00000 -0.00002 0.00128 0.00000
61 3 H 1S 0.02811 0.00000 -0.02109 0.03121 0.00000
62 2S 0.05356 0.00000 -0.02751 0.05768 0.00000
63 3S 0.01836 0.00000 -0.00370 0.01942 0.00000
64 4PX 0.00274 0.00000 -0.00152 0.00297 0.00000
65 4PY -0.00142 0.00000 0.00164 -0.00157 0.00000
66 4PZ 0.00000 0.00048 0.00000 0.00000 0.00065
67 5PX 0.00757 0.00000 -0.00104 0.00768 0.00000
68 5PY -0.00333 0.00000 0.00096 -0.00340 0.00000
69 5PZ 0.00000 0.00107 0.00000 0.00000 0.00142
70 6D 0 -0.00054 0.00000 0.00029 -0.00056 0.00000
71 6D+1 0.00000 0.00015 0.00000 0.00000 0.00020
72 6D-1 0.00000 -0.00013 0.00000 0.00000 -0.00017
73 6D+2 0.00082 0.00000 0.00010 0.00083 0.00000
74 6D-2 -0.00112 0.00000 0.00071 -0.00115 0.00000
11 12 13 14 15
11 7PX 0.00638
12 7PY -0.00002 0.00284
13 7PZ 0.00000 0.00000 0.01258
14 8D 0 0.00030 -0.00016 0.00000 0.00022
15 8D+1 0.00000 0.00000 -0.00012 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.00272 0.00000 0.00003
17 8D+2 -0.00017 0.00057 0.00000 0.00027 0.00000
18 8D-2 -0.00131 -0.00099 0.00000 0.00003 0.00000
19 9D 0 0.00064 -0.00003 0.00000 0.00023 0.00000
20 9D+1 0.00000 0.00000 -0.00057 0.00000 0.00001
21 9D-1 0.00000 0.00000 -0.00461 0.00000 0.00004
22 9D+2 -0.00059 0.00039 0.00000 0.00015 0.00000
23 9D-2 -0.00157 -0.00111 0.00000 0.00014 0.00000
24 10F 0 0.00000 0.00000 -0.00063 0.00000 0.00001
25 10F+1 -0.00020 0.00001 0.00000 -0.00004 0.00000
26 10F-1 0.00005 -0.00006 0.00000 -0.00004 0.00000
27 10F+2 0.00000 0.00000 -0.00092 0.00000 0.00001
28 10F-2 0.00000 0.00000 -0.00003 0.00000 0.00000
29 10F+3 -0.00075 -0.00011 0.00000 -0.00003 0.00000
30 10F-3 -0.00016 0.00005 0.00000 -0.00016 0.00000
31 2 O 1S 0.00018 0.00456 0.00000 0.00122 0.00000
32 2S 0.00016 -0.01058 0.00000 -0.00321 0.00000
33 3S 0.00009 -0.00297 0.00000 -0.00082 0.00000
34 4S 0.00036 -0.00791 0.00000 -0.00026 0.00000
35 5PX 0.02320 0.00595 0.00000 0.00053 0.00000
36 5PY -0.00059 -0.00010 0.00000 -0.00306 0.00000
37 5PZ 0.00000 0.00000 0.03255 0.00000 -0.00031
38 6PX 0.02966 0.00758 0.00000 0.00068 0.00000
39 6PY -0.00072 -0.00034 0.00000 -0.00372 0.00000
40 6PZ 0.00000 0.00000 0.04204 0.00000 -0.00041
41 7PX 0.01970 0.00615 0.00000 0.00039 0.00000
42 7PY -0.00031 -0.00034 0.00000 -0.00159 0.00000
43 7PZ 0.00000 0.00000 0.02861 0.00000 -0.00028
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46 8D-1 0.00000 0.00000 0.00120 0.00000 -0.00001
47 8D+2 0.00002 0.00006 0.00000 0.00016 0.00000
48 8D-2 0.00075 0.00008 0.00000 0.00002 0.00000
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52 9D+2 0.00001 0.00020 0.00000 0.00034 0.00000
53 9D-2 0.00199 0.00035 0.00000 0.00005 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 -0.00047 -0.00006 0.00000 -0.00001 0.00000
60 10F-3 0.00001 0.00006 0.00000 0.00008 0.00000
61 3 H 1S -0.00564 0.00791 0.00000 -0.00076 0.00000
62 2S -0.00663 0.01309 0.00000 -0.00051 0.00000
63 3S -0.00015 0.00385 0.00000 0.00002 0.00000
64 4PX -0.00038 0.00070 0.00000 -0.00004 0.00000
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66 4PZ 0.00000 0.00000 0.00033 0.00000 0.00000
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73 6D+2 0.00008 0.00015 0.00000 0.00002 0.00000
74 6D-2 0.00022 -0.00020 0.00000 -0.00001 0.00000
16 17 18 19 20
16 8D-1 0.00059
17 8D+2 0.00000 0.00064
18 8D-2 0.00000 -0.00015 0.00066
19 9D 0 0.00000 0.00028 -0.00007 0.00029
20 9D+1 0.00012 0.00000 0.00000 0.00000 0.00003
21 9D-1 0.00100 0.00000 0.00000 0.00000 0.00021
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23 9D-2 0.00000 0.00002 0.00078 0.00003 0.00000
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28 10F-2 0.00001 0.00000 0.00000 0.00000 0.00000
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69 5PZ -0.00016 0.00000 0.00000 0.00000 -0.00003
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72 6D-1 0.00002 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00007 -0.00007 0.00003 0.00000
74 6D-2 0.00000 -0.00011 0.00002 -0.00001 0.00000
21 22 23 24 25
21 9D-1 0.00169
22 9D+2 0.00000 0.00033
23 9D-2 0.00000 0.00017 0.00099
24 10F 0 0.00023 0.00000 0.00000 0.00003
25 10F+1 0.00000 -0.00001 0.00003 0.00000 0.00001
26 10F-1 0.00000 -0.00006 -0.00002 0.00000 0.00000
27 10F+2 0.00034 0.00000 0.00000 0.00005 0.00000
28 10F-2 0.00001 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00005 0.00023 0.00000 0.00002
30 10F-3 0.00000 -0.00013 -0.00010 0.00000 0.00003
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32 2S 0.00000 -0.00740 -0.00157 0.00000 0.00048
33 3S 0.00000 -0.00204 -0.00038 0.00000 0.00012
34 4S 0.00000 -0.00348 0.00030 0.00000 0.00006
35 5PX 0.00000 -0.00169 -0.00848 0.00000 -0.00070
36 5PY 0.00000 -0.00186 -0.00056 0.00000 0.00045
37 5PZ -0.01194 0.00000 0.00000 -0.00163 0.00000
38 6PX 0.00000 -0.00217 -0.01083 0.00000 -0.00089
39 6PY 0.00000 -0.00228 -0.00059 0.00000 0.00055
40 6PZ -0.01542 0.00000 0.00000 -0.00211 0.00000
41 7PX 0.00000 -0.00131 -0.00767 0.00000 -0.00059
42 7PY 0.00000 -0.00065 0.00030 0.00000 0.00024
43 7PZ -0.01049 0.00000 0.00000 -0.00143 0.00000
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45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 -0.00044 0.00000 0.00000 -0.00006 0.00000
47 8D+2 0.00000 0.00014 0.00005 0.00000 -0.00002
48 8D-2 0.00000 -0.00007 -0.00022 0.00000 -0.00002
49 9D 0 0.00000 0.00017 0.00001 0.00000 -0.00003
50 9D+1 0.00003 0.00000 0.00000 0.00000 0.00000
51 9D-1 -0.00130 0.00000 0.00000 -0.00018 0.00000
52 9D+2 0.00000 0.00030 0.00008 0.00000 -0.00005
53 9D-2 0.00000 -0.00016 -0.00066 0.00000 -0.00006
54 10F 0 0.00012 0.00000 0.00000 0.00002 0.00000
55 10F+1 0.00000 0.00001 0.00001 0.00000 0.00000
56 10F-1 0.00000 0.00005 0.00001 0.00000 -0.00001
57 10F+2 0.00023 0.00000 0.00000 0.00003 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00004 0.00015 0.00000 0.00001
60 10F-3 0.00000 0.00008 0.00002 0.00000 -0.00001
61 3 H 1S 0.00000 0.00128 -0.00213 0.00000 0.00020
62 2S 0.00000 0.00248 -0.00373 0.00000 0.00016
63 3S 0.00000 0.00056 -0.00160 0.00000 -0.00002
64 4PX 0.00000 0.00013 -0.00020 0.00000 0.00001
65 4PY 0.00000 -0.00009 0.00003 0.00000 -0.00002
66 4PZ -0.00012 0.00000 0.00000 -0.00002 0.00000
67 5PX 0.00000 0.00039 -0.00039 0.00000 -0.00003
68 5PY 0.00000 -0.00021 0.00014 0.00000 0.00001
69 5PZ -0.00026 0.00000 0.00000 -0.00004 0.00000
70 6D 0 0.00000 -0.00004 0.00001 0.00000 0.00000
71 6D+1 -0.00004 0.00000 0.00000 -0.00001 0.00000
72 6D-1 0.00003 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00003 -0.00007 0.00000 -0.00001
74 6D-2 0.00000 -0.00008 0.00000 0.00000 0.00000
26 27 28 29 30
26 10F-1 0.00001
27 10F+2 0.00000 0.00007
28 10F-2 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00009
30 10F-3 0.00003 0.00000 0.00000 0.00002 0.00013
31 2 O 1S -0.00033 0.00000 0.00000 -0.00016 -0.00125
32 2S 0.00094 0.00000 0.00000 0.00032 0.00275
33 3S 0.00025 0.00000 0.00000 0.00008 0.00070
34 4S 0.00021 0.00000 0.00000 0.00016 0.00036
35 5PX 0.00008 0.00000 0.00000 -0.00297 -0.00031
36 5PY 0.00079 0.00000 0.00000 0.00022 0.00245
37 5PZ 0.00000 -0.00238 -0.00009 0.00000 0.00000
38 6PX 0.00011 0.00000 0.00000 -0.00379 -0.00039
39 6PY 0.00096 0.00000 0.00000 0.00028 0.00299
40 6PZ 0.00000 -0.00308 -0.00012 0.00000 0.00000
41 7PX 0.00005 0.00000 0.00000 -0.00256 -0.00024
42 7PY 0.00044 0.00000 0.00000 0.00015 0.00129
43 7PZ 0.00000 -0.00210 -0.00008 0.00000 0.00000
44 8D 0 -0.00002 0.00000 0.00000 -0.00001 -0.00007
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 -0.00009 0.00000 0.00000 0.00000
47 8D+2 -0.00004 0.00000 0.00000 -0.00001 -0.00013
48 8D-2 0.00001 0.00000 0.00000 -0.00009 -0.00001
49 9D 0 -0.00005 0.00000 0.00000 -0.00002 -0.00015
50 9D+1 0.00000 0.00001 0.00000 0.00000 0.00000
51 9D-1 0.00000 -0.00026 -0.00001 0.00000 0.00000
52 9D+2 -0.00009 0.00000 0.00000 -0.00002 -0.00028
53 9D-2 0.00001 0.00000 0.00000 -0.00025 -0.00003
54 10F 0 0.00000 0.00002 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 -0.00001 0.00000 0.00000 0.00000 -0.00004
57 10F+2 0.00000 0.00004 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00006 0.00000
60 10F-3 -0.00002 0.00000 0.00000 -0.00001 -0.00006
61 3 H 1S -0.00019 0.00000 0.00000 0.00033 0.00033
62 2S -0.00045 0.00000 0.00000 0.00022 -0.00002
63 3S -0.00015 0.00000 0.00000 -0.00015 -0.00013
64 4PX -0.00002 0.00000 0.00000 0.00001 0.00001
65 4PY 0.00001 0.00000 0.00000 -0.00005 -0.00001
66 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
67 5PX -0.00009 0.00000 0.00000 -0.00006 -0.00017
68 5PY 0.00004 0.00000 0.00000 0.00000 0.00007
69 5PZ 0.00000 -0.00005 0.00000 0.00000 0.00000
70 6D 0 0.00001 0.00000 0.00000 0.00000 0.00001
71 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00001 0.00000 0.00000 0.00000
73 6D+2 -0.00001 0.00000 0.00000 -0.00002 -0.00002
74 6D-2 0.00001 0.00000 0.00000 -0.00002 0.00002
31 32 33 34 35
31 2 O 1S 1.00063
32 2S -0.12255 0.27917
33 3S 0.01088 0.07718 0.02349
34 4S -0.06678 0.17230 0.04892 0.12515
35 5PX 0.00140 -0.00385 -0.00101 -0.00391 0.09861
36 5PY 0.01252 -0.03294 -0.01111 -0.06082 -0.00676
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 6PX 0.00177 -0.00497 -0.00131 -0.00505 0.12597
39 6PY 0.01112 -0.03998 -0.01369 -0.07405 -0.00874
40 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 7PX 0.00183 -0.00499 -0.00134 -0.00453 0.08622
42 7PY 0.01652 -0.04441 -0.01364 -0.05303 -0.00653
43 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
44 8D 0 0.00020 -0.00073 -0.00016 0.00052 0.00013
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00039 -0.00102 -0.00020 0.00109 0.00023
48 8D-2 0.00001 -0.00007 -0.00002 -0.00010 0.00291
49 9D 0 0.00073 -0.00091 -0.00014 0.00147 0.00051
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00133 -0.00129 -0.00013 0.00313 0.00060
53 9D-2 0.00004 -0.00022 -0.00006 -0.00031 0.00809
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00002 -0.00003 -0.00001 0.00000 -0.00015
56 10F-1 0.00036 -0.00062 -0.00014 0.00014 0.00010
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00004 -0.00003 -0.00001 0.00006 -0.00187
60 10F-3 0.00044 -0.00077 -0.00017 0.00035 0.00017
61 3 H 1S 0.00309 -0.00778 -0.00218 -0.00615 -0.00201
62 2S 0.01087 -0.02372 -0.00629 -0.01124 0.00597
63 3S 0.00073 -0.00117 -0.00013 0.00233 0.00884
64 4PX 0.00064 -0.00136 -0.00036 -0.00076 0.00024
65 4PY -0.00028 0.00064 0.00018 0.00041 0.00103
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00288 -0.00603 -0.00155 -0.00171 0.00272
68 5PY -0.00193 0.00382 0.00101 0.00166 -0.00056
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 -0.00023 0.00061 0.00017 0.00028 0.00007
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00029 -0.00053 -0.00013 -0.00010 0.00061
74 6D-2 -0.00046 0.00099 0.00026 0.00034 0.00039
36 37 38 39 40
36 5PY 0.09937
37 5PZ 0.00000 0.08424
38 6PX -0.00854 0.00000 0.16092
39 6PY 0.12147 0.00000 -0.01104 0.14851
40 6PZ 0.00000 0.10881 0.00000 0.00000 0.14055
41 7PX -0.00711 0.00000 0.11013 -0.00918 0.00000
42 7PY 0.06780 0.00000 -0.00826 0.08296 0.00000
43 7PZ 0.00000 0.07403 0.00000 0.00000 0.09563
44 8D 0 -0.00215 0.00000 0.00017 -0.00262 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00310 0.00000 0.00000 0.00401
47 8D+2 -0.00387 0.00000 0.00028 -0.00473 0.00000
48 8D-2 -0.00001 0.00000 0.00372 -0.00002 0.00000
49 9D 0 -0.00481 0.00000 0.00065 -0.00589 0.00000
50 9D+1 0.00000 -0.00023 0.00000 0.00000 -0.00029
51 9D-1 0.00000 0.00916 0.00000 0.00000 0.01183
52 9D+2 -0.00914 0.00000 0.00076 -0.01118 0.00000
53 9D-2 -0.00021 0.00000 0.01034 -0.00028 0.00000
54 10F 0 0.00000 -0.00087 0.00000 0.00000 -0.00113
55 10F+1 -0.00004 0.00000 -0.00020 -0.00005 0.00000
56 10F-1 -0.00115 0.00000 0.00013 -0.00140 0.00000
57 10F+2 0.00000 -0.00159 0.00000 0.00000 -0.00205
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 -0.00005 0.00000 -0.00239 -0.00006 0.00000
60 10F-3 -0.00187 0.00000 0.00021 -0.00229 0.00000
61 3 H 1S -0.01010 0.00000 -0.00265 -0.01302 0.00000
62 2S -0.02759 0.00000 0.00748 -0.03479 0.00000
63 3S -0.01391 0.00000 0.01124 -0.01733 0.00000
64 4PX -0.00123 0.00000 0.00029 -0.00156 0.00000
65 4PY 0.00053 0.00000 0.00133 0.00068 0.00000
66 4PZ 0.00000 0.00085 0.00000 0.00000 0.00109
67 5PX -0.00594 0.00000 0.00346 -0.00736 0.00000
68 5PY 0.00209 0.00000 -0.00071 0.00260 0.00000
69 5PZ 0.00000 0.00186 0.00000 0.00000 0.00241
70 6D 0 0.00031 0.00000 0.00009 0.00039 0.00000
71 6D+1 0.00000 0.00027 0.00000 0.00000 0.00034
72 6D-1 0.00000 -0.00022 0.00000 0.00000 -0.00029
73 6D+2 -0.00069 0.00000 0.00077 -0.00085 0.00000
74 6D-2 0.00079 0.00000 0.00050 0.00098 0.00000
41 42 43 44 45
41 7PX 0.07579
42 7PY -0.00678 0.04860
43 7PZ 0.00000 0.00000 0.06506
44 8D 0 0.00014 -0.00133 0.00000 0.00005
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00273 0.00000 0.00000
47 8D+2 0.00025 -0.00244 0.00000 0.00010 0.00000
48 8D-2 0.00251 -0.00003 0.00000 0.00000 0.00000
49 9D 0 0.00055 -0.00311 0.00000 0.00012 0.00000
50 9D+1 0.00000 0.00000 -0.00020 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00805 0.00000 0.00000
52 9D+2 0.00068 -0.00589 0.00000 0.00022 0.00000
53 9D-2 0.00702 -0.00025 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 -0.00077 0.00000 0.00000
55 10F+1 -0.00013 -0.00002 0.00000 0.00000 0.00000
56 10F-1 0.00011 -0.00070 0.00000 0.00003 0.00000
57 10F+2 0.00000 0.00000 -0.00140 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 -0.00162 -0.00001 0.00000 0.00000 0.00000
60 10F-3 0.00018 -0.00116 0.00000 0.00005 0.00000
61 3 H 1S 0.00164 -0.00959 0.00000 0.00019 0.00000
62 2S 0.01063 -0.02180 0.00000 0.00063 0.00000
63 3S 0.00925 -0.01073 0.00000 0.00029 0.00000
64 4PX 0.00050 -0.00100 0.00000 0.00003 0.00000
65 4PY 0.00072 0.00046 0.00000 -0.00001 0.00000
66 4PZ 0.00000 0.00000 0.00074 0.00000 0.00000
67 5PX 0.00288 -0.00388 0.00000 0.00016 0.00000
68 5PY -0.00074 0.00129 0.00000 -0.00006 0.00000
69 5PZ 0.00000 0.00000 0.00164 0.00000 0.00000
70 6D 0 0.00002 0.00019 0.00000 -0.00001 0.00000
71 6D+1 0.00000 0.00000 0.00023 0.00000 0.00000
72 6D-1 0.00000 0.00000 -0.00019 0.00000 0.00000
73 6D+2 0.00058 -0.00046 0.00000 0.00002 0.00000
74 6D-2 0.00024 0.00051 0.00000 -0.00002 0.00000
46 47 48 49 50
46 8D-1 0.00011
47 8D+2 0.00000 0.00017
48 8D-2 0.00000 0.00000 0.00009
49 9D 0 0.00000 0.00021 0.00000 0.00026
50 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00034 0.00000 0.00000 0.00000 -0.00002
52 9D+2 0.00000 0.00039 0.00000 0.00048 0.00000
53 9D-2 0.00000 0.00001 0.00025 0.00002 0.00000
54 10F 0 -0.00003 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
56 10F-1 0.00000 0.00005 0.00000 0.00006 0.00000
57 10F+2 -0.00006 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 -0.00006 0.00000 0.00000
60 10F-3 0.00000 0.00008 0.00000 0.00010 0.00000
61 3 H 1S 0.00000 0.00038 -0.00041 0.00081 0.00000
62 2S 0.00000 0.00119 -0.00038 0.00198 0.00000
63 3S 0.00000 0.00054 0.00010 0.00083 0.00000
64 4PX 0.00000 0.00005 -0.00002 0.00009 0.00000
65 4PY 0.00000 -0.00002 0.00005 -0.00004 0.00000
66 4PZ 0.00003 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00029 0.00003 0.00039 0.00000
68 5PY 0.00000 -0.00011 0.00001 -0.00016 0.00000
69 5PZ 0.00007 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 -0.00002 0.00001 -0.00002 0.00000
71 6D+1 0.00001 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00003 0.00001 0.00004 0.00000
74 6D-2 0.00000 -0.00004 0.00002 -0.00005 0.00000
51 52 53 54 55
51 9D-1 0.00100
52 9D+2 0.00000 0.00091
53 9D-2 0.00000 0.00001 0.00067
54 10F 0 -0.00009 0.00000 0.00000 0.00001
55 10F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
56 10F-1 0.00000 0.00012 0.00000 0.00000 0.00000
57 10F+2 -0.00017 0.00000 0.00000 0.00002 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00001 -0.00016 0.00000 0.00000
60 10F-3 0.00000 0.00019 0.00001 0.00000 0.00000
61 3 H 1S 0.00000 0.00121 -0.00068 0.00000 0.00005
62 2S 0.00000 0.00321 -0.00035 0.00000 0.00007
63 3S 0.00000 0.00140 0.00048 0.00000 0.00001
64 4PX 0.00000 0.00015 -0.00002 0.00000 0.00000
65 4PY 0.00000 -0.00007 0.00011 0.00000 0.00000
66 4PZ 0.00009 0.00000 0.00000 -0.00001 0.00000
67 5PX 0.00000 0.00068 0.00014 0.00000 0.00000
68 5PY 0.00000 -0.00027 -0.00001 0.00000 0.00000
69 5PZ 0.00020 0.00000 0.00000 -0.00002 0.00000
70 6D 0 0.00000 -0.00004 0.00001 0.00000 0.00000
71 6D+1 0.00003 0.00000 0.00000 0.00000 0.00000
72 6D-1 -0.00002 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00008 0.00004 0.00000 0.00000
74 6D-2 0.00000 -0.00010 0.00005 0.00000 0.00000
56 57 58 59 60
56 10F-1 0.00002
57 10F+2 0.00000 0.00003
58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00004
60 10F-3 0.00003 0.00000 0.00000 0.00000 0.00004
61 3 H 1S 0.00016 0.00000 0.00000 0.00023 0.00026
62 2S 0.00044 0.00000 0.00000 0.00021 0.00070
63 3S 0.00018 0.00000 0.00000 -0.00007 0.00030
64 4PX 0.00002 0.00000 0.00000 0.00001 0.00003
65 4PY -0.00001 0.00000 0.00000 -0.00003 -0.00001
66 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
67 5PX 0.00010 0.00000 0.00000 -0.00002 0.00015
68 5PY -0.00004 0.00000 0.00000 -0.00001 -0.00006
69 5PZ 0.00000 -0.00004 0.00000 0.00000 0.00000
70 6D 0 -0.00001 0.00000 0.00000 0.00000 -0.00001
71 6D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00001 0.00000 0.00000 -0.00001 0.00002
74 6D-2 -0.00001 0.00000 0.00000 -0.00001 -0.00002
61 62 63 64 65
61 3 H 1S 0.02949
62 2S 0.04638 0.07595
63 3S 0.01297 0.02234 0.00747
64 4PX 0.00249 0.00403 0.00117 0.00021
65 4PY -0.00157 -0.00241 -0.00061 -0.00013 0.00009
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00412 0.00762 0.00252 0.00039 -0.00020
68 5PY -0.00205 -0.00366 -0.00110 -0.00019 0.00011
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 -0.00039 -0.00066 -0.00018 -0.00003 0.00002
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00039 0.00076 0.00028 0.00004 -0.00002
74 6D-2 -0.00078 -0.00132 -0.00036 -0.00007 0.00005
66 67 68 69 70
66 4PZ 0.00001
67 5PX 0.00000 0.00102
68 5PY 0.00000 -0.00046 0.00022
69 5PZ 0.00002 0.00000 0.00000 0.00004
70 6D 0 0.00000 -0.00008 0.00004 0.00000 0.00001
71 6D+1 0.00000 0.00000 0.00000 0.00001 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00011 -0.00005 0.00000 -0.00001
74 6D-2 0.00000 -0.00015 0.00007 0.00000 0.00001
71 72 73 74
71 6D+1 0.00000
72 6D-1 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00001
74 6D-2 0.00000 0.00000 -0.00001 0.00003
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 1.98899
2 2S -0.02030 0.45243
3 3S 0.01921 0.08180 0.02901
4 4S -0.01239 0.20346 0.03154 0.26969
5 5PX 0.00000 0.00000 0.00000 0.00000 0.11108
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 0.09090
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 0.01596
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 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 -0.00002 0.00000 -0.00026 0.00000
62 2S 0.00003 -0.00142 -0.00011 -0.00160 -0.00025
63 3S -0.00002 0.00062 0.00012 0.00381 -0.00062
64 4PX 0.00000 0.00000 0.00000 -0.00003 0.00000
65 4PY 0.00000 0.00000 0.00000 -0.00002 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00001 -0.00043 -0.00003 -0.00031 -0.00002
68 5PY 0.00001 -0.00049 -0.00004 -0.00048 -0.00004
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 -0.00001 0.00000 -0.00001 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00001 0.00000 0.00001 0.00000
74 6D-2 0.00000 -0.00002 0.00000 -0.00002 0.00000
36 37 38 39 40
36 5PY 0.20119
37 5PZ 0.00000 0.16848
38 6PX 0.00000 0.00000 0.37345
39 6PY 0.14757 0.00000 0.00000 0.30054
40 6PZ 0.00000 0.13061 0.00000 0.00000 0.28110
41 7PX 0.00000 0.00000 0.18132 0.00000 0.00000
42 7PY 0.02830 0.00000 0.00000 0.11027 0.00000
43 7PZ 0.00000 0.03023 0.00000 0.00000 0.12440
44 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 -0.00004 -0.00009 0.00000
62 2S -0.00038 0.00000 -0.00210 -0.00326 0.00000
63 3S -0.00043 0.00000 -0.00349 -0.00244 0.00000
64 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
65 4PY 0.00000 0.00000 0.00001 -0.00001 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX -0.00012 0.00000 -0.00009 -0.00096 0.00000
68 5PY -0.00006 0.00000 -0.00029 -0.00046 0.00000
69 5PZ 0.00000 0.00001 0.00000 0.00000 0.00010
70 6D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00001 0.00002 0.00000
74 6D-2 0.00000 0.00000 0.00000 -0.00004 0.00000
41 42 43 44 45
41 7PX 0.21788
42 7PY 0.00000 0.10093
43 7PZ 0.00000 0.00000 0.13013
44 8D 0 0.00000 0.00000 0.00000 0.00011
45 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.00012 0.00000
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S -0.00152 -0.00138 0.00000 0.00000 0.00000
62 2S -0.01168 -0.00793 0.00000 0.00000 0.00000
63 3S -0.01150 -0.00333 0.00000 0.00000 0.00000
64 4PX 0.00000 -0.00011 0.00000 0.00000 0.00000
65 4PY -0.00001 -0.00004 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00004 0.00000 0.00000
67 5PX 0.00010 -0.00150 0.00000 0.00000 0.00000
68 5PY -0.00096 -0.00045 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00038 0.00000 0.00000
70 6D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00002 0.00000 0.00000
73 6D+2 0.00004 0.00002 0.00000 0.00000 0.00000
74 6D-2 0.00000 -0.00006 0.00000 0.00000 0.00000
46 47 48 49 50
46 8D-1 0.00023
47 8D+2 0.00000 0.00034
48 8D-2 0.00000 0.00000 0.00019
49 9D 0 0.00000 0.00000 0.00000 0.00053
50 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.00034 0.00000 0.00000 0.00000 0.00000
52 9D+2 0.00000 0.00040 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00025 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000
62 2S 0.00000 -0.00001 0.00001 -0.00014 0.00000
63 3S 0.00000 0.00000 0.00000 -0.00003 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 -0.00001 0.00000 -0.00003 0.00000
68 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 9D-1 0.00199
52 9D+2 0.00000 0.00183
53 9D-2 0.00000 0.00000 0.00135
54 10F 0 0.00000 0.00000 0.00000 0.00002
55 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
61 3 H 1S 0.00000 -0.00002 0.00002 0.00000 0.00000
62 2S 0.00000 -0.00026 0.00005 0.00000 0.00000
63 3S 0.00000 -0.00007 -0.00004 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 -0.00011 -0.00001 0.00000 0.00000
68 5PY 0.00000 -0.00003 0.00000 0.00000 0.00000
69 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
56 57 58 59 60
56 10F-1 0.00003
57 10F+2 0.00000 0.00006
58 10F-2 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00007
60 10F-3 0.00000 0.00000 0.00000 0.00000 0.00009
61 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
62 2S -0.00001 0.00000 0.00000 0.00001 0.00000
63 3S 0.00000 0.00000 0.00000 0.00000 0.00000
64 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 3 H 1S 0.06836
62 2S 0.08182 0.20873
63 3S 0.01648 0.07057 0.05020
64 4PX 0.00000 0.00000 0.00000 0.00043
65 4PY 0.00000 0.00000 0.00000 0.00000 0.00023
66 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 5PX 0.00000 0.00000 0.00000 0.00049 0.00000
68 5PY 0.00000 0.00000 0.00000 0.00000 0.00018
69 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 4PZ 0.00002
67 5PX 0.00000 0.00204
68 5PY 0.00000 0.00000 0.00062
69 5PZ 0.00002 0.00000 0.00000 0.00008
70 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
71 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
72 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
74 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
71 72 73 74
71 6D+1 0.00000
72 6D-1 0.00000 0.00000
73 6D+2 0.00000 0.00000 0.00003
74 6D-2 0.00000 0.00000 0.00000 0.00006
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.96492 0.98272 0.98220 0.00053
2 2S 0.84704 0.46094 0.38610 0.07484
3 3S 0.18306 0.09872 0.08433 0.01439
4 4S 0.40393 0.26316 0.14077 0.12240
5 5PX 0.25754 0.18379 0.07374 0.11005
6 5PY 0.32822 0.17936 0.14886 0.03051
7 5PZ 0.13666 0.06833 0.06833 0.00000
8 6PX 0.49517 0.34705 0.14812 0.19893
9 6PY 0.42285 0.23406 0.18880 0.04526
10 6PZ 0.28731 0.14365 0.14365 0.00000
11 7PX 0.18861 0.14157 0.04704 0.09453
12 7PY 0.07296 0.04452 0.02844 0.01609
13 7PZ 0.12907 0.06454 0.06454 0.00000
14 8D 0 0.00372 0.00202 0.00169 0.00033
15 8D+1 0.00001 0.00001 0.00001 0.00000
16 8D-1 0.00923 0.00461 0.00461 0.00000
17 8D+2 0.01088 0.00547 0.00541 0.00006
18 8D-2 0.01599 0.01051 0.00548 0.00503
19 9D 0 0.00488 0.00228 0.00260 -0.00031
20 9D+1 0.00010 0.00005 0.00005 0.00000
21 9D-1 0.03461 0.01731 0.01731 0.00000
22 9D+2 0.01164 0.00577 0.00587 -0.00010
23 9D-2 0.04859 0.03424 0.01434 0.01990
24 10F 0 0.00172 0.00086 0.00086 0.00000
25 10F+1 0.00040 0.00020 0.00020 0.00000
26 10F-1 0.00075 0.00037 0.00038 0.00000
27 10F+2 0.00320 0.00160 0.00160 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00527 0.00288 0.00239 0.00048
30 10F-3 0.00289 0.00143 0.00146 -0.00003
31 2 O 1S 1.96273 0.98138 0.98136 0.00002
32 2S 1.01292 0.50694 0.50598 0.00096
33 3S 0.23818 0.11927 0.11891 0.00036
34 4S 0.53435 0.26592 0.26843 -0.00251
35 5PX 0.46196 0.26186 0.20010 0.06176
36 5PY 0.42260 0.21359 0.20901 0.00458
37 5PZ 0.34960 0.17480 0.17480 0.00000
38 6PX 0.77489 0.42817 0.34672 0.08144
39 6PY 0.70975 0.35719 0.35256 0.00463
40 6PZ 0.63207 0.31603 0.31603 0.00000
41 7PX 0.43506 0.22859 0.20647 0.02212
42 7PY 0.26361 0.12838 0.13523 -0.00685
43 7PZ 0.39852 0.19926 0.19926 0.00000
44 8D 0 0.00065 0.00033 0.00032 0.00001
45 8D+1 0.00000 0.00000 0.00000 0.00000
46 8D-1 0.00132 0.00066 0.00066 0.00000
47 8D+2 0.00205 0.00103 0.00102 0.00001
48 8D-2 0.00110 0.00060 0.00050 0.00010
49 9D 0 0.00246 0.00121 0.00125 -0.00004
50 9D+1 0.00000 0.00000 0.00000 0.00000
51 9D-1 0.01262 0.00631 0.00631 0.00000
52 9D+2 0.00896 0.00442 0.00454 -0.00012
53 9D-2 0.00875 0.00439 0.00436 0.00004
54 10F 0 0.00023 0.00011 0.00011 0.00000
55 10F+1 0.00002 0.00001 0.00001 0.00001
56 10F-1 0.00032 0.00017 0.00016 0.00001
57 10F+2 0.00055 0.00028 0.00028 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00073 0.00039 0.00034 0.00005
60 10F-3 0.00069 0.00035 0.00035 0.00000
61 3 H 1S 0.24517 0.13713 0.10804 0.02909
62 2S 0.51457 0.28890 0.22567 0.06323
63 3S 0.10669 0.05686 0.04983 0.00702
64 4PX 0.00552 0.00274 0.00278 -0.00003
65 4PY 0.00256 0.00148 0.00109 0.00039
66 4PZ 0.00036 0.00018 0.00018 0.00000
67 5PX 0.01255 0.00614 0.00640 -0.00026
68 5PY -0.00008 0.00041 -0.00049 0.00090
69 5PZ 0.00260 0.00130 0.00130 0.00000
70 6D 0 0.00023 0.00011 0.00012 -0.00001
71 6D+1 0.00013 0.00006 0.00006 0.00000
72 6D-1 0.00010 0.00005 0.00005 0.00000
73 6D+2 0.00100 0.00058 0.00042 0.00016
74 6D-2 0.00072 0.00040 0.00032 0.00008
Condensed to atoms (all electrons):
1 2 3
1 C 4.963318 0.629380 0.278504
2 O 0.629380 7.663639 -0.056329
3 H 0.278504 -0.056329 0.669934
Atomic-Atomic Spin Densities.
1 2 3
1 C 0.991193 -0.147607 -0.110716
2 O -0.147607 0.321503 -0.007336
3 H -0.110716 -0.007336 0.218622
Mulliken charges and spin densities:
1 2
1 C 0.128799 0.732870
2 O -0.236690 0.166560
3 H 0.107891 0.100570
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.236690 0.833440
2 O -0.236690 0.166560
Electronic spatial extent (au): <R**2>= 50.3748
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.8917 Y= 1.9764 Z= 0.0000 Tot= 2.1682
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.2296 YY= -11.3249 ZZ= -10.8762
XY= -1.0108 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0860 YY= -0.1813 ZZ= 0.2674
XY= -1.0108 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -1.2022 YYY= -1.7431 ZZZ= 0.0000 XYY= -1.6229
XXY= -0.3622 XXZ= 0.0000 XZZ= -0.1321 YZZ= -0.6320
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -14.1560 YYYY= -38.7052 ZZZZ= -9.3949 XXXY= 1.0290
XXXZ= 0.0000 YYYX= 0.1900 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.4368 XXZZ= -4.0631 YYZZ= -7.9229
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6861
N-N= 2.648830242808D+01 E-N=-3.201252840243D+02 KE= 1.131062461223D+02
Symmetry A' KE= 1.093968590265D+02
Symmetry A" KE= 3.709387095814D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.614025 29.195275
2 O -11.357849 16.027729
3 O -1.457366 2.775904
4 O -0.854465 1.831709
5 O -0.706450 2.012944
6 O -0.643600 1.854694
7 O -0.579675 2.020377
8 O -0.379951 1.668981
9 V 0.113309 1.335056
10 V 0.159667 0.493930
11 V 0.270572 0.656420
12 V 0.403780 0.851376
13 V 0.443053 1.188867
14 V 0.466177 0.948810
15 V 0.569573 1.546870
16 V 0.680113 1.372370
17 V 0.733128 1.074136
18 V 0.749753 1.855322
19 V 0.803758 1.728222
20 V 0.847104 1.812578
21 V 0.876919 1.367898
22 V 0.983836 1.432562
23 V 1.085571 1.661297
24 V 1.193299 1.555119
25 V 1.258509 2.061730
26 V 1.332604 2.811483
27 V 1.568491 2.777507
28 V 1.639053 3.184949
29 V 1.857590 2.402459
30 V 1.863478 2.624455
31 V 2.180495 3.365538
32 V 2.200207 3.991349
33 V 2.278739 3.304102
34 V 2.321730 4.577619
35 V 2.438806 3.562676
36 V 2.543143 4.314911
37 V 2.782652 4.134566
38 V 2.875009 3.469823
39 V 2.971450 3.856471
40 V 3.002403 3.715133
41 V 3.146499 4.145520
42 V 3.205244 4.312524
43 V 3.236685 4.335147
44 V 3.298114 4.114586
45 V 3.441729 5.079046
46 V 3.507797 5.257215
47 V 3.520909 4.713932
48 V 3.602529 5.286715
49 V 3.704885 4.781577
50 V 3.884775 4.915558
51 V 4.080061 5.604810
52 V 4.099222 4.704760
53 V 4.179162 7.088325
54 V 4.505068 8.130260
55 V 4.624431 7.544254
56 V 4.771125 7.378658
57 V 4.902268 5.551209
58 V 5.036855 6.057185
59 V 5.137225 6.766007
60 V 5.541932 8.065954
61 V 5.594222 6.486267
62 V 5.601463 6.890158
63 V 6.022435 7.029582
64 V 6.110734 7.531072
65 V 6.597900 9.917759
66 V 6.643960 8.588914
67 V 6.798977 9.308688
68 V 6.801646 9.320987
69 V 6.989160 8.920494
70 V 7.267657 9.350668
71 V 7.345733 9.371186
72 V 7.501465 10.416650
73 V 9.418236 23.617046
74 V 12.734574 31.639552
Total kinetic energy from orbitals= 1.147752275010D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.37216 418.37366 149.28612 139.55443
2 O(17) 0.02575 -15.61026 -5.57013 -5.20702
3 H(1) 0.05178 231.44433 82.58509 77.20152
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.486025 -0.116039 -0.369986
2 Atom 0.793938 -0.319117 -0.474822
3 Atom 0.026235 0.009187 -0.035422
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.449350 0.000000 0.000000
2 Atom 0.347023 0.000000 0.000000
3 Atom -0.035665 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.3700 -49.649 -17.716 -16.561 0.0000 0.0000 1.0000
1 C(13) Bbb -0.3559 -47.755 -17.040 -15.929 -0.4709 0.8822 0.0000
Bcc 0.7259 97.403 34.756 32.490 0.8822 0.4709 0.0000
Baa -0.4748 34.358 12.260 11.461 0.0000 0.0000 1.0000
2 O(17) Bbb -0.4184 30.278 10.804 10.100 -0.2752 0.9614 0.0000
Bcc 0.8933 -64.636 -23.064 -21.560 0.9614 0.2752 0.0000
Baa -0.0354 -18.899 -6.744 -6.304 0.0000 0.0000 1.0000
3 H(1) Bbb -0.0190 -10.115 -3.609 -3.374 0.6195 0.7850 0.0000
Bcc 0.0544 29.015 10.353 9.678 0.7850 -0.6195 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 03:43:09 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\C1H1O1(2)\LOOS\27-Mar-201
9\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\C\O,1,1.17621067\H
,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2-A'\HF=-
113.2867026\MP2=-113.661669\MP3=-113.6591173\PUHF=-113.2867026\PMP2-0=
-113.661669\MP4SDQ=-113.6687106\CCSD=-113.6667721\CCSD(T)=-113.6840405
\RMSD=3.673e-09\PG=CS [SG(C1H1O1)]\\@
WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY.
IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY
AND HAVE ALL THE WORRY.
Job cpu time: 0 days 0 hours 0 minutes 52.6 seconds.
File lengths (MBytes): RWF= 162 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 03:43:09 2019.
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