loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
bc3956a69f
srDFT_G2/Ref/Molecules/g09/CH3Cl.out

2155 lines
131 KiB
Plaintext
Raw Normal View History

g09 output files
2019-03-26 09:43:27 +01:00
Entering Gaussian System, Link 0=g09
Input=CH3Cl.inp
Output=CH3Cl.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39849.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39850.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
25-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:47:31 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
Cl 1 CCl
H 1 CH 2 HCCl
H 1 CH 2 HCCl 3 120. 0
H 1 CH 2 HCCl 3 240. 0
Variables:
CCl 1.79886
CH 1.08881
HCCl 108.3078
NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5
IAtWgt= 12 35 1 1 1
AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250
NucSpn= 0 3 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 17 0 0.000000 0.000000 1.798856
3 1 0 1.033698 0.000000 -0.342019
4 1 0 -0.516849 -0.895209 -0.342019
5 1 0 -0.516849 0.895209 -0.342019
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 Cl 1.798856 0.000000
3 H 1.088811 2.377369 0.000000
4 H 1.088811 2.377369 1.790418 0.000000
5 H 1.088811 2.377369 1.790418 1.790418 0.000000
Stoichiometry CH3Cl
Framework group C3V[C3(CCl),3SGV(H)]
Deg. of freedom 3
Full point group C3V NOp 6
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 -1.136712
2 17 0 0.000000 0.000000 0.662145
3 1 0 0.000000 1.033698 -1.478731
4 1 0 0.895209 -0.516849 -1.478731
5 1 0 -0.895209 -0.516849 -1.478731
---------------------------------------------------------------------
Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532
Leave Link 202 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 87 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 -2.148073696472
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 -2.148073696472
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 -2.148073696472
0.5500000000D+00 0.1000000000D+01
Atom Cl2 Shell 7 S 9 bf 15 - 15 0.000000000000 0.000000000000 1.251272403095
0.1279000000D+06 0.2408031561D-03
0.1917000000D+05 0.1868281399D-02
0.4363000000D+04 0.9694154040D-02
0.1236000000D+04 0.3925828587D-01
0.4036000000D+03 0.1257356400D+00
0.1457000000D+03 0.2988351996D+00
0.5681000000D+02 0.4208754485D+00
0.2323000000D+02 0.2365405891D+00
0.6644000000D+01 0.2173229091D-01
Atom Cl2 Shell 8 S 8 bf 16 - 16 0.000000000000 0.000000000000 1.251272403095
0.4363000000D+04 -0.5509651144D-04
0.1236000000D+04 -0.1827052095D-03
0.4036000000D+03 -0.3349963673D-02
0.1457000000D+03 -0.1551112657D-01
0.5681000000D+02 -0.8105480450D-01
0.2323000000D+02 -0.6242986825D-01
0.6644000000D+01 0.5017502668D+00
0.2575000000D+01 0.6035924775D+00
Atom Cl2 Shell 9 S 8 bf 17 - 17 0.000000000000 0.000000000000 1.251272403095
0.4363000000D+04 -0.8775576945D-05
0.1236000000D+04 0.3255402581D-04
0.1457000000D+03 0.1779675118D-02
0.5681000000D+02 0.5055938978D-02
0.2323000000D+02 0.1351339040D-01
0.6644000000D+01 -0.1324943422D+00
0.2575000000D+01 -0.4360576759D+00
0.5371000000D+00 0.1237601371D+01
Atom Cl2 Shell 10 S 1 bf 18 - 18 0.000000000000 0.000000000000 1.251272403095
0.1938000000D+00 0.1000000000D+01
Atom Cl2 Shell 11 P 6 bf 19 - 21 0.000000000000 0.000000000000 1.251272403095
0.4176000000D+03 0.5264464995D-02
0.9833000000D+02 0.3986808520D-01
0.3104000000D+02 0.1648068774D+00
0.1119000000D+02 0.3876806852D+00
0.4249000000D+01 0.4575650195D+00
0.1624000000D+01 0.1513597742D+00
Atom Cl2 Shell 12 P 6 bf 22 - 24 0.000000000000 0.000000000000 1.251272403095
0.9833000000D+02 0.1400555738D-03
0.3104000000D+02 -0.3104349717D-02
0.1119000000D+02 -0.7983955198D-02
0.4249000000D+01 -0.4288879095D-01
0.1624000000D+01 0.1968140533D+00
0.5322000000D+00 0.8722929134D+00
Atom Cl2 Shell 13 P 1 bf 25 - 27 0.000000000000 0.000000000000 1.251272403095
0.1620000000D+00 0.1000000000D+01
Atom Cl2 Shell 14 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.251272403095
0.6000000000D+00 0.1000000000D+01
Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 1.953407058067 -2.794396224594
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 1.953407058067 -2.794396224594
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 17 P 1 bf 35 - 37 0.000000000000 1.953407058067 -2.794396224594
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 18 S 3 bf 38 - 38 1.691700136218 -0.976703529034 -2.794396224594
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 19 S 1 bf 39 - 39 1.691700136218 -0.976703529034 -2.794396224594
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 20 P 1 bf 40 - 42 1.691700136218 -0.976703529034 -2.794396224594
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 21 S 3 bf 43 - 43 -1.691700136218 -0.976703529034 -2.794396224594
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 22 S 1 bf 44 - 44 -1.691700136218 -0.976703529034 -2.794396224594
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 23 P 1 bf 45 - 47 -1.691700136218 -0.976703529034 -2.794396224594
0.7270000000D+00 0.1000000000D+01
There are 34 symmetry adapted cartesian basis functions of A' symmetry.
There are 15 symmetry adapted cartesian basis functions of A" symmetry.
There are 32 symmetry adapted basis functions of A' symmetry.
There are 15 symmetry adapted basis functions of A" symmetry.
47 basis functions, 125 primitive gaussians, 49 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 50.9927639643 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= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 47 RedAO= T EigKep= 2.37D-02 NBF= 32 15
NBsUse= 47 1.00D-06 EigRej= -1.00D+00 NBFU= 32 15
Leave Link 302 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -498.761337407081
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
(A1) (E) (E)
Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1)
(E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1)
(A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E)
(E)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Mon Mar 25 23:47:31 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1544690.
IVT= 26587 IEndB= 26587 NGot= 33554432 MDV= 32873607
LenX= 32873607 LenY= 32870765
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= 1128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -499.043267668794
DIIS: error= 4.29D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -499.043267668794 IErMin= 1 ErrMin= 4.29D-02
ErrMax= 4.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-01 BMatP= 1.07D-01
IDIUse=3 WtCom= 5.71D-01 WtEn= 4.29D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.700 Goal= None Shift= 0.000
GapD= 0.700 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.89D-03 MaxDP=9.66D-02 OVMax= 1.26D-01
Cycle 2 Pass 1 IDiag 1:
E= -499.104424073472 Delta-E= -0.061156404678 Rises=F Damp=F
DIIS: error= 1.37D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -499.104424073472 IErMin= 2 ErrMin= 1.37D-02
ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-02 BMatP= 1.07D-01
IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01
Coeff-Com: 0.208D+00 0.792D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.179D+00 0.821D+00
Gap= 0.613 Goal= None Shift= 0.000
RMSDP=2.15D-03 MaxDP=2.92D-02 DE=-6.12D-02 OVMax= 4.04D-02
Cycle 3 Pass 1 IDiag 1:
E= -499.116889169509 Delta-E= -0.012465096037 Rises=F Damp=F
DIIS: error= 2.90D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -499.116889169509 IErMin= 3 ErrMin= 2.90D-03
ErrMax= 2.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-04 BMatP= 1.35D-02
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.90D-02
Coeff-Com: -0.208D-01 0.151D+00 0.870D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.202D-01 0.146D+00 0.874D+00
Gap= 0.602 Goal= None Shift= 0.000
RMSDP=5.40D-04 MaxDP=7.68D-03 DE=-1.25D-02 OVMax= 1.37D-02
Cycle 4 Pass 1 IDiag 1:
E= -499.117768805675 Delta-E= -0.000879636166 Rises=F Damp=F
DIIS: error= 5.13D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -499.117768805675 IErMin= 4 ErrMin= 5.13D-04
ErrMax= 5.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-05 BMatP= 7.45D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.13D-03
Coeff-Com: -0.178D-02-0.314D-01-0.340D-01 0.107D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.177D-02-0.312D-01-0.339D-01 0.107D+01
Gap= 0.600 Goal= None Shift= 0.000
RMSDP=9.40D-05 MaxDP=1.03D-03 DE=-8.80D-04 OVMax= 1.99D-03
Cycle 5 Pass 1 IDiag 1:
E= -499.117793420968 Delta-E= -0.000024615293 Rises=F Damp=F
DIIS: error= 9.54D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -499.117793420968 IErMin= 5 ErrMin= 9.54D-05
ErrMax= 9.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-07 BMatP= 1.41D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.131D-02-0.820D-02-0.476D-01-0.141D+00 0.120D+01
Coeff: 0.131D-02-0.820D-02-0.476D-01-0.141D+00 0.120D+01
Gap= 0.600 Goal= None Shift= 0.000
RMSDP=4.21D-05 MaxDP=6.37D-04 DE=-2.46D-05 OVMax= 1.00D-03
Cycle 6 Pass 1 IDiag 1:
E= -499.117796002404 Delta-E= -0.000002581436 Rises=F Damp=F
DIIS: error= 2.58D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -499.117796002404 IErMin= 6 ErrMin= 2.58D-05
ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-08 BMatP= 9.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.431D-03 0.383D-02 0.192D-01 0.999D-02-0.427D+00 0.139D+01
Coeff: -0.431D-03 0.383D-02 0.192D-01 0.999D-02-0.427D+00 0.139D+01
Gap= 0.600 Goal= None Shift= 0.000
RMSDP=1.12D-05 MaxDP=1.73D-04 DE=-2.58D-06 OVMax= 2.68D-04
Cycle 7 Pass 1 IDiag 1:
E= -499.117796148959 Delta-E= -0.000000146555 Rises=F Damp=F
DIIS: error= 6.46D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -499.117796148959 IErMin= 7 ErrMin= 6.46D-06
ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 4.49D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.548D-04 0.539D-03 0.292D-02 0.558D-02-0.692D-01 0.448D-01
Coeff-Com: 0.102D+01
Coeff: -0.548D-04 0.539D-03 0.292D-02 0.558D-02-0.692D-01 0.448D-01
Coeff: 0.102D+01
Gap= 0.600 Goal= None Shift= 0.000
RMSDP=1.91D-06 MaxDP=2.32D-05 DE=-1.47D-07 OVMax= 3.82D-05
Cycle 8 Pass 1 IDiag 1:
E= -499.117796153441 Delta-E= -0.000000004482 Rises=F Damp=F
DIIS: error= 1.34D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -499.117796153441 IErMin= 8 ErrMin= 1.34D-06
ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 1.88D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.191D-04-0.260D-03-0.117D-02-0.453D-03 0.296D-01-0.983D-01
Coeff-Com: -0.389D-01 0.111D+01
Coeff: 0.191D-04-0.260D-03-0.117D-02-0.453D-03 0.296D-01-0.983D-01
Coeff: -0.389D-01 0.111D+01
Gap= 0.600 Goal= None Shift= 0.000
RMSDP=5.29D-07 MaxDP=5.23D-06 DE=-4.48D-09 OVMax= 9.84D-06
Cycle 9 Pass 1 IDiag 1:
E= -499.117796153701 Delta-E= -0.000000000259 Rises=F Damp=F
DIIS: error= 1.93D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -499.117796153701 IErMin= 9 ErrMin= 1.93D-07
ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 1.00D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.172D-05 0.310D-04 0.120D-03-0.239D-03-0.252D-02 0.140D-01
Coeff-Com: -0.228D-01-0.165D+00 0.118D+01
Coeff: -0.172D-05 0.310D-04 0.120D-03-0.239D-03-0.252D-02 0.140D-01
Coeff: -0.228D-01-0.165D+00 0.118D+01
Gap= 0.600 Goal= None Shift= 0.000
RMSDP=7.09D-08 MaxDP=6.04D-07 DE=-2.59D-10 OVMax= 1.09D-06
Cycle 10 Pass 1 IDiag 1:
E= -499.117796153704 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 1.19D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -499.117796153704 IErMin=10 ErrMin= 1.19D-08
ErrMax= 1.19D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-14 BMatP= 1.65D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.531D-07-0.167D-05-0.562D-05 0.357D-04 0.954D-04-0.113D-02
Coeff-Com: 0.397D-02 0.129D-01-0.174D+00 0.116D+01
Coeff: 0.531D-07-0.167D-05-0.562D-05 0.357D-04 0.954D-04-0.113D-02
Coeff: 0.397D-02 0.129D-01-0.174D+00 0.116D+01
Gap= 0.600 Goal= None Shift= 0.000
RMSDP=4.63D-09 MaxDP=4.61D-08 DE=-3.52D-12 OVMax= 5.32D-08
SCF Done: E(ROHF) = -499.117796154 A.U. after 10 cycles
NFock= 10 Conv=0.46D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.990844462170D+02 PE=-1.288592551846D+03 EE= 2.393975455109D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:47:32 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.22D-01 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.80D-04
Largest core mixing into a valence orbital is 1.00D-04
Largest valence mixing into a core orbital is 2.80D-04
Largest core mixing into a valence orbital is 1.00D-04
Range of M.O.s used for correlation: 7 47
NBasis= 47 NAE= 13 NBE= 13 NFC= 6 NFV= 0
NROrb= 41 NOA= 7 NOB= 7 NVA= 34 NVB= 34
Singles contribution to E2= -0.2330600257D-15
Leave Link 801 at Mon Mar 25 23:47:32 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 33328085
LASXX= 104568 LTotXX= 104568 LenRXX= 221076
LTotAB= 116508 MaxLAS= 303933 LenRXY= 0
NonZer= 325644 LenScr= 917504 LnRSAI= 303933
LnScr1= 786432 LExtra= 0 Total= 2228945
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 7 LenV= 33328085
LASXX= 104568 LTotXX= 104568 LenRXX= 184976
LTotAB= 80408 MaxLAS= 303933 LenRXY= 0
NonZer= 289544 LenScr= 786432 LnRSAI= 303933
LnScr1= 786432 LExtra= 0 Total= 2061773
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1242979007D-01 E2= -0.3367799255D-01
alpha-beta T2 = 0.7716476036D-01 E2= -0.2177630060D+00
beta-beta T2 = 0.1242979007D-01 E2= -0.3367799255D-01
ANorm= 0.1049773471D+01
E2 = -0.2851189911D+00 EUMP2 = -0.49940291514476D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.49911779615D+03 E(PMP2)= -0.49940291514D+03
Leave Link 804 at Mon Mar 25 23:47:33 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 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=1475649.
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= 1128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.32228545D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 5.9764877D-02 conv= 1.00D-05.
RLE energy= -0.2798802939
E3= -0.26891792D-01 EROMP3= -0.49942980694D+03
E4(SDQ)= -0.28282611D-02 ROMP4(SDQ)= -0.49943263520D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.27978224 E(Corr)= -499.39757839
NORM(A)= 0.10478455D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.9500354D-01 conv= 1.00D-05.
RLE energy= -0.2849390911
DE(Corr)= -0.30621541 E(CORR)= -499.42401156 Delta=-2.64D-02
NORM(A)= 0.10495228D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.3835401D-01 conv= 1.00D-05.
RLE energy= -0.3009494173
DE(Corr)= -0.30746239 E(CORR)= -499.42525855 Delta=-1.25D-03
NORM(A)= 0.10558073D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.6625229D-01 conv= 1.00D-05.
RLE energy= -0.3158207591
DE(Corr)= -0.31135360 E(CORR)= -499.42914976 Delta=-3.89D-03
NORM(A)= 0.10629670D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.1633460D-02 conv= 1.00D-05.
RLE energy= -0.3149530127
DE(Corr)= -0.31528525 E(CORR)= -499.43308141 Delta=-3.93D-03
NORM(A)= 0.10625906D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.8484624D-03 conv= 1.00D-05.
RLE energy= -0.3151209764
DE(Corr)= -0.31507235 E(CORR)= -499.43286851 Delta= 2.13D-04
NORM(A)= 0.10626904D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.8416737D-04 conv= 1.00D-05.
RLE energy= -0.3151199731
DE(Corr)= -0.31512012 E(CORR)= -499.43291627 Delta=-4.78D-05
NORM(A)= 0.10626909D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.3182568D-04 conv= 1.00D-05.
RLE energy= -0.3151200379
DE(Corr)= -0.31512035 E(CORR)= -499.43291651 Delta=-2.34D-07
NORM(A)= 0.10626907D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.5176515D-05 conv= 1.00D-05.
RLE energy= -0.3151199395
DE(Corr)= -0.31511988 E(CORR)= -499.43291603 Delta= 4.72D-07
NORM(A)= 0.10626908D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.1999154D-05 conv= 1.00D-05.
RLE energy= -0.3151199861
DE(Corr)= -0.31511996 E(CORR)= -499.43291611 Delta=-7.79D-08
NORM(A)= 0.10626908D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.1798206D-06 conv= 1.00D-05.
RLE energy= -0.3151199845
DE(Corr)= -0.31511997 E(CORR)= -499.43291613 Delta=-1.55D-08
NORM(A)= 0.10626908D+01
CI/CC converged in 11 iterations to DelEn=-1.55D-08 Conv= 1.00D-07 ErrA1= 3.18D-06 Conv= 1.00D-05
Largest amplitude= 4.92D-02
Time for triples= 7.82 seconds.
T4(CCSD)= -0.73150631D-02
T5(CCSD)= 0.17685914D-03
CCSD(T)= -0.49944005433D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:47:59 2019, MaxMem= 33554432 cpu: 12.3
(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 (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
(A1) (E) (E)
Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E)
(E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1)
(A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E)
(E)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -104.81653 -11.29948 -10.54305 -8.01061 -8.00722
Alpha occ. eigenvalues -- -8.00722 -1.12221 -0.91504 -0.61590 -0.61590
Alpha occ. eigenvalues -- -0.53867 -0.43234 -0.43234
Alpha virt. eigenvalues -- 0.16719 0.22236 0.24289 0.24289 0.58337
Alpha virt. eigenvalues -- 0.58337 0.59416 0.72547 0.78393 0.78393
Alpha virt. eigenvalues -- 0.84729 0.84729 0.85630 0.93402 0.93402
Alpha virt. eigenvalues -- 0.97806 1.00752 1.00752 1.24205 1.34430
Alpha virt. eigenvalues -- 1.34430 1.49407 1.64071 1.84751 1.84751
Alpha virt. eigenvalues -- 1.93997 1.99703 1.99703 2.16349 2.40576
Alpha virt. eigenvalues -- 2.40576 2.72961 2.75325 2.75325
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (A1)--O (A1)--O (E)--O
Eigenvalues -- -104.81653 -11.29948 -10.54305 -8.01061 -8.00722
1 1 C 1S 0.00000 0.99737 -0.00023 0.00014 0.00000
2 2S -0.00004 0.01803 -0.00047 -0.00011 0.00000
3 3S 0.00021 -0.00870 0.00327 0.00009 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00006
6 4PZ -0.00001 0.00043 -0.00008 -0.00029 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 -0.00031
9 5PZ 0.00017 -0.00055 0.00292 -0.00012 0.00000
10 6D 0 -0.00001 -0.00049 -0.00042 -0.00026 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00009
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 Cl 1S 1.00143 -0.00004 -0.27920 -0.00148 0.00000
16 2S -0.00496 0.00004 1.03689 0.00542 0.00000
17 3S 0.00086 -0.00017 0.03632 -0.00080 0.00000
18 4S -0.00067 0.00156 -0.01389 0.00033 0.00000
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 0.99971
21 5PZ -0.00005 0.00004 -0.00482 0.99911 0.00000
22 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 0.00049
24 6PZ -0.00001 -0.00029 -0.00124 0.00234 0.00000
25 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 0.00145
27 7PZ 0.00017 -0.00075 0.00327 0.00071 0.00000
28 8D 0 -0.00002 -0.00010 -0.00021 -0.00033 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00029
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 3 H 1S -0.00003 0.00012 -0.00048 -0.00004 0.00010
34 2S 0.00002 0.00133 0.00059 -0.00001 -0.00003
35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 3PY 0.00000 0.00028 -0.00006 0.00002 -0.00001
37 3PZ -0.00001 -0.00012 -0.00012 0.00002 -0.00008
38 4 H 1S -0.00003 0.00012 -0.00048 -0.00004 -0.00005
39 2S 0.00002 0.00133 0.00059 -0.00001 0.00002
40 3PX 0.00000 0.00024 -0.00005 0.00001 0.00002
41 3PY 0.00000 -0.00014 0.00003 -0.00001 0.00003
42 3PZ -0.00001 -0.00012 -0.00012 0.00002 0.00004
43 5 H 1S -0.00003 0.00012 -0.00048 -0.00004 -0.00005
44 2S 0.00002 0.00133 0.00059 -0.00001 0.00002
45 3PX 0.00000 -0.00024 0.00005 -0.00001 -0.00002
46 3PY 0.00000 -0.00014 0.00003 -0.00001 0.00003
47 3PZ -0.00001 -0.00012 -0.00012 0.00002 0.00004
6 7 8 9 10
(E)--O (A1)--O (A1)--O (E)--O (E)--O
Eigenvalues -- -8.00722 -1.12221 -0.91504 -0.61590 -0.61590
1 1 C 1S 0.00000 -0.10494 0.15479 0.00000 0.00000
2 2S 0.00000 0.20996 -0.31904 0.00000 0.00000
3 3S 0.00000 0.12494 -0.23915 0.00000 0.00000
4 4PX 0.00006 0.00000 0.00000 0.42089 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42089
6 4PZ 0.00000 0.07695 0.09429 0.00000 0.00000
7 5PX -0.00031 0.00000 0.00000 0.19259 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.19259
9 5PZ 0.00000 0.02134 0.03316 0.00000 0.00000
10 6D 0 0.00000 0.02119 0.00845 0.00000 0.00000
11 6D+1 0.00009 0.00000 0.00000 -0.00104 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00104
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.02141
14 6D-2 -0.00001 0.00000 0.00000 -0.02141 0.00000
15 2 Cl 1S 0.00000 0.06825 0.04476 0.00000 0.00000
16 2S 0.00000 -0.24982 -0.16232 0.00000 0.00000
17 3S 0.00000 0.40348 0.27276 0.00000 0.00000
18 4S 0.00000 0.43598 0.33018 0.00000 0.00000
19 5PX 0.99971 0.00000 0.00000 -0.08005 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 -0.08005
21 5PZ 0.00000 0.03926 -0.04223 0.00000 0.00000
22 6PX 0.00049 0.00000 0.00000 0.19088 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 0.19088
24 6PZ 0.00000 -0.08498 0.09632 0.00000 0.00000
25 7PX 0.00145 0.00000 0.00000 0.11383 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 0.11383
27 7PZ 0.00000 -0.03210 0.04834 0.00000 0.00000
28 8D 0 0.00000 0.02724 -0.02021 0.00000 0.00000
29 8D+1 -0.00029 0.00000 0.00000 -0.02644 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02644
31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00162
32 8D-2 0.00000 0.00000 0.00000 -0.00162 0.00000
33 3 H 1S 0.00000 0.08160 -0.18258 0.00000 0.33686
34 2S 0.00000 0.00444 -0.02027 0.00000 0.10222
35 3PX 0.00004 0.00000 0.00000 0.01227 0.00000
36 3PY 0.00000 -0.01236 0.02272 0.00000 -0.02032
37 3PZ 0.00000 0.00552 -0.00498 0.00000 0.00854
38 4 H 1S 0.00009 0.08160 -0.18258 0.29173 -0.16843
39 2S -0.00003 0.00444 -0.02027 0.08853 -0.05111
40 3PX 0.00001 -0.01070 0.01968 -0.01217 0.01411
41 3PY 0.00002 0.00618 -0.01136 0.01411 0.00412
42 3PZ -0.00007 0.00552 -0.00498 0.00739 -0.00427
43 5 H 1S -0.00009 0.08160 -0.18258 -0.29173 -0.16843
44 2S 0.00003 0.00444 -0.02027 -0.08853 -0.05111
45 3PX 0.00001 0.01070 -0.01968 -0.01217 -0.01411
46 3PY -0.00002 0.00618 -0.01136 -0.01411 0.00412
47 3PZ 0.00007 0.00552 -0.00498 -0.00739 -0.00427
11 12 13 14 15
(A1)--O (E)--O (E)--O (A1)--V (A1)--V
Eigenvalues -- -0.53867 -0.43234 -0.43234 0.16719 0.22236
1 1 C 1S 0.00274 0.00000 0.00000 -0.13572 0.00077
2 2S -0.00668 0.00000 0.00000 0.13918 0.04991
3 3S -0.05571 0.00000 0.00000 2.15873 -0.53670
4 4PX 0.00000 -0.14936 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.14936 0.00000 0.00000
6 4PZ -0.34772 0.00000 0.00000 0.11024 0.37846
7 5PX 0.00000 -0.06645 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.06645 0.00000 0.00000
9 5PZ -0.16955 0.00000 0.00000 0.13541 1.24400
10 6D 0 -0.03964 0.00000 0.00000 -0.01157 -0.00605
11 6D+1 0.00000 0.02742 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.02742 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.01064 0.00000 0.00000
14 6D-2 0.00000 0.01064 0.00000 0.00000 0.00000
15 2 Cl 1S 0.01408 0.00000 0.00000 -0.00724 -0.02353
16 2S -0.05843 0.00000 0.00000 0.05625 0.11990
17 3S 0.07926 0.00000 0.00000 -0.00405 -0.10823
18 4S 0.20396 0.00000 0.00000 -0.37990 -0.85228
19 5PX 0.00000 -0.25374 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 -0.25374 0.00000 0.00000
21 5PZ -0.21206 0.00000 0.00000 -0.08407 -0.11080
22 6PX 0.00000 0.61559 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 0.61559 0.00000 0.00000
24 6PZ 0.50413 0.00000 0.00000 0.19690 0.25184
25 7PX 0.00000 0.49642 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 0.49642 0.00000 0.00000
27 7PZ 0.30123 0.00000 0.00000 0.51446 0.88798
28 8D 0 -0.05843 0.00000 0.00000 0.06627 0.05683
29 8D+1 0.00000 -0.00511 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 -0.00511 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00165 0.00000 0.00000
32 8D-2 0.00000 0.00165 0.00000 0.00000 0.00000
33 3 H 1S 0.09736 0.00000 -0.15814 -0.01396 0.02844
34 2S 0.05194 0.00000 -0.08631 -0.84987 0.62678
35 3PX 0.00000 -0.00500 0.00000 0.00000 0.00000
36 3PY -0.00941 0.00000 0.00590 0.01307 -0.00603
37 3PZ -0.00597 0.00000 -0.00333 0.00211 0.01180
38 4 H 1S 0.09736 -0.13696 0.07907 -0.01396 0.02844
39 2S 0.05194 -0.07475 0.04316 -0.84987 0.62678
40 3PX -0.00815 0.00317 -0.00472 0.01132 -0.00522
41 3PY 0.00471 -0.00472 -0.00227 -0.00654 0.00301
42 3PZ -0.00597 -0.00288 0.00166 0.00211 0.01180
43 5 H 1S 0.09736 0.13696 0.07907 -0.01396 0.02844
44 2S 0.05194 0.07475 0.04316 -0.84987 0.62678
45 3PX 0.00815 0.00317 0.00472 -0.01132 0.00522
46 3PY 0.00471 0.00472 -0.00227 -0.00654 0.00301
47 3PZ -0.00597 0.00288 0.00166 0.00211 0.01180
16 17 18 19 20
(E)--V (E)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 0.24289 0.24289 0.58337 0.58337 0.59416
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01739
2 2S 0.00000 0.00000 0.00000 0.00000 -0.21533
3 3S 0.00000 0.00000 0.00000 0.00000 0.05877
4 4PX -0.30546 0.00000 0.00000 -0.26342 0.00000
5 4PY 0.00000 -0.30546 -0.26342 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 -0.70322
7 5PX -1.41712 0.00000 0.00000 1.14889 0.00000
8 5PY 0.00000 -1.41712 1.14889 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 1.29641
10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.10353
11 6D+1 0.00406 0.00000 0.00000 0.09408 0.00000
12 6D-1 0.00000 0.00406 0.09408 0.00000 0.00000
13 6D+2 0.00000 0.01268 0.13558 0.00000 0.00000
14 6D-2 0.01268 0.00000 0.00000 0.13558 0.00000
15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00489
16 2S 0.00000 0.00000 0.00000 0.00000 0.00358
17 3S 0.00000 0.00000 0.00000 0.00000 -0.06093
18 4S 0.00000 0.00000 0.00000 0.00000 -0.46961
19 5PX -0.00262 0.00000 0.00000 0.05860 0.00000
20 5PY 0.00000 -0.00262 0.05860 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00091
22 6PX -0.00367 0.00000 0.00000 -0.18070 0.00000
23 6PY 0.00000 -0.00367 -0.18070 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.09311
25 7PX 0.14854 0.00000 0.00000 -0.18226 0.00000
26 7PY 0.00000 0.14854 -0.18226 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.04162
28 8D 0 0.00000 0.00000 0.00000 0.00000 -0.35757
29 8D+1 0.03789 0.00000 0.00000 -0.20966 0.00000
30 8D-1 0.00000 0.03789 -0.20966 0.00000 0.00000
31 8D+2 0.00000 -0.02374 0.03152 0.00000 0.00000
32 8D-2 -0.02374 0.00000 0.00000 0.03152 0.00000
33 3 H 1S 0.00000 0.06287 -0.75337 0.00000 0.26593
34 2S 0.00000 2.11109 0.12414 0.00000 -0.01254
35 3PX 0.00045 0.00000 0.00000 0.04692 0.00000
36 3PY 0.00000 -0.02292 -0.02588 0.00000 0.00030
37 3PZ 0.00000 0.00956 0.01677 0.00000 -0.01292
38 4 H 1S 0.05445 -0.03144 0.37668 -0.65244 0.26593
39 2S 1.82826 -1.05555 -0.06207 0.10750 -0.01254
40 3PX -0.01708 0.01012 0.03152 -0.00768 0.00026
41 3PY 0.01012 -0.00539 0.02872 0.03152 -0.00015
42 3PZ 0.00828 -0.00478 -0.00838 0.01452 -0.01292
43 5 H 1S -0.05445 -0.03144 0.37668 0.65244 0.26593
44 2S -1.82826 -1.05555 -0.06207 -0.10750 -0.01254
45 3PX -0.01708 -0.01012 -0.03152 -0.00768 -0.00026
46 3PY -0.01012 -0.00539 0.02872 -0.03152 -0.00015
47 3PZ -0.00828 -0.00478 -0.00838 -0.01452 -0.01292
21 22 23 24 25
(A1)--V (E)--V (E)--V (E)--V (E)--V
Eigenvalues -- 0.72547 0.78393 0.78393 0.84729 0.84729
1 1 C 1S -0.01167 0.00000 0.00000 0.00000 0.00000
2 2S -0.17247 0.00000 0.00000 0.00000 0.00000
3 3S 0.80377 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.20161 0.00000 -0.82970
5 4PY 0.00000 0.20161 0.00000 -0.82970 0.00000
6 4PZ -0.33661 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 -0.56560 0.00000 1.80879
8 5PY 0.00000 -0.56560 0.00000 1.80879 0.00000
9 5PZ 0.77889 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.18998 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 -0.03580 0.00000 -0.25841
12 6D-1 0.00000 -0.03580 0.00000 -0.25841 0.00000
13 6D+2 0.00000 0.04097 0.00000 -0.22683 0.00000
14 6D-2 0.00000 0.00000 0.04097 0.00000 -0.22683
15 2 Cl 1S -0.03250 0.00000 0.00000 0.00000 0.00000
16 2S 0.02058 0.00000 0.00000 0.00000 0.00000
17 3S -0.37998 0.00000 0.00000 0.00000 0.00000
18 4S -0.28977 0.00000 0.00000 0.00000 0.00000
19 5PX 0.00000 0.00000 0.28557 0.00000 0.05068
20 5PY 0.00000 0.28557 0.00000 0.05068 0.00000
21 5PZ 0.25853 0.00000 0.00000 0.00000 0.00000
22 6PX 0.00000 0.00000 -1.15092 0.00000 -0.21158
23 6PY 0.00000 -1.15092 0.00000 -0.21158 0.00000
24 6PZ -1.01558 0.00000 0.00000 0.00000 0.00000
25 7PX 0.00000 0.00000 1.26511 0.00000 0.06826
26 7PY 0.00000 1.26511 0.00000 0.06826 0.00000
27 7PZ 1.53618 0.00000 0.00000 0.00000 0.00000
28 8D 0 -0.02023 0.00000 0.00000 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.18602 0.00000 0.15199
30 8D-1 0.00000 0.18602 0.00000 0.15199 0.00000
31 8D+2 0.00000 -0.01534 0.00000 0.12764 0.00000
32 8D-2 0.00000 0.00000 -0.01534 0.00000 0.12764
33 3 H 1S -0.13505 -0.00514 0.00000 0.26775 0.00000
34 2S 0.13759 0.19833 0.00000 -1.71952 0.00000
35 3PX 0.00000 0.00000 0.01106 0.00000 -0.04309
36 3PY -0.04995 -0.03187 0.00000 0.24747 0.00000
37 3PZ -0.04463 0.07319 0.00000 -0.11175 0.00000
38 4 H 1S -0.13505 0.00257 -0.00445 -0.13387 0.23187
39 2S 0.13759 -0.09916 0.17176 0.85976 -1.48915
40 3PX -0.04326 0.01859 -0.02114 -0.12582 0.17483
41 3PY 0.02498 0.00033 0.01859 0.02955 -0.12582
42 3PZ -0.04463 -0.03660 0.06339 0.05587 -0.09678
43 5 H 1S -0.13505 0.00257 0.00445 -0.13387 -0.23187
44 2S 0.13759 -0.09916 -0.17176 0.85976 1.48915
45 3PX 0.04326 -0.01859 -0.02114 0.12582 0.17483
46 3PY 0.02498 0.00033 -0.01859 0.02955 0.12582
47 3PZ -0.04463 -0.03660 -0.06339 0.05587 0.09678
26 27 28 29 30
(A1)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 0.85630 0.93402 0.93402 0.97806 1.00752
1 1 C 1S 0.07582 0.00000 0.00000 -0.00969 0.00000
2 2S -0.60280 0.00000 0.00000 -0.60759 0.00000
3 3S 1.12369 0.00000 0.00000 1.45253 0.00000
4 4PX 0.00000 0.11307 0.00000 0.00000 0.09638
5 4PY 0.00000 0.00000 0.11307 0.00000 0.00000
6 4PZ 0.23831 0.00000 0.00000 0.46624 0.00000
7 5PX 0.00000 0.07989 0.00000 0.00000 -0.48303
8 5PY 0.00000 0.00000 0.07989 0.00000 0.00000
9 5PZ -0.00213 0.00000 0.00000 -1.32455 0.00000
10 6D 0 -0.06077 0.00000 0.00000 -0.21811 0.00000
11 6D+1 0.00000 -0.28742 0.00000 0.00000 0.12321
12 6D-1 0.00000 0.00000 -0.28742 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.25600 0.00000 0.00000
14 6D-2 0.00000 0.25600 0.00000 0.00000 0.03016
15 2 Cl 1S 0.04228 0.00000 0.00000 -0.08883 0.00000
16 2S 0.08860 0.00000 0.00000 -0.24870 0.00000
17 3S 0.65832 0.00000 0.00000 -1.47687 0.00000
18 4S -0.76446 0.00000 0.00000 2.17318 0.00000
19 5PX 0.00000 -0.05832 0.00000 0.00000 0.01465
20 5PY 0.00000 0.00000 -0.05832 0.00000 0.00000
21 5PZ 0.11387 0.00000 0.00000 -0.01153 0.00000
22 6PX 0.00000 0.22597 0.00000 0.00000 -0.05897
23 6PY 0.00000 0.00000 0.22597 0.00000 0.00000
24 6PZ -0.45287 0.00000 0.00000 0.05710 0.00000
25 7PX 0.00000 -0.21454 0.00000 0.00000 0.11117
26 7PY 0.00000 0.00000 -0.21454 0.00000 0.00000
27 7PZ 0.56004 0.00000 0.00000 -0.54470 0.00000
28 8D 0 0.14005 0.00000 0.00000 -0.37390 0.00000
29 8D+1 0.00000 0.65660 0.00000 0.00000 -0.21991
30 8D-1 0.00000 0.00000 0.65660 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.26176 0.00000 0.00000
32 8D-2 0.00000 0.26176 0.00000 0.00000 0.95181
33 3 H 1S 0.53630 0.00000 -0.22812 -0.00279 0.00000
34 2S -0.46091 0.00000 0.22206 -0.67906 0.00000
35 3PX 0.00000 0.16847 0.00000 0.00000 -0.07020
36 3PY 0.17253 0.00000 -0.07526 0.10018 0.00000
37 3PZ -0.04297 0.00000 -0.09796 0.00450 0.00000
38 4 H 1S 0.53630 -0.19756 0.11406 -0.00279 0.09641
39 2S -0.46091 0.19231 -0.11103 -0.67906 0.28652
40 3PX 0.14941 -0.01433 0.10553 0.08676 -0.03563
41 3PY -0.08626 0.10553 0.10754 -0.05009 -0.01996
42 3PZ -0.04297 -0.08483 0.04898 0.00450 0.01795
43 5 H 1S 0.53630 0.19756 0.11406 -0.00279 -0.09641
44 2S -0.46091 -0.19231 -0.11103 -0.67906 -0.28652
45 3PX -0.14941 -0.01433 -0.10553 -0.08676 -0.03563
46 3PY -0.08626 -0.10553 0.10754 -0.05009 0.01996
47 3PZ -0.04297 0.08483 0.04898 0.00450 -0.01795
31 32 33 34 35
(E)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 1.00752 1.24205 1.34430 1.34430 1.49407
1 1 C 1S 0.00000 -0.05143 0.00000 0.00000 -0.12310
2 2S 0.00000 -1.66818 0.00000 0.00000 -0.96689
3 3S 0.00000 3.61858 0.00000 0.00000 3.62389
4 4PX 0.00000 0.00000 0.00000 -0.06515 0.00000
5 4PY 0.09638 0.00000 -0.06515 0.00000 0.00000
6 4PZ 0.00000 -0.41707 0.00000 0.00000 0.19825
7 5PX 0.00000 0.00000 0.00000 0.63205 0.00000
8 5PY -0.48303 0.00000 0.63205 0.00000 0.00000
9 5PZ 0.00000 0.14580 0.00000 0.00000 0.52832
10 6D 0 0.00000 0.01241 0.00000 0.00000 -0.19064
11 6D+1 0.00000 0.00000 0.00000 0.37054 0.00000
12 6D-1 0.12321 0.00000 0.37054 0.00000 0.00000
13 6D+2 0.03016 0.00000 -0.19466 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 -0.19466 0.00000
15 2 Cl 1S 0.00000 -0.00832 0.00000 0.00000 0.07959
16 2S 0.00000 0.02415 0.00000 0.00000 0.32580
17 3S 0.00000 -0.07671 0.00000 0.00000 1.47942
18 4S 0.00000 -0.48078 0.00000 0.00000 -2.63331
19 5PX 0.00000 0.00000 0.00000 -0.03762 0.00000
20 5PY 0.01465 0.00000 -0.03762 0.00000 0.00000
21 5PZ 0.00000 -0.09148 0.00000 0.00000 0.06143
22 6PX 0.00000 0.00000 0.00000 0.19472 0.00000
23 6PY -0.05897 0.00000 0.19472 0.00000 0.00000
24 6PZ 0.00000 0.43360 0.00000 0.00000 -0.32715
25 7PX 0.00000 0.00000 0.00000 -0.43956 0.00000
26 7PY 0.11117 0.00000 -0.43956 0.00000 0.00000
27 7PZ 0.00000 -0.04072 0.00000 0.00000 1.45053
28 8D 0 0.00000 0.44532 0.00000 0.00000 -0.64246
29 8D+1 0.00000 0.00000 0.00000 0.62617 0.00000
30 8D-1 -0.21991 0.00000 0.62617 0.00000 0.00000
31 8D+2 0.95181 0.00000 0.05134 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.05134 0.00000
33 3 H 1S 0.11133 -0.37581 -0.18751 0.00000 -0.58566
34 2S 0.33084 -0.60272 -0.21080 0.00000 -0.24387
35 3PX 0.00000 0.00000 0.00000 -0.11447 0.00000
36 3PY -0.02411 0.06643 0.14097 0.00000 -0.01097
37 3PZ 0.02073 -0.03746 0.41180 0.00000 0.07793
38 4 H 1S -0.05566 -0.37581 0.09375 -0.16239 -0.58566
39 2S -0.16542 -0.60272 0.10540 -0.18255 -0.24387
40 3PX -0.01996 0.05753 -0.11061 0.07711 -0.00950
41 3PY -0.05868 -0.03321 -0.05061 -0.11061 0.00548
42 3PZ -0.01036 -0.03746 -0.20590 0.35663 0.07793
43 5 H 1S -0.05566 -0.37581 0.09375 0.16239 -0.58566
44 2S -0.16542 -0.60272 0.10540 0.18255 -0.24387
45 3PX 0.01996 -0.05753 0.11061 0.07711 0.00950
46 3PY -0.05868 -0.03321 -0.05061 0.11061 0.00548
47 3PZ -0.01036 -0.03746 -0.20590 -0.35663 0.07793
36 37 38 39 40
(A2)--V (E)--V (E)--V (A1)--V (E)--V
Eigenvalues -- 1.64071 1.84751 1.84751 1.93997 1.99703
1 1 C 1S 0.00000 0.00000 0.00000 0.06039 0.00000
2 2S 0.00000 0.00000 0.00000 0.25408 0.00000
3 3S 0.00000 0.00000 0.00000 -1.56356 0.00000
4 4PX 0.00000 -0.08786 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.08786 0.00000 0.15404
6 4PZ 0.00000 0.00000 0.00000 -0.18838 0.00000
7 5PX 0.00000 1.28526 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 1.28526 0.00000 0.17831
9 5PZ 0.00000 0.00000 0.00000 -1.58492 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.81319 0.00000
11 6D+1 0.00000 -0.11565 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.11565 0.00000 0.79015
13 6D+2 0.00000 0.00000 -0.47590 0.00000 0.50314
14 6D-2 0.00000 -0.47590 0.00000 0.00000 0.00000
15 2 Cl 1S 0.00000 0.00000 0.00000 -0.02474 0.00000
16 2S 0.00000 0.00000 0.00000 -0.25645 0.00000
17 3S 0.00000 0.00000 0.00000 -0.67704 0.00000
18 4S 0.00000 0.00000 0.00000 2.17187 0.00000
19 5PX 0.00000 -0.00314 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 -0.00314 0.00000 0.02659
21 5PZ 0.00000 0.00000 0.00000 0.11430 0.00000
22 6PX 0.00000 0.03419 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 0.03419 0.00000 -0.08470
24 6PZ 0.00000 0.00000 0.00000 -0.42775 0.00000
25 7PX 0.00000 -0.28982 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 -0.28982 0.00000 -0.04037
27 7PZ 0.00000 0.00000 0.00000 -0.95792 0.00000
28 8D 0 0.00000 0.00000 0.00000 0.69352 0.00000
29 8D+1 0.00000 0.21803 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.21803 0.00000 0.28773
31 8D+2 0.00000 0.00000 0.01832 0.00000 -0.06655
32 8D-2 0.00000 0.01832 0.00000 0.00000 0.00000
33 3 H 1S 0.00000 0.00000 -0.71164 -0.07377 0.41569
34 2S 0.00000 0.00000 -0.29290 0.00143 -0.36730
35 3PX 0.60208 -0.49958 0.00000 0.00000 0.00000
36 3PY 0.00000 0.00000 -0.42599 -0.01505 0.06807
37 3PZ 0.00000 0.00000 -0.29078 0.40110 -0.60150
38 4 H 1S 0.00000 -0.61630 0.35582 -0.07377 -0.20784
39 2S 0.00000 -0.25366 0.14645 0.00143 0.18365
40 3PX -0.30104 -0.44439 -0.03186 -0.01303 -0.17593
41 3PY -0.52142 -0.03186 -0.48118 0.00752 -0.23665
42 3PZ 0.00000 -0.25183 0.14539 0.40110 0.30075
43 5 H 1S 0.00000 0.61630 0.35582 -0.07377 -0.20784
44 2S 0.00000 0.25366 0.14645 0.00143 0.18365
45 3PX -0.30104 -0.44439 0.03186 0.01303 0.17593
46 3PY 0.52142 0.03186 -0.48118 0.00752 -0.23665
47 3PZ 0.00000 0.25183 0.14539 0.40110 0.30075
41 42 43 44 45
(E)--V (A1)--V (E)--V (E)--V (A1)--V
Eigenvalues -- 1.99703 2.16349 2.40576 2.40576 2.72961
1 1 C 1S 0.00000 -0.00891 0.00000 0.00000 -0.03394
2 2S 0.00000 0.08576 0.00000 0.00000 1.39538
3 3S 0.00000 0.23234 0.00000 0.00000 1.28290
4 4PX 0.15404 0.00000 0.00000 0.16725 0.00000
5 4PY 0.00000 0.00000 0.16725 0.00000 0.00000
6 4PZ 0.00000 -0.16928 0.00000 0.00000 -0.64692
7 5PX 0.17831 0.00000 0.00000 0.47855 0.00000
8 5PY 0.00000 0.00000 0.47855 0.00000 0.00000
9 5PZ 0.00000 -0.42572 0.00000 0.00000 -0.49822
10 6D 0 0.00000 0.92028 0.00000 0.00000 -0.76387
11 6D+1 0.79015 0.00000 0.00000 -0.75524 0.00000
12 6D-1 0.00000 0.00000 -0.75524 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.90053 0.00000 0.00000
14 6D-2 0.50314 0.00000 0.00000 0.90053 0.00000
15 2 Cl 1S 0.00000 -0.00707 0.00000 0.00000 -0.00140
16 2S 0.00000 0.01548 0.00000 0.00000 -0.04736
17 3S 0.00000 -0.07278 0.00000 0.00000 -0.08021
18 4S 0.00000 0.08027 0.00000 0.00000 0.35004
19 5PX 0.02659 0.00000 0.00000 -0.01970 0.00000
20 5PY 0.00000 0.00000 -0.01970 0.00000 0.00000
21 5PZ 0.00000 -0.04036 0.00000 0.00000 0.02964
22 6PX -0.08470 0.00000 0.00000 0.06953 0.00000
23 6PY 0.00000 0.00000 0.06953 0.00000 0.00000
24 6PZ 0.00000 0.15038 0.00000 0.00000 -0.12496
25 7PX -0.04037 0.00000 0.00000 -0.05399 0.00000
26 7PY 0.00000 0.00000 -0.05399 0.00000 0.00000
27 7PZ 0.00000 0.02756 0.00000 0.00000 -0.14365
28 8D 0 0.00000 -0.27077 0.00000 0.00000 0.14801
29 8D+1 0.28773 0.00000 0.00000 -0.12572 0.00000
30 8D-1 0.00000 0.00000 -0.12572 0.00000 0.00000
31 8D+2 0.00000 0.00000 -0.05584 0.00000 0.00000
32 8D-2 -0.06655 0.00000 0.00000 -0.05584 0.00000
33 3 H 1S 0.00000 0.07969 -0.00667 0.00000 -0.80801
34 2S 0.00000 -0.12620 -0.31878 0.00000 -0.36066
35 3PX -0.33822 0.00000 0.00000 -0.89423 0.00000
36 3PY 0.00000 0.28315 0.24694 0.00000 0.88707
37 3PZ 0.00000 0.59522 0.45269 0.00000 -0.32039
38 4 H 1S 0.36000 0.07969 0.00333 -0.00577 -0.80801
39 2S -0.31809 -0.12620 0.15939 -0.27607 -0.36066
40 3PX -0.03350 0.24522 -0.49414 -0.03835 0.76823
41 3PY -0.17593 -0.14158 -0.60894 -0.49414 -0.44354
42 3PZ -0.52092 0.59522 -0.22634 0.39204 -0.32039
43 5 H 1S -0.36000 0.07969 0.00333 0.00577 -0.80801
44 2S 0.31809 -0.12620 0.15939 0.27607 -0.36066
45 3PX -0.03350 -0.24522 0.49414 -0.03835 -0.76823
46 3PY 0.17593 -0.14158 -0.60894 0.49414 -0.44354
47 3PZ 0.52092 0.59522 -0.22634 -0.39204 -0.32039
46 47
(E)--V (E)--V
Eigenvalues -- 2.75325 2.75325
1 1 C 1S 0.00000 0.00000
2 2S 0.00000 0.00000
3 3S 0.00000 0.00000
4 4PX 1.39422 0.00000
5 4PY 0.00000 -1.39422
6 4PZ 0.00000 0.00000
7 5PX 1.05514 0.00000
8 5PY 0.00000 -1.05514
9 5PZ 0.00000 0.00000
10 6D 0 0.00000 0.00000
11 6D+1 -0.70849 0.00000
12 6D-1 0.00000 0.70849
13 6D+2 0.00000 1.21316
14 6D-2 -1.21316 0.00000
15 2 Cl 1S 0.00000 0.00000
16 2S 0.00000 0.00000
17 3S 0.00000 0.00000
18 4S 0.00000 0.00000
19 5PX 0.00094 0.00000
20 5PY 0.00000 -0.00094
21 5PZ 0.00000 0.00000
22 6PX -0.00918 0.00000
23 6PY 0.00000 0.00918
24 6PZ 0.00000 0.00000
25 7PX -0.07571 0.00000
26 7PY 0.00000 0.07571
27 7PZ 0.00000 0.00000
28 8D 0 0.00000 0.00000
29 8D+1 0.00349 0.00000
30 8D-1 0.00000 -0.00349
31 8D+2 0.00000 -0.02807
32 8D-2 0.02807 0.00000
33 3 H 1S 0.00000 1.51619
34 2S 0.00000 0.72044
35 3PX 0.05818 0.00000
36 3PY 0.00000 -1.28191
37 3PZ 0.00000 0.44672
38 4 H 1S -1.31306 -0.75809
39 2S -0.62392 -0.36022
40 3PX 0.97598 0.52989
41 3PY -0.52989 -0.36411
42 3PZ -0.38687 -0.22336
43 5 H 1S 1.31306 -0.75809
44 2S 0.62392 -0.36022
45 3PX 0.97598 -0.52989
46 3PY 0.52989 -0.36411
47 3PZ 0.38687 -0.22336
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02973
2 2S -0.05345 0.14624
3 3S -0.05896 0.10274 0.07599
4 4PX 0.00000 0.00000 0.00000 0.19946
5 4PY 0.00000 0.00000 0.00000 0.00000 0.19946
6 4PZ 0.00600 -0.01159 0.00643 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09098 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09098
9 5PZ 0.00188 -0.00498 0.00419 0.00000 0.00000
10 6D 0 -0.00152 0.00201 0.00284 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.00453 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00453
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01060
14 6D-2 0.00000 0.00000 0.00000 -0.01060 0.00000
15 2 Cl 1S -0.00018 0.00005 -0.00366 0.00000 0.00000
16 2S 0.00074 -0.00077 0.01426 0.00000 0.00000
17 3S -0.00008 -0.00285 -0.01912 0.00000 0.00000
18 4S 0.00747 -0.01513 -0.03591 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 0.00427 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 0.00427
21 5PZ -0.01106 0.02303 0.02689 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.01161 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.01161
24 6PZ 0.02492 -0.05194 -0.06174 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.02624 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02624
27 7PZ 0.01093 -0.02419 -0.03234 0.00000 0.00000
28 8D 0 -0.00625 0.01255 0.01149 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 -0.01037 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01037
31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00093
32 8D-2 0.00000 0.00000 0.00000 -0.00093 0.00000
33 3 H 1S -0.03643 0.07473 0.04843 0.00000 0.16540
34 2S -0.00213 0.00707 0.00250 0.00000 0.05592
35 3PX 0.00000 0.00000 0.00000 0.00591 0.00000
36 3PY 0.00506 -0.00978 -0.00646 0.00000 -0.00943
37 3PZ -0.00149 0.00278 0.00221 0.00000 0.00409
38 4 H 1S -0.03643 0.07473 0.04843 0.14324 -0.08270
39 2S -0.00213 0.00707 0.00250 0.04842 -0.02796
40 3PX 0.00438 -0.00847 -0.00559 -0.00560 0.00664
41 3PY -0.00253 0.00489 0.00323 0.00664 0.00207
42 3PZ -0.00149 0.00278 0.00221 0.00354 -0.00205
43 5 H 1S -0.03643 0.07473 0.04843 -0.14324 -0.08270
44 2S -0.00213 0.00707 0.00250 -0.04842 -0.02796
45 3PX -0.00438 0.00847 0.00559 -0.00560 -0.00664
46 3PY -0.00253 0.00489 0.00323 -0.00664 0.00207
47 3PZ -0.00149 0.00278 0.00221 -0.00354 -0.00205
6 7 8 9 10
6 4PZ 0.13572
7 5PX 0.00000 0.04151
8 5PY 0.00000 0.00000 0.04151
9 5PZ 0.06372 0.00000 0.00000 0.03031
10 6D 0 0.01621 0.00000 0.00000 0.00745 0.00209
11 6D+1 0.00000 -0.00202 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00202 0.00000 0.00000
13 6D+2 0.00000 0.00000 -0.00483 0.00000 0.00000
14 6D-2 0.00000 -0.00483 0.00000 0.00000 0.00000
15 2 Cl 1S 0.00459 0.00000 0.00000 -0.00009 0.00137
16 2S -0.01429 0.00000 0.00000 0.00222 -0.00478
17 3S 0.02920 0.00000 0.00000 0.00432 0.00770
18 4S -0.00624 0.00000 0.00000 -0.01437 0.00395
19 5PX 0.00000 0.00113 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 0.00113 0.00000 0.00000
21 5PZ 0.07249 0.00000 0.00000 0.03525 0.00862
22 6PX 0.00000 -0.00414 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 -0.00414 0.00000 0.00000
24 6PZ -0.17275 0.00000 0.00000 -0.08410 -0.02097
25 7PX 0.00000 -0.01106 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 -0.01106 0.00000 0.00000
27 7PZ -0.10266 0.00000 0.00000 -0.05015 -0.01221
28 8D 0 0.02051 0.00000 0.00000 0.00982 0.00272
29 8D+1 0.00000 -0.00475 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 -0.00475 0.00000 0.00000
31 8D+2 0.00000 0.00000 -0.00042 0.00000 0.00000
32 8D-2 0.00000 -0.00042 0.00000 0.00000 0.00000
33 3 H 1S -0.04479 0.00000 0.07538 -0.02082 -0.00367
34 2S -0.01963 0.00000 0.02542 -0.00938 -0.00214
35 3PX 0.00000 0.00269 0.00000 0.00000 0.00000
36 3PY 0.00447 0.00000 -0.00431 0.00209 0.00030
37 3PZ 0.00203 0.00000 0.00187 0.00096 0.00031
38 4 H 1S -0.04479 0.06528 -0.03769 -0.02082 -0.00367
39 2S -0.01963 0.02202 -0.01271 -0.00938 -0.00214
40 3PX 0.00387 -0.00256 0.00303 0.00181 0.00026
41 3PY -0.00223 0.00303 0.00094 -0.00104 -0.00015
42 3PZ 0.00203 0.00162 -0.00093 0.00096 0.00031
43 5 H 1S -0.04479 -0.06528 -0.03769 -0.02082 -0.00367
44 2S -0.01963 -0.02202 -0.01271 -0.00938 -0.00214
45 3PX -0.00387 -0.00256 -0.00303 -0.00181 -0.00026
46 3PY -0.00223 -0.00303 0.00094 -0.00104 -0.00015
47 3PZ 0.00203 -0.00162 -0.00093 0.00096 0.00031
11 12 13 14 15
11 6D+1 0.00075
12 6D-1 0.00000 0.00075
13 6D+2 0.00000 0.00031 0.00057
14 6D-2 0.00031 0.00000 0.00000 0.00057
15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08767
16 2S 0.00000 0.00000 0.00000 0.00000 -0.31961
17 3S 0.00000 0.00000 0.00000 0.00000 0.03158
18 4S 0.00000 0.00000 0.00000 0.00000 0.05061
19 5PX -0.00678 0.00000 0.00000 -0.00099 0.00000
20 5PY 0.00000 -0.00678 -0.00099 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00238
22 6PX 0.01668 0.00000 0.00000 0.00246 0.00000
23 6PY 0.00000 0.01668 0.00246 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00595
25 7PX 0.01349 0.00000 0.00000 0.00284 0.00000
26 7PY 0.00000 0.01349 0.00284 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00347
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00017
29 8D+1 -0.00011 0.00000 0.00000 0.00051 0.00000
30 8D-1 0.00000 -0.00011 0.00051 0.00000 0.00000
31 8D+2 0.00000 0.00005 0.00005 0.00000 0.00000
32 8D-2 0.00005 0.00000 0.00000 0.00005 0.00000
33 3 H 1S 0.00000 -0.00468 -0.00890 0.00000 -0.00112
34 2S 0.00000 -0.00247 -0.00311 0.00000 -0.00001
35 3PX -0.00015 0.00000 0.00000 -0.00032 0.00000
36 3PY 0.00000 0.00018 0.00050 0.00000 0.00006
37 3PZ 0.00000 -0.00010 -0.00022 0.00000 0.00009
38 4 H 1S -0.00406 0.00234 0.00445 -0.00770 -0.00112
39 2S -0.00214 0.00124 0.00155 -0.00269 -0.00001
40 3PX 0.00010 -0.00014 -0.00035 0.00029 0.00005
41 3PY -0.00014 -0.00007 -0.00011 -0.00035 -0.00003
42 3PZ -0.00009 0.00005 0.00011 -0.00019 0.00009
43 5 H 1S 0.00406 0.00234 0.00445 0.00770 -0.00112
44 2S 0.00214 0.00124 0.00155 0.00269 -0.00001
45 3PX 0.00010 0.00014 0.00035 0.00029 -0.00005
46 3PY 0.00014 -0.00007 -0.00011 0.00035 -0.00003
47 3PZ 0.00009 0.00005 0.00011 0.00019 0.00009
16 17 18 19 20
16 2S 1.16736
17 3S -0.11205 0.24479
18 4S -0.18882 0.28163 0.34090
19 5PX 0.00000 0.00000 0.00000 1.07020
20 5PY 0.00000 0.00000 0.00000 0.00000 1.07020
21 5PZ 0.00986 -0.01346 -0.03968 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.17099 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.17099
24 6PZ -0.02513 0.03190 0.09759 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.13362 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.13362
27 7PZ -0.01403 0.02423 0.06336 0.00000 0.00000
28 8D 0 -0.00033 0.00084 -0.00671 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00313 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00313
31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00029
32 8D-2 0.00000 0.00000 0.00000 -0.00029 0.00000
33 3 H 1S 0.00307 -0.00918 -0.00484 0.00000 0.01326
34 2S -0.00024 0.00040 0.00583 0.00000 0.01369
35 3PX 0.00000 0.00000 0.00000 0.00033 0.00000
36 3PY -0.00012 0.00046 0.00020 0.00000 0.00012
37 3PZ -0.00035 0.00039 -0.00045 0.00000 0.00008
38 4 H 1S 0.00307 -0.00918 -0.00484 0.01149 -0.00663
39 2S -0.00024 0.00040 0.00583 0.01185 -0.00684
40 3PX -0.00010 0.00040 0.00017 0.00017 0.00009
41 3PY 0.00006 -0.00023 -0.00010 0.00009 0.00028
42 3PZ -0.00035 0.00039 -0.00045 0.00007 -0.00004
43 5 H 1S 0.00307 -0.00918 -0.00484 -0.01149 -0.00663
44 2S -0.00024 0.00040 0.00583 -0.01185 -0.00684
45 3PX 0.00010 -0.00040 -0.00017 0.00017 -0.00009
46 3PY 0.00006 -0.00023 -0.00010 -0.00009 0.00028
47 3PZ -0.00035 0.00039 -0.00045 -0.00007 -0.00004
21 22 23 24 25
21 5PZ 1.04653
22 6PX 0.00000 0.41539
23 6PY 0.00000 0.00000 0.41539
24 6PZ -0.11197 0.00000 0.00000 0.27065
25 7PX 0.00000 0.32732 0.00000 0.00000 0.25939
26 7PY 0.00000 0.00000 0.32732 0.00000 0.00000
27 7PZ -0.06649 0.00000 0.00000 0.15924 0.00000
28 8D 0 0.01398 0.00000 0.00000 -0.03372 0.00000
29 8D+1 0.00000 -0.00819 0.00000 0.00000 -0.00555
30 8D-1 0.00000 0.00000 -0.00819 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00071 0.00000 0.00000
32 8D-2 0.00000 0.00071 0.00000 0.00000 0.00063
33 3 H 1S -0.00977 0.00000 -0.03305 0.02456 0.00000
34 2S -0.00999 0.00000 -0.03362 0.02385 0.00000
35 3PX 0.00000 -0.00073 0.00000 0.00000 -0.00108
36 3PY 0.00057 0.00000 -0.00025 -0.00151 0.00000
37 3PZ 0.00171 0.00000 -0.00042 -0.00396 0.00000
38 4 H 1S -0.00977 -0.02862 0.01653 0.02456 -0.03478
39 2S -0.00999 -0.02912 0.01681 0.02385 -0.02703
40 3PX 0.00049 -0.00037 -0.00021 -0.00130 0.00019
41 3PY -0.00028 -0.00021 -0.00061 0.00075 -0.00074
42 3PZ 0.00171 -0.00036 0.00021 -0.00396 -0.00059
43 5 H 1S -0.00977 0.02862 0.01653 0.02456 0.03478
44 2S -0.00999 0.02912 0.01681 0.02385 0.02703
45 3PX -0.00049 -0.00037 0.00021 0.00130 0.00019
46 3PY -0.00028 0.00021 -0.00061 0.00075 0.00074
47 3PZ 0.00171 0.00036 0.00021 -0.00396 0.00059
26 27 28 29 30
26 7PY 0.25939
27 7PZ 0.00000 0.09412
28 8D 0 0.00000 -0.01945 0.00456
29 8D+1 0.00000 0.00000 0.00000 0.00073
30 8D-1 -0.00555 0.00000 0.00000 0.00000 0.00073
31 8D+2 0.00063 0.00000 0.00000 0.00000 0.00003
32 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000
33 3 H 1S -0.04016 0.01788 0.00022 0.00000 -0.00810
34 2S -0.03121 0.01453 -0.00250 0.00000 -0.00226
35 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000
36 3PY 0.00062 -0.00134 -0.00025 0.00000 0.00051
37 3PZ -0.00068 -0.00222 0.00060 0.00000 -0.00021
38 4 H 1S 0.02008 0.01788 0.00022 -0.00701 0.00405
39 2S 0.01561 0.01453 -0.00250 -0.00196 0.00113
40 3PX -0.00074 -0.00116 -0.00021 0.00031 -0.00035
41 3PY -0.00066 0.00067 0.00012 -0.00035 -0.00010
42 3PZ 0.00034 -0.00222 0.00060 -0.00018 0.00010
43 5 H 1S 0.02008 0.01788 0.00022 0.00701 0.00405
44 2S 0.01561 0.01453 -0.00250 0.00196 0.00113
45 3PX 0.00074 0.00116 0.00021 0.00031 0.00035
46 3PY -0.00066 0.00067 0.00012 0.00035 -0.00010
47 3PZ 0.00034 -0.00222 0.00060 0.00018 0.00010
31 32 33 34 35
31 8D+2 0.00001
32 8D-2 0.00000 0.00001
33 3 H 1S -0.00080 0.00000 0.18795
34 2S -0.00031 0.00000 0.05720 0.02103
35 3PX 0.00000 -0.00003 0.00000 0.00000 0.00018
36 3PY 0.00004 0.00000 -0.01385 -0.00359 0.00000
37 3PZ -0.00002 0.00000 0.00418 0.00097 0.00000
38 4 H 1S 0.00040 -0.00070 -0.01977 -0.01492 0.00426
39 2S 0.00015 -0.00027 -0.01492 -0.00582 0.00146
40 3PX -0.00003 0.00002 0.00024 0.00098 -0.00017
41 3PY -0.00001 -0.00003 0.00478 0.00112 0.00020
42 3PZ 0.00001 -0.00002 -0.00092 -0.00076 0.00011
43 5 H 1S 0.00040 0.00070 -0.01977 -0.01492 -0.00426
44 2S 0.00015 0.00027 -0.01492 -0.00582 -0.00146
45 3PX 0.00003 0.00002 -0.00024 -0.00098 -0.00017
46 3PY -0.00001 0.00003 0.00478 0.00112 -0.00020
47 3PZ 0.00001 0.00002 -0.00092 -0.00076 -0.00011
36 37 38 39 40
36 3PY 0.00121
37 3PZ -0.00032 0.00017
38 4 H 1S -0.00219 -0.00092 0.18795
39 2S 0.00029 -0.00076 0.05720 0.02103
40 3PX 0.00034 0.00003 -0.01200 -0.00311 0.00095
41 3PY -0.00048 0.00011 0.00693 0.00179 -0.00045
42 3PZ -0.00003 0.00005 0.00418 0.00097 -0.00028
43 5 H 1S -0.00219 -0.00092 -0.01977 -0.01492 -0.00402
44 2S 0.00029 -0.00076 -0.01492 -0.00582 -0.00048
45 3PX -0.00034 -0.00003 0.00402 0.00048 -0.00063
46 3PY -0.00048 0.00011 -0.00260 -0.00141 -0.00007
47 3PZ -0.00003 0.00005 -0.00092 -0.00076 -0.00008
41 42 43 44 45
41 3PY 0.00043
42 3PZ 0.00016 0.00017
43 5 H 1S -0.00260 -0.00092 0.18795
44 2S -0.00141 -0.00076 0.05720 0.02103
45 3PX 0.00007 0.00008 0.01200 0.00311 0.00095
46 3PY -0.00001 -0.00008 0.00693 0.00179 0.00045
47 3PZ -0.00008 0.00005 0.00418 0.00097 0.00028
46 47
46 3PY 0.00043
47 3PZ 0.00016 0.00017
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02973
2 2S -0.05345 0.14624
3 3S -0.05896 0.10274 0.07599
4 4PX 0.00000 0.00000 0.00000 0.19946
5 4PY 0.00000 0.00000 0.00000 0.00000 0.19946
6 4PZ 0.00600 -0.01159 0.00643 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09098 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09098
9 5PZ 0.00188 -0.00498 0.00419 0.00000 0.00000
10 6D 0 -0.00152 0.00201 0.00284 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 -0.00453 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00453
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01060
14 6D-2 0.00000 0.00000 0.00000 -0.01060 0.00000
15 2 Cl 1S -0.00018 0.00005 -0.00366 0.00000 0.00000
16 2S 0.00074 -0.00077 0.01426 0.00000 0.00000
17 3S -0.00008 -0.00285 -0.01912 0.00000 0.00000
18 4S 0.00747 -0.01513 -0.03591 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 0.00427 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 0.00427
21 5PZ -0.01106 0.02303 0.02689 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.01161 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.01161
24 6PZ 0.02492 -0.05194 -0.06174 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.02624 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02624
27 7PZ 0.01093 -0.02419 -0.03234 0.00000 0.00000
28 8D 0 -0.00625 0.01255 0.01149 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 -0.01037 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 -0.01037
31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00093
32 8D-2 0.00000 0.00000 0.00000 -0.00093 0.00000
33 3 H 1S -0.03643 0.07473 0.04843 0.00000 0.16540
34 2S -0.00213 0.00707 0.00250 0.00000 0.05592
35 3PX 0.00000 0.00000 0.00000 0.00591 0.00000
36 3PY 0.00506 -0.00978 -0.00646 0.00000 -0.00943
37 3PZ -0.00149 0.00278 0.00221 0.00000 0.00409
38 4 H 1S -0.03643 0.07473 0.04843 0.14324 -0.08270
39 2S -0.00213 0.00707 0.00250 0.04842 -0.02796
40 3PX 0.00438 -0.00847 -0.00559 -0.00560 0.00664
41 3PY -0.00253 0.00489 0.00323 0.00664 0.00207
42 3PZ -0.00149 0.00278 0.00221 0.00354 -0.00205
43 5 H 1S -0.03643 0.07473 0.04843 -0.14324 -0.08270
44 2S -0.00213 0.00707 0.00250 -0.04842 -0.02796
45 3PX -0.00438 0.00847 0.00559 -0.00560 -0.00664
46 3PY -0.00253 0.00489 0.00323 -0.00664 0.00207
47 3PZ -0.00149 0.00278 0.00221 -0.00354 -0.00205
6 7 8 9 10
6 4PZ 0.13572
7 5PX 0.00000 0.04151
8 5PY 0.00000 0.00000 0.04151
9 5PZ 0.06372 0.00000 0.00000 0.03031
10 6D 0 0.01621 0.00000 0.00000 0.00745 0.00209
11 6D+1 0.00000 -0.00202 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00202 0.00000 0.00000
13 6D+2 0.00000 0.00000 -0.00483 0.00000 0.00000
14 6D-2 0.00000 -0.00483 0.00000 0.00000 0.00000
15 2 Cl 1S 0.00459 0.00000 0.00000 -0.00009 0.00137
16 2S -0.01429 0.00000 0.00000 0.00222 -0.00478
17 3S 0.02920 0.00000 0.00000 0.00432 0.00770
18 4S -0.00624 0.00000 0.00000 -0.01437 0.00395
19 5PX 0.00000 0.00113 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 0.00113 0.00000 0.00000
21 5PZ 0.07249 0.00000 0.00000 0.03525 0.00862
22 6PX 0.00000 -0.00414 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 -0.00414 0.00000 0.00000
24 6PZ -0.17275 0.00000 0.00000 -0.08410 -0.02097
25 7PX 0.00000 -0.01106 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 -0.01106 0.00000 0.00000
27 7PZ -0.10266 0.00000 0.00000 -0.05015 -0.01221
28 8D 0 0.02051 0.00000 0.00000 0.00982 0.00272
29 8D+1 0.00000 -0.00475 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 -0.00475 0.00000 0.00000
31 8D+2 0.00000 0.00000 -0.00042 0.00000 0.00000
32 8D-2 0.00000 -0.00042 0.00000 0.00000 0.00000
33 3 H 1S -0.04479 0.00000 0.07538 -0.02082 -0.00367
34 2S -0.01963 0.00000 0.02542 -0.00938 -0.00214
35 3PX 0.00000 0.00269 0.00000 0.00000 0.00000
36 3PY 0.00447 0.00000 -0.00431 0.00209 0.00030
37 3PZ 0.00203 0.00000 0.00187 0.00096 0.00031
38 4 H 1S -0.04479 0.06528 -0.03769 -0.02082 -0.00367
39 2S -0.01963 0.02202 -0.01271 -0.00938 -0.00214
40 3PX 0.00387 -0.00256 0.00303 0.00181 0.00026
41 3PY -0.00223 0.00303 0.00094 -0.00104 -0.00015
42 3PZ 0.00203 0.00162 -0.00093 0.00096 0.00031
43 5 H 1S -0.04479 -0.06528 -0.03769 -0.02082 -0.00367
44 2S -0.01963 -0.02202 -0.01271 -0.00938 -0.00214
45 3PX -0.00387 -0.00256 -0.00303 -0.00181 -0.00026
46 3PY -0.00223 -0.00303 0.00094 -0.00104 -0.00015
47 3PZ 0.00203 -0.00162 -0.00093 0.00096 0.00031
11 12 13 14 15
11 6D+1 0.00075
12 6D-1 0.00000 0.00075
13 6D+2 0.00000 0.00031 0.00057
14 6D-2 0.00031 0.00000 0.00000 0.00057
15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08767
16 2S 0.00000 0.00000 0.00000 0.00000 -0.31961
17 3S 0.00000 0.00000 0.00000 0.00000 0.03158
18 4S 0.00000 0.00000 0.00000 0.00000 0.05061
19 5PX -0.00678 0.00000 0.00000 -0.00099 0.00000
20 5PY 0.00000 -0.00678 -0.00099 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00238
22 6PX 0.01668 0.00000 0.00000 0.00246 0.00000
23 6PY 0.00000 0.01668 0.00246 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00595
25 7PX 0.01349 0.00000 0.00000 0.00284 0.00000
26 7PY 0.00000 0.01349 0.00284 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00347
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00017
29 8D+1 -0.00011 0.00000 0.00000 0.00051 0.00000
30 8D-1 0.00000 -0.00011 0.00051 0.00000 0.00000
31 8D+2 0.00000 0.00005 0.00005 0.00000 0.00000
32 8D-2 0.00005 0.00000 0.00000 0.00005 0.00000
33 3 H 1S 0.00000 -0.00468 -0.00890 0.00000 -0.00112
34 2S 0.00000 -0.00247 -0.00311 0.00000 -0.00001
35 3PX -0.00015 0.00000 0.00000 -0.00032 0.00000
36 3PY 0.00000 0.00018 0.00050 0.00000 0.00006
37 3PZ 0.00000 -0.00010 -0.00022 0.00000 0.00009
38 4 H 1S -0.00406 0.00234 0.00445 -0.00770 -0.00112
39 2S -0.00214 0.00124 0.00155 -0.00269 -0.00001
40 3PX 0.00010 -0.00014 -0.00035 0.00029 0.00005
41 3PY -0.00014 -0.00007 -0.00011 -0.00035 -0.00003
42 3PZ -0.00009 0.00005 0.00011 -0.00019 0.00009
43 5 H 1S 0.00406 0.00234 0.00445 0.00770 -0.00112
44 2S 0.00214 0.00124 0.00155 0.00269 -0.00001
45 3PX 0.00010 0.00014 0.00035 0.00029 -0.00005
46 3PY 0.00014 -0.00007 -0.00011 0.00035 -0.00003
47 3PZ 0.00009 0.00005 0.00011 0.00019 0.00009
16 17 18 19 20
16 2S 1.16736
17 3S -0.11205 0.24479
18 4S -0.18882 0.28163 0.34090
19 5PX 0.00000 0.00000 0.00000 1.07020
20 5PY 0.00000 0.00000 0.00000 0.00000 1.07020
21 5PZ 0.00986 -0.01346 -0.03968 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.17099 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.17099
24 6PZ -0.02513 0.03190 0.09759 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.13362 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.13362
27 7PZ -0.01403 0.02423 0.06336 0.00000 0.00000
28 8D 0 -0.00033 0.00084 -0.00671 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00313 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00313
31 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00029
32 8D-2 0.00000 0.00000 0.00000 -0.00029 0.00000
33 3 H 1S 0.00307 -0.00918 -0.00484 0.00000 0.01326
34 2S -0.00024 0.00040 0.00583 0.00000 0.01369
35 3PX 0.00000 0.00000 0.00000 0.00033 0.00000
36 3PY -0.00012 0.00046 0.00020 0.00000 0.00012
37 3PZ -0.00035 0.00039 -0.00045 0.00000 0.00008
38 4 H 1S 0.00307 -0.00918 -0.00484 0.01149 -0.00663
39 2S -0.00024 0.00040 0.00583 0.01185 -0.00684
40 3PX -0.00010 0.00040 0.00017 0.00017 0.00009
41 3PY 0.00006 -0.00023 -0.00010 0.00009 0.00028
42 3PZ -0.00035 0.00039 -0.00045 0.00007 -0.00004
43 5 H 1S 0.00307 -0.00918 -0.00484 -0.01149 -0.00663
44 2S -0.00024 0.00040 0.00583 -0.01185 -0.00684
45 3PX 0.00010 -0.00040 -0.00017 0.00017 -0.00009
46 3PY 0.00006 -0.00023 -0.00010 -0.00009 0.00028
47 3PZ -0.00035 0.00039 -0.00045 -0.00007 -0.00004
21 22 23 24 25
21 5PZ 1.04653
22 6PX 0.00000 0.41539
23 6PY 0.00000 0.00000 0.41539
24 6PZ -0.11197 0.00000 0.00000 0.27065
25 7PX 0.00000 0.32732 0.00000 0.00000 0.25939
26 7PY 0.00000 0.00000 0.32732 0.00000 0.00000
27 7PZ -0.06649 0.00000 0.00000 0.15924 0.00000
28 8D 0 0.01398 0.00000 0.00000 -0.03372 0.00000
29 8D+1 0.00000 -0.00819 0.00000 0.00000 -0.00555
30 8D-1 0.00000 0.00000 -0.00819 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00071 0.00000 0.00000
32 8D-2 0.00000 0.00071 0.00000 0.00000 0.00063
33 3 H 1S -0.00977 0.00000 -0.03305 0.02456 0.00000
34 2S -0.00999 0.00000 -0.03362 0.02385 0.00000
35 3PX 0.00000 -0.00073 0.00000 0.00000 -0.00108
36 3PY 0.00057 0.00000 -0.00025 -0.00151 0.00000
37 3PZ 0.00171 0.00000 -0.00042 -0.00396 0.00000
38 4 H 1S -0.00977 -0.02862 0.01653 0.02456 -0.03478
39 2S -0.00999 -0.02912 0.01681 0.02385 -0.02703
40 3PX 0.00049 -0.00037 -0.00021 -0.00130 0.00019
41 3PY -0.00028 -0.00021 -0.00061 0.00075 -0.00074
42 3PZ 0.00171 -0.00036 0.00021 -0.00396 -0.00059
43 5 H 1S -0.00977 0.02862 0.01653 0.02456 0.03478
44 2S -0.00999 0.02912 0.01681 0.02385 0.02703
45 3PX -0.00049 -0.00037 0.00021 0.00130 0.00019
46 3PY -0.00028 0.00021 -0.00061 0.00075 0.00074
47 3PZ 0.00171 0.00036 0.00021 -0.00396 0.00059
26 27 28 29 30
26 7PY 0.25939
27 7PZ 0.00000 0.09412
28 8D 0 0.00000 -0.01945 0.00456
29 8D+1 0.00000 0.00000 0.00000 0.00073
30 8D-1 -0.00555 0.00000 0.00000 0.00000 0.00073
31 8D+2 0.00063 0.00000 0.00000 0.00000 0.00003
32 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000
33 3 H 1S -0.04016 0.01788 0.00022 0.00000 -0.00810
34 2S -0.03121 0.01453 -0.00250 0.00000 -0.00226
35 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000
36 3PY 0.00062 -0.00134 -0.00025 0.00000 0.00051
37 3PZ -0.00068 -0.00222 0.00060 0.00000 -0.00021
38 4 H 1S 0.02008 0.01788 0.00022 -0.00701 0.00405
39 2S 0.01561 0.01453 -0.00250 -0.00196 0.00113
40 3PX -0.00074 -0.00116 -0.00021 0.00031 -0.00035
41 3PY -0.00066 0.00067 0.00012 -0.00035 -0.00010
42 3PZ 0.00034 -0.00222 0.00060 -0.00018 0.00010
43 5 H 1S 0.02008 0.01788 0.00022 0.00701 0.00405
44 2S 0.01561 0.01453 -0.00250 0.00196 0.00113
45 3PX 0.00074 0.00116 0.00021 0.00031 0.00035
46 3PY -0.00066 0.00067 0.00012 0.00035 -0.00010
47 3PZ 0.00034 -0.00222 0.00060 0.00018 0.00010
31 32 33 34 35
31 8D+2 0.00001
32 8D-2 0.00000 0.00001
33 3 H 1S -0.00080 0.00000 0.18795
34 2S -0.00031 0.00000 0.05720 0.02103
35 3PX 0.00000 -0.00003 0.00000 0.00000 0.00018
36 3PY 0.00004 0.00000 -0.01385 -0.00359 0.00000
37 3PZ -0.00002 0.00000 0.00418 0.00097 0.00000
38 4 H 1S 0.00040 -0.00070 -0.01977 -0.01492 0.00426
39 2S 0.00015 -0.00027 -0.01492 -0.00582 0.00146
40 3PX -0.00003 0.00002 0.00024 0.00098 -0.00017
41 3PY -0.00001 -0.00003 0.00478 0.00112 0.00020
42 3PZ 0.00001 -0.00002 -0.00092 -0.00076 0.00011
43 5 H 1S 0.00040 0.00070 -0.01977 -0.01492 -0.00426
44 2S 0.00015 0.00027 -0.01492 -0.00582 -0.00146
45 3PX 0.00003 0.00002 -0.00024 -0.00098 -0.00017
46 3PY -0.00001 0.00003 0.00478 0.00112 -0.00020
47 3PZ 0.00001 0.00002 -0.00092 -0.00076 -0.00011
36 37 38 39 40
36 3PY 0.00121
37 3PZ -0.00032 0.00017
38 4 H 1S -0.00219 -0.00092 0.18795
39 2S 0.00029 -0.00076 0.05720 0.02103
40 3PX 0.00034 0.00003 -0.01200 -0.00311 0.00095
41 3PY -0.00048 0.00011 0.00693 0.00179 -0.00045
42 3PZ -0.00003 0.00005 0.00418 0.00097 -0.00028
43 5 H 1S -0.00219 -0.00092 -0.01977 -0.01492 -0.00402
44 2S 0.00029 -0.00076 -0.01492 -0.00582 -0.00048
45 3PX -0.00034 -0.00003 0.00402 0.00048 -0.00063
46 3PY -0.00048 0.00011 -0.00260 -0.00141 -0.00007
47 3PZ -0.00003 0.00005 -0.00092 -0.00076 -0.00008
41 42 43 44 45
41 3PY 0.00043
42 3PZ 0.00016 0.00017
43 5 H 1S -0.00260 -0.00092 0.18795
44 2S -0.00141 -0.00076 0.05720 0.02103
45 3PX 0.00007 0.00008 0.01200 0.00311 0.00095
46 3PY -0.00001 -0.00008 0.00693 0.00179 0.00045
47 3PZ -0.00008 0.00005 0.00418 0.00097 0.00028
46 47
46 3PY 0.00043
47 3PZ 0.00016 0.00017
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05946
2 2S -0.02204 0.29247
3 3S -0.02118 0.16448 0.15199
4 4PX 0.00000 0.00000 0.00000 0.39891
5 4PY 0.00000 0.00000 0.00000 0.00000 0.39891
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09658 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.09658
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 Cl 1S 0.00000 0.00000 -0.00005 0.00000 0.00000
16 2S 0.00000 -0.00001 0.00133 0.00000 0.00000
17 3S 0.00000 -0.00035 -0.00772 0.00000 0.00000
18 4S 0.00036 -0.00521 -0.02594 0.00000 0.00000
19 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
20 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
21 5PZ 0.00000 -0.00023 -0.00113 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.00074 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.00074
24 6PZ -0.00032 0.01180 0.02447 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.00670 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.00670
27 7PZ -0.00172 0.01967 0.03468 0.00000 0.00000
28 8D 0 -0.00015 0.00369 0.00278 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00154 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00154
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 3 H 1S -0.00384 0.05075 0.04453 0.00000 0.12398
34 2S -0.00038 0.00670 0.00368 0.00000 0.02221
35 3PX 0.00000 0.00000 0.00000 0.00263 0.00000
36 3PY -0.00096 0.00750 0.00300 0.00000 0.00659
37 3PZ -0.00009 0.00071 0.00034 0.00000 0.00155
38 4 H 1S -0.00384 0.05075 0.04453 0.09298 0.03099
39 2S -0.00038 0.00670 0.00368 0.01666 0.00555
40 3PX -0.00072 0.00563 0.00225 0.00231 0.00329
41 3PY -0.00024 0.00188 0.00075 0.00329 0.00033
42 3PZ -0.00009 0.00071 0.00034 0.00116 0.00039
43 5 H 1S -0.00384 0.05075 0.04453 0.09298 0.03099
44 2S -0.00038 0.00670 0.00368 0.01666 0.00555
45 3PX -0.00072 0.00563 0.00225 0.00231 0.00329
46 3PY -0.00024 0.00188 0.00075 0.00329 0.00033
47 3PZ -0.00009 0.00071 0.00034 0.00116 0.00039
6 7 8 9 10
6 4PZ 0.27144
7 5PX 0.00000 0.08301
8 5PY 0.00000 0.00000 0.08301
9 5PZ 0.06764 0.00000 0.00000 0.06062
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00418
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00001
16 2S -0.00025 0.00000 0.00000 0.00055 -0.00026
17 3S 0.00594 0.00000 0.00000 0.00361 0.00269
18 4S -0.00216 0.00000 0.00000 -0.01579 0.00124
19 5PX 0.00000 0.00004 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 0.00004 0.00000 0.00000
21 5PZ -0.00165 0.00000 0.00000 -0.00259 -0.00054
22 6PX 0.00000 -0.00123 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 -0.00123 0.00000 0.00000
24 6PZ 0.05974 0.00000 0.00000 0.04396 0.01054
25 7PX 0.00000 -0.00894 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 -0.00894 0.00000 0.00000
27 7PZ 0.05082 0.00000 0.00000 0.03283 0.00219
28 8D 0 0.00847 0.00000 0.00000 0.00137 0.00134
29 8D+1 0.00000 0.00144 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.00144 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 3 H 1S 0.01111 0.00000 0.08071 0.00738 0.00105
34 2S 0.00258 0.00000 0.02567 0.00314 0.00012
35 3PX 0.00000 0.00157 0.00000 0.00000 0.00000
36 3PY 0.00169 0.00000 -0.00011 0.00039 -0.00001
37 3PZ 0.00065 0.00000 0.00035 0.00050 -0.00015
38 4 H 1S 0.01111 0.06053 0.02018 0.00738 0.00105
39 2S 0.00258 0.01925 0.00642 0.00314 0.00012
40 3PX 0.00127 -0.00042 0.00073 0.00029 -0.00001
41 3PY 0.00042 0.00073 0.00042 0.00010 0.00000
42 3PZ 0.00065 0.00026 0.00009 0.00050 -0.00015
43 5 H 1S 0.01111 0.06053 0.02018 0.00738 0.00105
44 2S 0.00258 0.01925 0.00642 0.00314 0.00012
45 3PX 0.00127 -0.00042 0.00073 0.00029 -0.00001
46 3PY 0.00042 0.00073 0.00042 0.00010 0.00000
47 3PZ 0.00065 0.00026 0.00009 0.00050 -0.00015
11 12 13 14 15
11 6D+1 0.00151
12 6D-1 0.00000 0.00151
13 6D+2 0.00000 0.00000 0.00114
14 6D-2 0.00000 0.00000 0.00000 0.00114
15 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17535
16 2S 0.00000 0.00000 0.00000 0.00000 -0.17658
17 3S 0.00000 0.00000 0.00000 0.00000 -0.00332
18 4S 0.00000 0.00000 0.00000 0.00000 0.00469
19 5PX -0.00009 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 -0.00009 0.00000 0.00000 0.00000
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX 0.00331 0.00000 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00331 0.00000 0.00000 0.00000
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX 0.00469 0.00000 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00469 0.00000 0.00000 0.00000
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 8D+1 0.00005 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00005 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 3 H 1S 0.00000 0.00196 0.00562 0.00000 0.00000
34 2S 0.00000 0.00020 0.00038 0.00000 0.00000
35 3PX 0.00004 0.00000 0.00000 -0.00027 0.00000
36 3PY 0.00000 0.00007 0.00008 0.00000 0.00000
37 3PZ 0.00000 -0.00006 0.00007 0.00000 0.00000
38 4 H 1S 0.00147 0.00049 0.00140 0.00421 0.00000
39 2S 0.00015 0.00005 0.00010 0.00029 0.00000
40 3PX 0.00002 0.00004 -0.00011 0.00010 0.00000
41 3PY 0.00004 0.00001 -0.00008 -0.00011 0.00000
42 3PZ -0.00005 -0.00002 0.00002 0.00006 0.00000
43 5 H 1S 0.00147 0.00049 0.00140 0.00421 0.00000
44 2S 0.00015 0.00005 0.00010 0.00029 0.00000
45 3PX 0.00002 0.00004 -0.00011 0.00010 0.00000
46 3PY 0.00004 0.00001 -0.00008 -0.00011 0.00000
47 3PZ -0.00005 -0.00002 0.00002 0.00006 0.00000
16 17 18 19 20
16 2S 2.33471
17 3S -0.03709 0.48958
18 4S -0.11616 0.47515 0.68179
19 5PX 0.00000 0.00000 0.00000 2.14041
20 5PY 0.00000 0.00000 0.00000 0.00000 2.14041
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.11634 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.11634
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.02393 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.02393
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 3 H 1S 0.00000 -0.00013 -0.00048 0.00000 0.00000
34 2S -0.00001 0.00008 0.00247 0.00000 0.00012
35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 3PY 0.00000 0.00000 -0.00001 0.00000 0.00000
37 3PZ 0.00000 0.00001 -0.00004 0.00000 0.00000
38 4 H 1S 0.00000 -0.00013 -0.00048 0.00000 0.00000
39 2S -0.00001 0.00008 0.00247 0.00009 0.00003
40 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000
41 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 3PZ 0.00000 0.00001 -0.00004 0.00000 0.00000
43 5 H 1S 0.00000 -0.00013 -0.00048 0.00000 0.00000
44 2S -0.00001 0.00008 0.00247 0.00009 0.00003
45 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000
46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PZ 0.00000 0.00001 -0.00004 0.00000 0.00000
21 22 23 24 25
21 5PZ 2.09307
22 6PX 0.00000 0.83078
23 6PY 0.00000 0.00000 0.83078
24 6PZ -0.07618 0.00000 0.00000 0.54131
25 7PX 0.00000 0.40547 0.00000 0.00000 0.51879
26 7PY 0.00000 0.00000 0.40547 0.00000 0.00000
27 7PZ -0.01191 0.00000 0.00000 0.19726 0.00000
28 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 3 H 1S 0.00001 0.00000 -0.00047 -0.00072 0.00000
34 2S 0.00017 0.00000 -0.00305 -0.00448 0.00000
35 3PX 0.00000 0.00000 0.00000 0.00000 -0.00008
36 3PY 0.00000 0.00000 0.00000 -0.00003 0.00000
37 3PZ 0.00000 0.00000 -0.00001 0.00012 0.00000
38 4 H 1S 0.00001 -0.00035 -0.00012 -0.00072 -0.00468
39 2S 0.00017 -0.00229 -0.00076 -0.00448 -0.00765
40 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000
41 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00002
42 3PZ 0.00000 -0.00001 0.00000 0.00012 -0.00008
43 5 H 1S 0.00001 -0.00035 -0.00012 -0.00072 -0.00468
44 2S 0.00017 -0.00229 -0.00076 -0.00448 -0.00765
45 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000
46 3PY 0.00000 0.00000 0.00000 -0.00001 -0.00002
47 3PZ 0.00000 -0.00001 0.00000 0.00012 -0.00008
26 27 28 29 30
26 7PY 0.51879
27 7PZ 0.00000 0.18824
28 8D 0 0.00000 0.00000 0.00913
29 8D+1 0.00000 0.00000 0.00000 0.00145
30 8D-1 0.00000 0.00000 0.00000 0.00000 0.00145
31 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 3 H 1S -0.00624 -0.00576 0.00001 0.00000 0.00026
34 2S -0.01020 -0.00983 -0.00024 0.00000 0.00021
35 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
36 3PY 0.00000 -0.00020 0.00001 0.00000 0.00001
37 3PZ -0.00010 0.00053 0.00002 0.00000 0.00001
38 4 H 1S -0.00156 -0.00576 0.00001 0.00020 0.00007
39 2S -0.00255 -0.00983 -0.00024 0.00015 0.00005
40 3PX -0.00002 -0.00015 0.00000 0.00000 0.00000
41 3PY -0.00004 -0.00005 0.00000 0.00000 0.00000
42 3PZ -0.00003 0.00053 0.00002 0.00001 0.00000
43 5 H 1S -0.00156 -0.00576 0.00001 0.00020 0.00007
44 2S -0.00255 -0.00983 -0.00024 0.00015 0.00005
45 3PX -0.00002 -0.00015 0.00000 0.00000 0.00000
46 3PY -0.00004 -0.00005 0.00000 0.00000 0.00000
47 3PZ -0.00003 0.00053 0.00002 0.00001 0.00000
31 32 33 34 35
31 8D+2 0.00001
32 8D-2 0.00000 0.00001
33 3 H 1S 0.00001 0.00000 0.37591
34 2S 0.00001 0.00000 0.07835 0.04206
35 3PX 0.00000 0.00000 0.00000 0.00000 0.00035
36 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 4 H 1S 0.00000 0.00000 -0.00222 -0.00668 0.00032
39 2S 0.00000 0.00001 -0.00668 -0.00579 0.00022
40 3PX 0.00000 0.00000 -0.00002 -0.00014 0.00001
41 3PY 0.00000 0.00000 0.00062 0.00029 0.00002
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5 H 1S 0.00000 0.00000 -0.00222 -0.00668 0.00032
44 2S 0.00000 0.00001 -0.00668 -0.00579 0.00022
45 3PX 0.00000 0.00000 -0.00002 -0.00014 0.00001
46 3PY 0.00000 0.00000 0.00062 0.00029 0.00002
47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 3PY 0.00241
37 3PZ 0.00000 0.00035
38 4 H 1S 0.00028 0.00000 0.37591
39 2S -0.00007 0.00000 0.07835 0.04206
40 3PX 0.00004 0.00000 0.00000 0.00000 0.00190
41 3PY 0.00008 0.00000 0.00000 0.00000 0.00000
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5 H 1S 0.00028 0.00000 -0.00222 -0.00668 0.00060
44 2S -0.00007 0.00000 -0.00668 -0.00579 0.00014
45 3PX 0.00004 0.00000 0.00060 0.00014 0.00014
46 3PY 0.00008 0.00000 0.00000 0.00000 0.00000
47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 3PY 0.00087
42 3PZ 0.00000 0.00035
43 5 H 1S 0.00000 0.00000 0.37591
44 2S 0.00000 0.00000 0.07835 0.04206
45 3PX 0.00000 0.00000 0.00000 0.00000 0.00190
46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 47
46 3PY 0.00087
47 3PZ 0.00000 0.00035
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99859 0.99930 0.99930 0.00000
2 2S 0.66124 0.33062 0.33062 0.00000
3 3S 0.47835 0.23917 0.23917 0.00000
4 4PX 0.72505 0.36253 0.36253 0.00000
5 4PY 0.72505 0.36253 0.36253 0.00000
6 4PZ 0.50808 0.25404 0.25404 0.00000
7 5PX 0.33319 0.16660 0.16660 0.00000
8 5PY 0.33319 0.16660 0.16660 0.00000
9 5PZ 0.22641 0.11320 0.11320 0.00000
10 6D 0 0.02441 0.01220 0.01220 0.00000
11 6D+1 0.01278 0.00639 0.00639 0.00000
12 6D-1 0.01278 0.00639 0.00639 0.00000
13 6D+2 0.00998 0.00499 0.00499 0.00000
14 6D-2 0.00998 0.00499 0.00499 0.00000
15 2 Cl 1S 2.00010 1.00005 1.00005 0.00000
16 2S 2.00622 1.00311 1.00311 0.00000
17 3S 0.92835 0.46417 0.46417 0.00000
18 4S 1.00377 0.50189 0.50189 0.00000
19 5PX 2.00027 1.00014 1.00014 0.00000
20 5PY 2.00027 1.00014 1.00014 0.00000
21 5PZ 1.99938 0.99969 0.99969 0.00000
22 6PX 1.11597 0.55798 0.55798 0.00000
23 6PY 1.11597 0.55798 0.55798 0.00000
24 6PZ 0.79727 0.39864 0.39864 0.00000
25 7PX 0.86446 0.43223 0.43223 0.00000
26 7PY 0.86446 0.43223 0.43223 0.00000
27 7PZ 0.46631 0.23316 0.23316 0.00000
28 8D 0 0.02602 0.01301 0.01301 0.00000
29 8D+1 0.00520 0.00260 0.00260 0.00000
30 8D-1 0.00520 0.00260 0.00260 0.00000
31 8D+2 0.00003 0.00002 0.00002 0.00000
32 8D-2 0.00003 0.00002 0.00002 0.00000
33 3 H 1S 0.74737 0.37369 0.37369 0.00000
34 2S 0.13530 0.06765 0.06765 0.00000
35 3PX 0.00537 0.00269 0.00269 0.00000
36 3PY 0.02108 0.01054 0.01054 0.00000
37 3PZ 0.00476 0.00238 0.00238 0.00000
38 4 H 1S 0.74737 0.37369 0.37369 0.00000
39 2S 0.13530 0.06765 0.06765 0.00000
40 3PX 0.01715 0.00858 0.00858 0.00000
41 3PY 0.00930 0.00465 0.00465 0.00000
42 3PZ 0.00476 0.00238 0.00238 0.00000
43 5 H 1S 0.74737 0.37369 0.37369 0.00000
44 2S 0.13530 0.06765 0.06765 0.00000
45 3PX 0.01715 0.00858 0.00858 0.00000
46 3PY 0.00930 0.00465 0.00465 0.00000
47 3PZ 0.00476 0.00238 0.00238 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5
1 C 4.573452 0.244774 0.413614 0.413614 0.413614
2 Cl 0.244774 17.068611 -0.038032 -0.038032 -0.038032
3 H 0.413614 -0.038032 0.577779 -0.019740 -0.019740
4 H 0.413614 -0.038032 -0.019740 0.577779 -0.019740
5 H 0.413614 -0.038032 -0.019740 -0.019740 0.577779
Atomic-Atomic Spin Densities.
1 2 3 4 5
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.059067 0.000000
2 Cl -0.199289 0.000000
3 H 0.086119 0.000000
4 H 0.086119 0.000000
5 H 0.086119 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.199289 0.000000
2 Cl -0.199289 0.000000
Electronic spatial extent (au): <R**2>= 132.1189
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -2.2268 Tot= 2.2268
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -19.8466 YY= -19.8466 ZZ= -18.0676
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.5930 YY= -0.5930 ZZ= 1.1860
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.7727 ZZZ= 1.4339 XYY= 0.0000
XXY= -0.7727 XXZ= -0.9259 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.9259 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -27.2315 YYYY= -27.2315 ZZZZ= -115.8664 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.1984 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -9.0772 XXZZ= -23.8839 YYZZ= -23.8839
XXYZ= 1.1984 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 5.099276396429D+01 E-N=-1.288592552159D+03 KE= 4.990844462170D+02
Symmetry A' KE= 4.513230216053D+02
Symmetry A" KE= 4.776142461174D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -104.816526 137.133333
2 (A1)--O -11.299483 16.030336
3 (A1)--O -10.543047 21.786531
4 (A1)--O -8.010613 20.627077
5 (E)--O -8.007224 20.649064
6 (E)--O -8.007224 20.649064
7 (A1)--O -1.122214 2.408382
8 (A1)--O -0.915037 1.858517
9 (E)--O -0.615896 1.050512
10 (E)--O -0.615896 1.050512
11 (A1)--O -0.538672 1.936623
12 (E)--O -0.432338 2.181137
13 (E)--O -0.432338 2.181137
14 (A1)--V 0.167193 1.016417
15 (A1)--V 0.222359 1.415459
16 (E)--V 0.242894 0.584374
17 (E)--V 0.242894 0.584374
18 (E)--V 0.583365 1.288969
19 (E)--V 0.583365 1.288969
20 (A1)--V 0.594160 1.540269
21 (A1)--V 0.725469 3.070975
22 (E)--V 0.783927 3.060792
23 (E)--V 0.783927 3.060792
24 (E)--V 0.847288 2.104942
25 (E)--V 0.847288 2.104942
26 (A1)--V 0.856304 2.557705
27 (E)--V 0.934018 1.892215
28 (E)--V 0.934018 1.892215
29 (A1)--V 0.978063 2.927372
30 (E)--V 1.007517 2.083741
31 (E)--V 1.007517 2.083741
32 (A1)--V 1.242050 2.504960
33 (E)--V 1.344296 2.072845
34 (E)--V 1.344296 2.072845
35 (A1)--V 1.494072 3.016917
36 (A2)--V 1.640714 2.030918
37 (E)--V 1.847515 2.382467
38 (E)--V 1.847515 2.382467
39 (A1)--V 1.939975 3.000643
40 (E)--V 1.997031 2.615928
41 (E)--V 1.997031 2.615928
42 (A1)--V 2.163495 2.720927
43 (E)--V 2.405764 2.925640
44 (E)--V 2.405764 2.925640
45 (A1)--V 2.729610 4.140749
46 (E)--V 2.753254 4.439118
47 (E)--V 2.753254 4.439118
Total kinetic energy from orbitals= 4.990844462170D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
2 Cl(35) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:47:59 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H3Cl1\LOOS\25-Mar-2019
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\C\Cl,1,1.79885648\H
,1,1.08881113,2,108.3077969\H,1,1.08881113,2,108.3077969,3,120.,0\H,1,
1.08881113,2,108.3077969,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1
\HF=-499.1177962\MP2=-499.4029151\MP3=-499.4298069\PUHF=-499.1177962\P
MP2-0=-499.4029151\MP4SDQ=-499.4326352\CCSD=-499.4329161\CCSD(T)=-499.
4400543\RMSD=4.628e-09\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@
LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY.
Job cpu time: 0 days 0 hours 0 minutes 14.4 seconds.
File lengths (MBytes): RWF= 60 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:47:59 2019.
Reference in New Issue Copy Permalink