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srDFT_G2/Ref/Molecules/g09/CH3SH.out

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g09 output files
2019-03-26 09:43:27 +01:00
Entering Gaussian System, Link 0=g09
Input=CH3SH.inp
Output=CH3SH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39851.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39852.
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 23:47:59 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
S 1 CS
H 2 SH 1 CSH
H 1 CHA 2 HACS 3 180. 0
X 1 1. 2 XCS 3 0. 0
H 1 CHB 5 HALF 2 90. 0
H 1 CHB 5 HALF 2 -90. 0
Variables:
CS 1.82939
SH 1.34584
CHA 1.0914
CHB 1.0907
CSH 97.10359
HACS 106.02326
XCS 129.48465
HALF 55.21416
NAtoms= 6 NQM= 6 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 6
IAtWgt= 12 32 1 1 1 1
AtmWgt= 12.0000000 31.9720718 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 16.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:47:59 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 16 0 0.000000 0.000000 1.829390
3 1 0 1.335512 0.000000 1.995822
4 1 0 -1.048998 0.000000 -0.301256
5 1 0 0.480253 0.895780 -0.395674
6 1 0 0.480253 -0.895780 -0.395674
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 S 1.829390 0.000000
3 H 2.401437 1.345843 0.000000
4 H 1.091399 2.374879 3.310960 0.000000
5 H 1.090698 2.446217 2.693166 1.774808 0.000000
6 H 1.090698 2.446217 2.693166 1.774808 1.791560
6
6 H 0.000000
Stoichiometry CH4S
Framework group CS[SG(CH2S),X(H2)]
Deg. of freedom 8
Full point group CS NOp 2
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 -0.047962 1.160518 0.000000
2 16 0 -0.047962 -0.668872 0.000000
3 1 0 1.287550 -0.835304 0.000000
4 1 0 -1.096960 1.461774 0.000000
5 1 0 0.432291 1.556192 0.895780
6 1 0 0.432291 1.556192 -0.895780
---------------------------------------------------------------------
Rotational constants (GHZ): 102.6550132 12.7717235 12.2491091
Leave Link 202 at Mon Mar 25 23:48:00 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 92 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 -0.090635670085 2.193060453655 0.000000000000
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 -0.090635670085 2.193060453655 0.000000000000
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 -0.090635670085 2.193060453655 0.000000000000
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 -0.090635670085 2.193060453655 0.000000000000
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 -0.090635670085 2.193060453655 0.000000000000
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 -0.090635670085 2.193060453655 0.000000000000
0.5500000000D+00 0.1000000000D+01
Atom S2 Shell 7 S 9 bf 15 - 15 -0.090635670085 -1.263985693276 0.000000000000
0.1108000000D+06 0.2473264502D-03
0.1661000000D+05 0.1917849609D-02
0.3781000000D+04 0.9949164926D-02
0.1071000000D+04 0.4024606574D-01
0.3498000000D+03 0.1284272288D+00
0.1263000000D+03 0.3030281224D+00
0.4926000000D+02 0.4205361301D+00
0.2016000000D+02 0.2302228118D+00
0.5720000000D+01 0.2021310901D-01
Atom S2 Shell 8 S 8 bf 16 - 16 -0.090635670085 -1.263985693276 0.000000000000
0.3781000000D+04 -0.5704258203D-04
0.1071000000D+04 -0.1860388020D-03
0.3498000000D+03 -0.3427009259D-02
0.1263000000D+03 -0.1562304640D-01
0.4926000000D+02 -0.8130386109D-01
0.2016000000D+02 -0.5831059483D-01
0.5720000000D+01 0.5046764331D+00
0.2182000000D+01 0.5994579212D+00
Atom S2 Shell 9 S 8 bf 17 - 17 -0.090635670085 -1.263985693276 0.000000000000
0.3781000000D+04 -0.7060308248D-05
0.1071000000D+04 0.2628275250D-04
0.1263000000D+03 0.1430252033D-02
0.4926000000D+02 0.4150870042D-02
0.2016000000D+02 0.1071433285D-01
0.5720000000D+01 -0.1137041117D+00
0.2182000000D+01 -0.4134807352D+00
0.4327000000D+00 0.1219112878D+01
Atom S2 Shell 10 S 1 bf 18 - 18 -0.090635670085 -1.263985693276 0.000000000000
0.1570000000D+00 0.1000000000D+01
Atom S2 Shell 11 P 6 bf 19 - 21 -0.090635670085 -1.263985693276 0.000000000000
0.3997000000D+03 0.4492098529D-02
0.9419000000D+02 0.3429423432D-01
0.2975000000D+02 0.1448173162D+00
0.1077000000D+02 0.3552755390D+00
0.4119000000D+01 0.4613191954D+00
0.1625000000D+01 0.2056299248D+00
Atom S2 Shell 12 P 6 bf 22 - 24 -0.090635670085 -1.263985693276 0.000000000000
0.9419000000D+02 0.3591120971D-03
0.2975000000D+02 -0.2649934096D-02
0.1077000000D+02 -0.2500977796D-02
0.4119000000D+01 -0.4704960514D-01
0.1625000000D+01 0.1371651777D+00
0.4726000000D+00 0.9235408885D+00
Atom S2 Shell 13 P 1 bf 25 - 27 -0.090635670085 -1.263985693276 0.000000000000
0.1407000000D+00 0.1000000000D+01
Atom S2 Shell 14 D 1 bf 28 - 32 -0.090635670085 -1.263985693276 0.000000000000
0.4790000000D+00 0.1000000000D+01
Atom H3 Shell 15 S 3 bf 33 - 33 2.433116402610 -1.578496271018 0.000000000000
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 2.433116402610 -1.578496271018 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 17 P 1 bf 35 - 37 2.433116402610 -1.578496271018 0.000000000000
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 18 S 3 bf 38 - 38 -2.072954395657 2.762352079608 0.000000000000
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 -2.072954395657 2.762352079608 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 20 P 1 bf 40 - 42 -2.072954395657 2.762352079608 0.000000000000
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 21 S 3 bf 43 - 43 0.816911367463 2.940776280946 1.692778433249
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 0.816911367463 2.940776280946 1.692778433249
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 23 P 1 bf 45 - 47 0.816911367463 2.940776280946 1.692778433249
0.7270000000D+00 0.1000000000D+01
Atom H6 Shell 24 S 3 bf 48 - 48 0.816911367463 2.940776280946 -1.692778433249
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H6 Shell 25 S 1 bf 49 - 49 0.816911367463 2.940776280946 -1.692778433249
0.1220000000D+00 0.1000000000D+01
Atom H6 Shell 26 P 1 bf 50 - 52 0.816911367463 2.940776280946 -1.692778433249
0.7270000000D+00 0.1000000000D+01
There are 38 symmetry adapted cartesian basis functions of A' symmetry.
There are 16 symmetry adapted cartesian basis functions of A" symmetry.
There are 36 symmetry adapted basis functions of A' symmetry.
There are 16 symmetry adapted basis functions of A" symmetry.
52 basis functions, 132 primitive gaussians, 54 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 56.0459244567 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= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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 23:48:00 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= 52 RedAO= T EigKep= 2.05D-02 NBF= 36 16
NBsUse= 52 1.00D-06 EigRej= -1.00D+00 NBFU= 36 16
Leave Link 302 at Mon Mar 25 23:48:00 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 23:48:00 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+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= -437.479890162877
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
(A') (A') (A")
Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A')
(A") (A") (A') (A') (A') (A") (A") (A') (A') (A')
(A') (A") (A') (A') (A") (A") (A') (A") (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A") (A')
The electronic state of the initial guess is 1-A'.
Leave Link 401 at Mon Mar 25 23:48:00 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=1877412.
IVT= 28118 IEndB= 28118 NGot= 33554432 MDV= 32546585
LenX= 32546585 LenY= 32543228
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= 1378 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -437.628312923654
DIIS: error= 3.64D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -437.628312923654 IErMin= 1 ErrMin= 3.64D-02
ErrMax= 3.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01
IDIUse=3 WtCom= 6.36D-01 WtEn= 3.64D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.598 Goal= None Shift= 0.000
GapD= 0.598 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.25D-03 MaxDP=1.10D-01 OVMax= 1.25D-01
Cycle 2 Pass 1 IDiag 1:
E= -437.707158966163 Delta-E= -0.078846042509 Rises=F Damp=F
DIIS: error= 1.54D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -437.707158966163 IErMin= 2 ErrMin= 1.54D-02
ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-02 BMatP= 1.20D-01
IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01
Coeff-Com: 0.237D+00 0.763D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.200D+00 0.800D+00
Gap= 0.519 Goal= None Shift= 0.000
RMSDP=2.15D-03 MaxDP=3.31D-02 DE=-7.88D-02 OVMax= 4.12D-02
Cycle 3 Pass 1 IDiag 1:
E= -437.724599074304 Delta-E= -0.017440108141 Rises=F Damp=F
DIIS: error= 3.22D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -437.724599074304 IErMin= 3 ErrMin= 3.22D-03
ErrMax= 3.22D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.49D-04 BMatP= 1.79D-02
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.22D-02
Coeff-Com: -0.241D-01 0.124D+00 0.900D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.233D-01 0.120D+00 0.904D+00
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=4.86D-04 MaxDP=7.29D-03 DE=-1.74D-02 OVMax= 1.08D-02
Cycle 4 Pass 1 IDiag 1:
E= -437.725507477847 Delta-E= -0.000908403543 Rises=F Damp=F
DIIS: error= 6.44D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -437.725507477847 IErMin= 4 ErrMin= 6.44D-04
ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-05 BMatP= 7.49D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03
Coeff-Com: -0.190D-03-0.319D-01-0.867D-01 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.189D-03-0.317D-01-0.861D-01 0.112D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=9.24D-05 MaxDP=8.50D-04 DE=-9.08D-04 OVMax= 1.87D-03
Cycle 5 Pass 1 IDiag 1:
E= -437.725532506808 Delta-E= -0.000025028960 Rises=F Damp=F
DIIS: error= 1.30D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -437.725532506808 IErMin= 5 ErrMin= 1.30D-04
ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-07 BMatP= 1.25D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03
Coeff-Com: 0.963D-03-0.677D-02-0.450D-01-0.717D-01 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.962D-03-0.676D-02-0.449D-01-0.716D-01 0.112D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=3.45D-05 MaxDP=5.23D-04 DE=-2.50D-05 OVMax= 7.05D-04
Cycle 6 Pass 1 IDiag 1:
E= -437.725534340546 Delta-E= -0.000001833738 Rises=F Damp=F
DIIS: error= 1.76D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -437.725534340546 IErMin= 6 ErrMin= 1.76D-05
ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-08 BMatP= 6.48D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01
Coeff: -0.545D-04 0.182D-02 0.900D-02-0.211D-01-0.187D+00 0.120D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=8.10D-06 MaxDP=6.86D-05 DE=-1.83D-06 OVMax= 1.57D-04
Cycle 7 Pass 1 IDiag 1:
E= -437.725534422904 Delta-E= -0.000000082358 Rises=F Damp=F
DIIS: error= 6.91D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -437.725534422904 IErMin= 7 ErrMin= 6.91D-06
ErrMax= 6.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.56D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02
Coeff-Com: 0.108D+01
Coeff: -0.917D-04 0.449D-03 0.357D-02 0.554D-02-0.806D-01-0.914D-02
Coeff: 0.108D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=2.16D-06 MaxDP=2.42D-05 DE=-8.24D-08 OVMax= 4.81D-05
Cycle 8 Pass 1 IDiag 1:
E= -437.725534428988 Delta-E= -0.000000006084 Rises=F Damp=F
DIIS: error= 1.66D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -437.725534428988 IErMin= 8 ErrMin= 1.66D-06
ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 2.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01
Coeff-Com: -0.178D+00 0.124D+01
Coeff: 0.197D-04-0.202D-03-0.120D-02-0.266D-03 0.311D-01-0.914D-01
Coeff: -0.178D+00 0.124D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=6.81D-07 MaxDP=7.37D-06 DE=-6.08D-09 OVMax= 1.58D-05
Cycle 9 Pass 1 IDiag 1:
E= -437.725534429473 Delta-E= -0.000000000485 Rises=F Damp=F
DIIS: error= 2.31D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -437.725534429473 IErMin= 9 ErrMin= 2.31D-07
ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-12 BMatP= 1.37D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01
Coeff-Com: -0.156D-01-0.275D+00 0.127D+01
Coeff: -0.169D-05 0.309D-04 0.151D-03-0.427D-03-0.301D-02 0.216D-01
Coeff: -0.156D-01-0.275D+00 0.127D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=1.46D-07 MaxDP=1.46D-06 DE=-4.85D-10 OVMax= 3.10D-06
Cycle 10 Pass 1 IDiag 1:
E= -437.725534429488 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 4.66D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -437.725534429488 IErMin=10 ErrMin= 4.66D-08
ErrMax= 4.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 5.68D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02
Coeff-Com: 0.740D-02-0.409D-01-0.299D-01 0.106D+01
Coeff: -0.804D-06 0.776D-05 0.477D-04 0.961D-06-0.113D-02 0.326D-02
Coeff: 0.740D-02-0.409D-01-0.299D-01 0.106D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=2.07D-08 MaxDP=2.24D-07 DE=-1.47D-11 OVMax= 4.43D-07
Cycle 11 Pass 1 IDiag 1:
E= -437.725534429489 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.41D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -437.725534429489 IErMin=11 ErrMin= 1.41D-08
ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 1.88D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02
Coeff-Com: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01
Coeff: 0.196D-06-0.295D-05-0.147D-04 0.261D-04 0.328D-03-0.185D-02
Coeff: 0.234D-03 0.229D-01-0.830D-01-0.113D+00 0.117D+01
Gap= 0.511 Goal= None Shift= 0.000
RMSDP=6.12D-09 MaxDP=6.23D-08 DE=-1.82D-12 OVMax= 1.15D-07
SCF Done: E(ROHF) = -437.725534429 A.U. after 11 cycles
NFock= 11 Conv=0.61D-08 -V/T= 2.0002
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.376441995462D+02 PE=-1.152224314456D+03 EE= 2.208086560233D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Mon Mar 25 23:48:01 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= 2 NOp2=2 NOpUse= 2 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.22D-01 ExpMax= 1.11D+05 ExpMxC= 1.07D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 3.23D-04
Largest core mixing into a valence orbital is 1.23D-04
Largest valence mixing into a core orbital is 3.23D-04
Largest core mixing into a valence orbital is 1.23D-04
Range of M.O.s used for correlation: 7 52
NBasis= 52 NAE= 13 NBE= 13 NFC= 6 NFV= 0
NROrb= 46 NOA= 7 NOB= 7 NVA= 39 NVB= 39
Singles contribution to E2= -0.7145214981D-15
Leave Link 801 at Mon Mar 25 23:48:01 2019, MaxMem= 33554432 cpu: 0.4
(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= 33315231
LASXX= 151259 LTotXX= 151259 LenRXX= 317498
LTotAB= 166239 MaxLAS= 417634 LenRXY= 0
NonZer= 468757 LenScr= 1310720 LnRSAI= 417634
LnScr1= 1179648 LExtra= 0 Total= 3225500
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= 33315231
LASXX= 151259 LTotXX= 151259 LenRXX= 271093
LTotAB= 119834 MaxLAS= 417634 LenRXY= 0
NonZer= 422352 LenScr= 1179648 LnRSAI= 417634
LnScr1= 1179648 LExtra= 0 Total= 3048023
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 = 0.1272285609D-01 E2= -0.3178183908D-01
alpha-beta T2 = 0.8443774832D-01 E2= -0.2224565155D+00
beta-beta T2 = 0.1272285609D-01 E2= -0.3178183908D-01
ANorm= 0.1053510067D+01
E2 = -0.2860201936D+00 EUMP2 = -0.43801155462312D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.43772553443D+03 E(PMP2)= -0.43801155462D+03
Leave Link 804 at Mon Mar 25 23:48:02 2019, MaxMem= 33554432 cpu: 0.7
(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=1801064.
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= 1378 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)= 0.36916326D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 6.9808426D-02 conv= 1.00D-05.
RLE energy= -0.2802724595
E3= -0.31050719D-01 EROMP3= -0.43804260534D+03
E4(SDQ)= -0.36977518D-02 ROMP4(SDQ)= -0.43804630309D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.28015459 E(Corr)= -438.00568902
NORM(A)= 0.10512090D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.4704080D-01 conv= 1.00D-05.
RLE energy= -0.2859971183
DE(Corr)= -0.31066281 E(CORR)= -438.03619724 Delta=-3.05D-02
NORM(A)= 0.10532854D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.8555279D-01 conv= 1.00D-05.
RLE energy= -0.3060553735
DE(Corr)= -0.31208948 E(CORR)= -438.03762391 Delta=-1.43D-03
NORM(A)= 0.10619098D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7369407D-01 conv= 1.00D-05.
RLE energy= -0.3208262754
DE(Corr)= -0.31710189 E(CORR)= -438.04263632 Delta=-5.01D-03
NORM(A)= 0.10696815D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 8.8041968D-03 conv= 1.00D-05.
RLE energy= -0.3212050962
DE(Corr)= -0.32108717 E(CORR)= -438.04662160 Delta=-3.99D-03
NORM(A)= 0.10699495D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.1648076D-03 conv= 1.00D-05.
RLE energy= -0.3211899946
DE(Corr)= -0.32118988 E(CORR)= -438.04672431 Delta=-1.03D-04
NORM(A)= 0.10699532D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.6471746D-04 conv= 1.00D-05.
RLE energy= -0.3211906720
DE(Corr)= -0.32118996 E(CORR)= -438.04672439 Delta=-8.26D-08
NORM(A)= 0.10699551D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.6415871D-04 conv= 1.00D-05.
RLE energy= -0.3211905325
DE(Corr)= -0.32119089 E(CORR)= -438.04672532 Delta=-9.30D-07
NORM(A)= 0.10699548D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.3016071D-05 conv= 1.00D-05.
RLE energy= -0.3211901760
DE(Corr)= -0.32119024 E(CORR)= -438.04672467 Delta= 6.50D-07
NORM(A)= 0.10699548D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.0498506D-05 conv= 1.00D-05.
RLE energy= -0.3211903353
DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta=-9.00D-08
NORM(A)= 0.10699549D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.9287768D-06 conv= 1.00D-05.
RLE energy= -0.3211903455
DE(Corr)= -0.32119033 E(CORR)= -438.04672476 Delta= 8.92D-10
NORM(A)= 0.10699550D+01
CI/CC converged in 11 iterations to DelEn= 8.92D-10 Conv= 1.00D-07 ErrA1= 5.93D-06 Conv= 1.00D-05
Largest amplitude= 3.81D-02
Time for triples= 12.47 seconds.
T4(CCSD)= -0.83989251D-02
T5(CCSD)= 0.17251635D-03
CCSD(T)= -0.43805495117D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:48:39 2019, MaxMem= 33554432 cpu: 17.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A') (A")
(A') (A') (A")
Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A')
(A") (A") (A') (A') (A') (A") (A') (A") (A') (A')
(A') (A") (A') (A') (A") (A") (A') (A") (A') (A')
(A') (A") (A') (A') (A") (A') (A') (A") (A')
The electronic state is 1-A'.
Alpha occ. eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148
Alpha occ. eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908
Alpha occ. eigenvalues -- -0.52369 -0.45423 -0.35386
Alpha virt. eigenvalues -- 0.15719 0.19638 0.24414 0.25035 0.25064
Alpha virt. eigenvalues -- 0.50753 0.57139 0.58444 0.61704 0.68996
Alpha virt. eigenvalues -- 0.71777 0.78823 0.79279 0.83342 0.85250
Alpha virt. eigenvalues -- 0.87135 0.88506 0.89647 0.91455 1.17668
Alpha virt. eigenvalues -- 1.25269 1.30740 1.33786 1.42533 1.66133
Alpha virt. eigenvalues -- 1.71197 1.72052 1.87116 1.87774 1.90798
Alpha virt. eigenvalues -- 1.98686 2.00726 2.21037 2.36570 2.41124
Alpha virt. eigenvalues -- 2.43056 2.73938 2.76920 2.78685
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -91.94837 -11.26531 -8.95086 -6.63295 -6.63148
1 1 C 1S 0.00000 0.99735 -0.00009 0.00007 -0.00011
2 2S -0.00002 0.01830 -0.00021 -0.00024 0.00014
3 3S 0.00017 -0.00882 0.00253 0.00082 -0.00013
4 4PX 0.00000 -0.00007 0.00002 0.00003 0.00005
5 4PY 0.00001 -0.00013 0.00011 0.00005 -0.00018
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00006 0.00008 -0.00010 -0.00026
8 5PY -0.00012 0.00070 -0.00215 -0.00033 -0.00008
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00002 0.00022 0.00033 -0.00003 -0.00006
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 0.00002 0.00038 0.00044 -0.00007 -0.00007
14 6D-2 -0.00001 0.00003 -0.00009 0.00001 0.00008
15 2 S 1S 1.00126 -0.00001 -0.27496 0.00022 0.00208
16 2S -0.00443 -0.00007 1.03572 -0.00072 -0.00766
17 3S 0.00083 -0.00017 0.03593 0.00038 0.00143
18 4S -0.00068 0.00180 -0.01566 -0.00084 -0.00087
19 5PX 0.00005 -0.00001 0.00509 0.72721 0.68088
20 5PY 0.00004 -0.00004 0.00451 -0.68065 0.72739
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX 0.00003 0.00002 0.00172 0.00868 0.00736
23 6PY 0.00000 0.00031 0.00112 -0.00823 0.00805
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX -0.00006 0.00005 -0.00196 -0.00078 -0.00052
26 7PY -0.00014 0.00100 -0.00272 0.00029 -0.00047
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 8D 0 0.00000 -0.00002 -0.00015 0.00003 -0.00025
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 0.00004 0.00005 0.00055 0.00075 -0.00009
32 8D-2 -0.00001 -0.00001 -0.00019 -0.00002 0.00042
33 3 H 1S -0.00003 -0.00018 -0.00041 0.00021 0.00035
34 2S 0.00011 0.00010 0.00269 0.00028 0.00028
35 3PX 0.00006 0.00003 0.00097 -0.00004 -0.00021
36 3PY 0.00000 0.00007 0.00002 -0.00002 -0.00005
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 4 H 1S -0.00002 0.00008 -0.00030 -0.00009 0.00000
39 2S 0.00002 0.00127 0.00049 -0.00028 -0.00012
40 3PX 0.00000 -0.00038 0.00002 -0.00001 0.00003
41 3PY 0.00000 0.00010 -0.00003 0.00008 0.00001
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008
44 2S 0.00003 0.00122 0.00064 -0.00001 0.00018
45 3PX 0.00000 0.00016 -0.00002 0.00002 0.00001
46 3PY 0.00001 0.00013 0.00000 0.00004 -0.00007
47 3PZ 0.00000 0.00030 -0.00006 0.00000 -0.00002
48 6 H 1S -0.00002 0.00008 -0.00032 -0.00008 0.00008
49 2S 0.00003 0.00122 0.00064 -0.00001 0.00018
50 3PX 0.00000 0.00016 -0.00002 0.00002 0.00001
51 3PY 0.00001 0.00013 0.00000 0.00004 -0.00007
52 3PZ 0.00000 -0.00030 0.00006 0.00000 0.00002
6 7 8 9 10
O O O O O
Eigenvalues -- -6.62910 -1.03304 -0.86533 -0.60411 -0.58908
1 1 C 1S 0.00000 -0.14206 0.12069 -0.00627 0.00000
2 2S 0.00000 0.28204 -0.24630 0.01256 0.00000
3 3S 0.00000 0.18946 -0.18847 -0.00080 0.00000
4 4PX 0.00000 -0.00137 0.01331 0.35613 0.00000
5 4PY 0.00000 -0.05648 -0.11907 0.10713 0.00000
6 4PZ 0.00003 0.00000 0.00000 0.00000 0.42259
7 5PX 0.00000 0.00487 0.00536 0.17389 0.00000
8 5PY 0.00000 -0.02171 -0.04021 0.05269 0.00000
9 5PZ -0.00023 0.00000 0.00000 0.00000 0.19427
10 6D 0 0.00000 -0.00919 -0.00596 0.02001 0.00000
11 6D+1 -0.00003 0.00000 0.00000 0.00000 0.01984
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00620
13 6D+2 0.00000 -0.01377 -0.01128 -0.00309 0.00000
14 6D-2 0.00000 -0.00082 -0.00218 -0.00103 0.00000
15 2 S 1S 0.00000 0.04961 0.05134 -0.01054 0.00000
16 2S 0.00000 -0.18718 -0.19029 0.03935 0.00000
17 3S 0.00000 0.30698 0.32988 -0.07138 0.00000
18 4S 0.00000 0.28753 0.33211 -0.09643 0.00000
19 5PX 0.00000 -0.01588 -0.03486 -0.10314 0.00000
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42 3PZ 0.00002 0.00000 0.00000 0.00000 0.01291
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O O O V V
Eigenvalues -- -0.52369 -0.45423 -0.35386 0.15719 0.19638
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46 3PY 0.00739 -0.00272 0.00180 -0.00061 -0.00155
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50 3PX -0.00684 0.00096 -0.00270 0.00379 0.00609
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52 3PZ -0.00064 -0.00880 0.00176 -0.00895 -0.00443
16 17 18 19 20
V V V V V
Eigenvalues -- 0.24414 0.25035 0.25064 0.50753 0.57139
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52 3PZ 0.00201 -0.01369 -0.01832 0.02155 0.00769
21 22 23 24 25
V V V V V
Eigenvalues -- 0.58444 0.61704 0.68996 0.71777 0.78823
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52 3PZ -0.01222 0.00778 -0.01232 0.00206 -0.03883
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V V V V V
Eigenvalues -- 0.79279 0.83342 0.85250 0.87135 0.88506
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8 5PY 1.25252 0.24066 0.17680 0.00000 0.15973
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16 2S -0.11715 -0.15432 -0.09913 0.00000 -0.16810
17 3S -0.69801 -0.97370 -0.63119 0.00000 -1.02223
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36 3PY -0.00134 0.03043 -0.12567 0.00000 0.00766
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49 2S -0.15839 0.47048 0.37298 1.48900 -0.52844
50 3PX -0.03764 -0.06041 0.06582 -0.09779 0.00870
51 3PY -0.03318 -0.07442 -0.01678 -0.11056 0.01527
52 3PZ 0.01913 0.04554 0.14536 0.17498 -0.04831
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V V V V V
Eigenvalues -- 0.89647 0.91455 1.17668 1.25269 1.30740
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V V V V V
Eigenvalues -- 1.33786 1.42533 1.66133 1.71197 1.72052
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11 6D+1 0.00000 0.00000 0.01829 -0.05408 0.00000
12 6D-1 0.00000 0.00000 0.00628 -0.07646 0.00000
13 6D+2 0.13229 0.05291 0.00000 0.00000 -0.01658
14 6D-2 0.41673 0.04059 0.00000 0.00000 0.11897
15 2 S 1S -0.00303 0.05760 0.00000 0.00000 0.00928
16 2S -0.02909 0.35472 0.00000 0.00000 0.05505
17 3S -0.08822 1.35123 0.00000 0.00000 0.21616
18 4S 0.21535 -3.27224 0.00000 0.00000 -0.43316
19 5PX 0.01699 0.00180 0.00000 0.00000 -0.00423
20 5PY 0.00013 0.01234 0.00000 0.00000 0.01112
21 5PZ 0.00000 0.00000 0.00101 0.01863 0.00000
22 6PX -0.16869 0.03807 0.00000 0.00000 0.03370
23 6PY 0.04791 -0.01678 0.00000 0.00000 0.02627
24 6PZ 0.00000 0.00000 -0.00091 -0.02344 0.00000
25 7PX 0.74364 -0.43868 0.00000 0.00000 -0.21806
26 7PY -0.24821 -1.51205 0.00000 0.00000 -0.40052
27 7PZ 0.00000 0.00000 -0.02274 -0.26074 0.00000
28 8D 0 -0.09027 0.55264 0.00000 0.00000 0.08267
29 8D+1 0.00000 0.00000 -0.02496 -0.51738 0.00000
30 8D-1 0.00000 0.00000 -0.00538 0.01108 0.00000
31 8D+2 0.49015 0.25277 0.00000 0.00000 -0.05275
32 8D-2 0.32722 0.05834 0.00000 0.00000 -0.50401
33 3 H 1S -0.54998 0.49034 0.00000 0.00000 0.05661
34 2S -0.02052 0.18390 0.00000 0.00000 0.10324
35 3PX -0.05609 -0.01688 0.00000 0.00000 0.07956
36 3PY 0.19379 0.03108 0.00000 0.00000 0.98476
37 3PZ 0.00000 0.00000 0.05573 1.04983 0.00000
38 4 H 1S -0.28402 -0.65249 0.00000 0.00000 0.25859
39 2S -0.15406 -0.42328 0.00000 0.00000 -0.05122
40 3PX -0.08884 -0.01357 0.00000 0.00000 -0.02388
41 3PY -0.36661 -0.00952 0.00000 0.00000 0.20905
42 3PZ 0.00000 0.00000 0.58946 -0.04336 0.00000
43 5 H 1S 0.03294 -0.70162 -0.02418 0.05144 -0.11864
44 2S 0.10764 -0.35340 -0.01170 -0.02747 0.07612
45 3PX 0.04900 0.00505 0.52218 0.00763 -0.13707
46 3PY 0.14618 -0.01138 0.03853 -0.06572 -0.00676
47 3PZ -0.11686 0.01466 -0.30931 0.05059 0.03741
48 6 H 1S 0.03294 -0.70162 0.02418 -0.05144 -0.11864
49 2S 0.10764 -0.35340 0.01170 0.02747 0.07612
50 3PX 0.04900 0.00505 -0.52218 -0.00763 -0.13707
51 3PY 0.14618 -0.01138 -0.03853 0.06572 -0.00676
52 3PZ 0.11686 -0.01466 -0.30931 0.05059 -0.03741
41 42 43 44 45
V V V V V
Eigenvalues -- 1.87116 1.87774 1.90798 1.98686 2.00726
1 1 C 1S 0.00000 -0.01094 0.05025 -0.00382 0.00000
2 2S 0.00000 -0.05693 0.24047 -0.04392 0.00000
3 3S 0.00000 0.30940 -1.39044 0.10463 0.00000
4 4PX 0.00000 -0.08353 -0.05155 -0.19186 0.00000
5 4PY 0.00000 -0.02252 0.11928 0.00479 0.00000
6 4PZ -0.09501 0.00000 0.00000 0.00000 -0.15841
7 5PX 0.00000 1.14336 0.43042 -0.00748 0.00000
8 5PY 0.00000 -0.43005 1.61861 -0.07975 0.00000
9 5PZ 1.30933 0.00000 0.00000 0.00000 -0.18192
10 6D 0 0.00000 0.14193 0.57474 0.42246 0.00000
11 6D+1 0.45577 0.00000 0.00000 0.00000 0.46503
12 6D-1 0.12690 0.00000 0.00000 0.00000 0.82086
13 6D+2 0.00000 -0.43961 0.58932 -0.47001 0.00000
14 6D-2 0.00000 -0.09487 0.10472 0.69575 0.00000
15 2 S 1S 0.00000 -0.00286 -0.00032 -0.00901 0.00000
16 2S 0.00000 0.05176 -0.18278 0.00955 0.00000
17 3S 0.00000 0.03458 -0.27464 -0.12094 0.00000
18 4S 0.00000 -0.48147 1.87495 -0.11074 0.00000
19 5PX 0.00000 0.02824 -0.01518 0.00012 0.00000
20 5PY 0.00000 0.03486 -0.13166 0.01784 0.00000
21 5PZ 0.00541 0.00000 0.00000 0.00000 -0.03251
22 6PX 0.00000 -0.10465 0.06887 -0.04250 0.00000
23 6PY 0.00000 -0.15192 0.54982 -0.09051 0.00000
24 6PZ 0.00109 0.00000 0.00000 0.00000 0.11107
25 7PX 0.00000 -0.20665 -0.01574 -0.03257 0.00000
26 7PY 0.00000 -0.20329 0.86462 0.06344 0.00000
27 7PZ -0.30015 0.00000 0.00000 0.00000 0.01878
28 8D 0 0.00000 0.13234 -0.36215 0.00610 0.00000
29 8D+1 -0.06811 0.00000 0.00000 0.00000 -0.06803
30 8D-1 -0.21585 0.00000 0.00000 0.00000 0.27868
31 8D+2 0.00000 0.13639 -0.45951 0.02551 0.00000
32 8D-2 0.00000 -0.14569 -0.01615 0.30430 0.00000
33 3 H 1S 0.00000 0.09339 -0.07822 0.02482 0.00000
34 2S 0.00000 -0.04914 -0.07009 0.11623 0.00000
35 3PX 0.00000 -0.10171 0.09590 -0.24916 0.00000
36 3PY 0.00000 -0.17813 -0.09877 -0.16420 0.00000
37 3PZ 0.10853 0.00000 0.00000 0.00000 0.01783
38 4 H 1S 0.00000 0.58522 0.16663 0.49644 0.00000
39 2S 0.00000 0.31915 0.05644 -0.32739 0.00000
40 3PX 0.00000 -0.40319 -0.11752 -0.17563 0.00000
41 3PY 0.00000 -0.34119 -0.44239 0.50590 0.00000
42 3PZ -0.51265 0.00000 0.00000 0.00000 0.32421
43 5 H 1S -0.60037 -0.19848 -0.24210 -0.22649 -0.37271
44 2S -0.26972 -0.12109 -0.10532 0.13309 0.32992
45 3PX -0.01736 -0.47730 -0.14728 0.20844 -0.14866
46 3PY 0.28518 0.28369 -0.34032 -0.23709 -0.52265
47 3PZ -0.44057 0.03226 -0.00871 -0.16877 0.03121
48 6 H 1S 0.60037 -0.19848 -0.24210 -0.22649 0.37271
49 2S 0.26972 -0.12109 -0.10532 0.13309 -0.32992
50 3PX 0.01736 -0.47730 -0.14728 0.20844 0.14866
51 3PY -0.28518 0.28369 -0.34032 -0.23709 0.52265
52 3PZ -0.44057 -0.03226 0.00871 0.16877 0.03121
46 47 48 49 50
V V V V V
Eigenvalues -- 2.21037 2.36570 2.41124 2.43056 2.73938
1 1 C 1S 0.01193 -0.01402 0.00000 0.00157 -0.03380
2 2S -0.06224 -0.00987 0.00000 -0.01604 1.39585
3 3S -0.32705 0.18459 0.00000 0.02799 1.20365
4 4PX -0.01846 -0.22533 0.00000 -0.01757 -0.11254
5 4PY -0.14218 -0.07086 0.00000 -0.00171 0.66975
6 4PZ 0.00000 0.00000 -0.10738 0.00000 0.00000
7 5PX 0.05401 -0.15339 0.00000 -0.42548 -0.07333
8 5PY -0.50031 -0.26591 0.00000 0.02399 0.59106
9 5PZ 0.00000 0.00000 -0.47083 0.00000 0.00000
10 6D 0 0.47883 0.15725 0.00000 0.79451 0.34374
11 6D+1 0.00000 0.00000 0.97849 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.68569 0.00000 0.00000
13 6D+2 0.77798 -0.19557 0.00000 -0.32271 0.63564
14 6D-2 0.10534 -0.15113 0.00000 -0.79232 0.01502
15 2 S 1S 0.00446 0.02118 0.00000 -0.00226 0.00007
16 2S -0.01911 -0.07858 0.00000 0.03711 -0.03777
17 3S 0.03804 0.21742 0.00000 0.01491 -0.05095
18 4S -0.08407 0.59182 0.00000 -0.30688 0.33237
19 5PX 0.00530 -0.16575 0.00000 0.07207 -0.00026
20 5PY -0.04284 0.03650 0.00000 -0.01515 -0.02907
21 5PZ 0.00000 0.00000 0.01937 0.00000 0.00000
22 6PX -0.02859 0.80211 0.00000 -0.31872 0.00036
23 6PY 0.15826 -0.15900 0.00000 0.08049 0.13140
24 6PZ 0.00000 0.00000 -0.06897 0.00000 0.00000
25 7PX 0.00116 0.46889 0.00000 -0.08635 -0.05113
26 7PY 0.03897 -0.24783 0.00000 -0.03913 0.21616
27 7PZ 0.00000 0.00000 0.05907 0.00000 0.00000
28 8D 0 -0.11424 -0.38788 0.00000 0.07092 -0.07010
29 8D+1 0.00000 0.00000 -0.07375 0.00000 0.00000
30 8D-1 0.00000 0.00000 -0.09667 0.00000 0.00000
31 8D+2 -0.22699 0.80874 0.00000 -0.21930 -0.14739
32 8D-2 0.08140 -0.19883 0.00000 -0.13968 0.01853
33 3 H 1S 0.06111 -0.77038 0.00000 0.21622 -0.00605
34 2S -0.04008 -0.65471 0.00000 0.21468 0.09347
35 3PX -0.06962 1.39769 0.00000 -0.38877 -0.04398
36 3PY -0.15340 -0.13602 0.00000 0.21295 -0.01680
37 3PZ 0.00000 0.00000 0.03564 0.00000 0.00000
38 4 H 1S -0.04018 -0.04314 0.00000 0.03201 -0.84753
39 2S 0.14719 -0.11988 0.00000 -0.24541 -0.41490
40 3PX 0.22510 -0.20874 0.00000 -0.08606 -0.95643
41 3PY 0.62752 0.01108 0.00000 -0.50457 0.28164
42 3PZ 0.00000 0.00000 0.89600 0.00000 0.00000
43 5 H 1S -0.05645 0.00752 -0.00344 -0.03204 -0.75541
44 2S 0.14947 0.12462 0.24215 0.11585 -0.36490
45 3PX -0.17618 0.14563 -0.50278 0.58774 0.40454
46 3PY 0.60223 0.07942 0.36724 0.25272 0.34632
47 3PZ -0.26913 -0.21326 0.07819 -0.42067 0.73462
48 6 H 1S -0.05645 0.00752 0.00344 -0.03204 -0.75541
49 2S 0.14947 0.12462 -0.24215 0.11585 -0.36490
50 3PX -0.17618 0.14563 0.50278 0.58774 0.40454
51 3PY 0.60223 0.07942 -0.36724 0.25272 0.34632
52 3PZ 0.26913 0.21326 0.07819 0.42067 -0.73462
51 52
V V
Eigenvalues -- 2.76920 2.78685
1 1 C 1S 0.00000 -0.00156
2 2S 0.00000 0.07604
3 3S 0.00000 0.01021
4 4PX 0.00000 1.35472
5 4PY 0.00000 0.11044
6 4PZ 1.39406 0.00000
7 5PX 0.00000 1.08618
8 5PY 0.00000 0.07001
9 5PZ 1.08837 0.00000
10 6D 0 0.00000 1.02837
11 6D+1 1.08658 0.00000
12 6D-1 0.86106 0.00000
13 6D+2 0.00000 -0.66281
14 6D-2 0.00000 0.73149
15 2 S 1S 0.00000 0.00032
16 2S 0.00000 -0.02747
17 3S 0.00000 -0.03209
18 4S 0.00000 0.25175
19 5PX 0.00000 -0.01998
20 5PY 0.00000 0.00370
21 5PZ -0.00171 0.00000
22 6PX 0.00000 0.08105
23 6PY 0.00000 -0.01827
24 6PZ -0.00205 0.00000
25 7PX 0.00000 0.07257
26 7PY 0.00000 0.01420
27 7PZ -0.08867 0.00000
28 8D 0 0.00000 -0.09396
29 8D+1 -0.03201 0.00000
30 8D-1 0.00900 0.00000
31 8D+2 0.00000 0.14904
32 8D-2 0.00000 -0.00224
33 3 H 1S 0.00000 -0.16262
34 2S 0.00000 -0.15425
35 3PX 0.00000 0.18373
36 3PY 0.00000 -0.10728
37 3PZ 0.01562 0.00000
38 4 H 1S 0.00000 1.49357
39 2S 0.00000 0.73585
40 3PX 0.00000 1.25561
41 3PY 0.00000 -0.35454
42 3PZ 0.00154 0.00000
43 5 H 1S -1.31086 -0.79695
44 2S -0.63747 -0.37549
45 3PX 0.50937 0.31293
46 3PY 0.42812 0.27809
47 3PZ 0.96830 0.58421
48 6 H 1S 1.31086 -0.79695
49 2S 0.63747 -0.37549
50 3PX -0.50937 0.31293
51 3PY -0.42812 0.27809
52 3PZ 0.96830 -0.58421
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02972
2 2S -0.05209 0.14171
3 3S -0.05983 0.10261 0.08067
4 4PX -0.00028 0.00062 0.00270 0.18975
5 4PY -0.00230 0.00435 -0.02247 0.00109 0.15922
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX -0.00108 0.00238 0.00325 0.09253 -0.00201
8 5PY 0.00130 -0.00134 -0.01565 -0.00181 0.08452
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00092 -0.00138 -0.00197 0.00866 0.00777
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 0.00130 -0.00182 -0.00303 -0.00657 0.01216
14 6D-2 0.00002 0.00004 -0.00010 0.00338 0.00054
15 2 S 1S -0.00047 0.00062 -0.00225 0.00071 -0.00577
16 2S 0.00195 -0.00306 0.00906 -0.00372 0.01956
17 3S -0.00162 0.00053 -0.01285 0.00323 -0.03808
18 4S 0.00611 -0.01107 -0.03025 0.01840 0.00136
19 5PX 0.00004 0.00001 -0.00008 0.00033 0.00013
20 5PY 0.01193 -0.02432 -0.03244 -0.00138 0.07000
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX -0.00009 -0.00020 0.00187 -0.00239 -0.00029
23 6PY -0.02541 0.05233 0.06957 0.00337 -0.15820
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX -0.00243 0.00490 0.00861 -0.00739 -0.01363
26 7PY -0.01226 0.02714 0.04057 -0.00020 -0.09961
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 8D 0 0.00328 -0.00662 -0.00672 0.00216 0.01063
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 0.00686 -0.01383 -0.01466 -0.00306 0.02474
32 8D-2 -0.00066 0.00135 0.00206 0.01301 -0.00424
33 3 H 1S 0.00337 -0.00844 -0.01450 -0.01680 0.01661
34 2S 0.00249 -0.00509 -0.00710 -0.01778 0.01830
35 3PX 0.00011 -0.00002 0.00086 0.00106 0.00026
36 3PY -0.00014 0.00041 0.00093 -0.00040 -0.00353
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 4 H 1S -0.03507 0.07044 0.04286 -0.16280 0.04195
39 2S -0.00256 0.00760 0.00151 -0.05813 0.02044
40 3PX -0.00504 0.00936 0.00604 -0.00909 0.00414
41 3PY 0.00136 -0.00251 -0.00227 0.00446 0.00293
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435
44 2S -0.00232 0.00712 0.00110 0.02840 0.02418
45 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234
46 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223
47 3PZ 0.00432 -0.00808 -0.00520 -0.00598 -0.00470
48 6 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435
49 2S -0.00232 0.00712 0.00110 0.02840 0.02418
50 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234
51 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223
52 3PZ -0.00432 0.00808 0.00520 0.00598 0.00470
6 7 8 9 10
6 4PZ 0.19070
7 5PX 0.00000 0.04521
8 5PY 0.00000 -0.00228 0.04559
9 5PZ 0.08880 0.00000 0.00000 0.04145
10 6D 0 0.00000 0.00406 0.00394 0.00000 0.00082
11 6D+1 0.00939 0.00000 0.00000 0.00441 0.00000
12 6D-1 0.00573 0.00000 0.00000 0.00292 0.00000
13 6D+2 0.00000 -0.00342 0.00639 0.00000 0.00035
14 6D-2 0.00000 0.00159 0.00023 0.00000 0.00022
15 2 S 1S 0.00000 0.00040 -0.00085 0.00000 -0.00064
16 2S 0.00000 -0.00196 0.00158 0.00000 0.00230
17 3S 0.00000 0.00198 -0.00925 0.00000 -0.00364
18 4S 0.00000 0.00804 0.01282 0.00000 -0.00074
19 5PX 0.00000 -0.00082 -0.00067 0.00000 0.00050
20 5PY 0.00000 -0.00239 0.03947 0.00000 0.00341
21 5PZ 0.00291 0.00000 0.00000 0.00359 0.00000
22 6PX 0.00000 0.00037 0.00056 0.00000 -0.00125
23 6PY 0.00000 0.00519 -0.08865 0.00000 -0.00768
24 6PZ -0.00808 0.00000 0.00000 -0.00949 0.00000
25 7PX 0.00000 -0.00227 -0.00775 0.00000 -0.00163
26 7PY 0.00000 0.00221 -0.05606 0.00000 -0.00490
27 7PZ -0.02706 0.00000 0.00000 -0.01828 0.00000
28 8D 0 0.00000 0.00066 0.00577 0.00000 0.00078
29 8D+1 0.00057 0.00000 0.00000 0.00013 0.00000
30 8D-1 0.01087 0.00000 0.00000 0.00496 0.00000
31 8D+2 0.00000 -0.00193 0.01407 0.00000 0.00101
32 8D-2 0.00000 0.00642 -0.00260 0.00000 0.00040
33 3 H 1S 0.00000 -0.00723 0.01407 0.00000 -0.00164
34 2S 0.00000 -0.00849 0.01087 0.00000 -0.00037
35 3PX 0.00000 0.00041 -0.00052 0.00000 0.00025
36 3PY 0.00000 -0.00011 -0.00189 0.00000 -0.00021
37 3PZ -0.00083 0.00000 0.00000 -0.00059 0.00000
38 4 H 1S 0.00000 -0.07894 0.02252 0.00000 -0.00621
39 2S 0.00000 -0.02844 0.01155 0.00000 -0.00184
40 3PX 0.00000 -0.00436 0.00209 0.00000 -0.00032
41 3PY 0.00000 0.00209 0.00157 0.00000 0.00037
42 3PZ 0.00585 0.00000 0.00000 0.00272 0.00000
43 5 H 1S 0.14035 0.03706 0.02615 0.06571 0.00527
44 2S 0.05226 0.01347 0.01252 0.02480 0.00241
45 3PX -0.00576 0.00119 -0.00118 -0.00267 0.00005
46 3PY -0.00428 -0.00122 0.00131 -0.00199 0.00004
47 3PZ -0.00544 -0.00296 -0.00224 -0.00252 -0.00040
48 6 H 1S -0.14035 0.03706 0.02615 -0.06571 0.00527
49 2S -0.05226 0.01347 0.01252 -0.02480 0.00241
50 3PX 0.00576 0.00119 -0.00118 0.00267 0.00005
51 3PY 0.00428 -0.00122 0.00131 0.00199 0.00004
52 3PZ -0.00544 0.00296 0.00224 -0.00252 0.00040
11 12 13 14 15
11 6D+1 0.00048
12 6D-1 0.00038 0.00083
13 6D+2 0.00000 0.00000 0.00127
14 6D-2 0.00000 0.00000 -0.00012 0.00029
15 2 S 1S 0.00000 0.00000 -0.00123 0.00025 1.08395
16 2S 0.00000 0.00000 0.00459 -0.00110 -0.31123
17 3S 0.00000 0.00000 -0.00713 0.00149 0.02774
18 4S 0.00000 0.00000 -0.00522 0.00422 0.04453
19 5PX 0.00000 0.00000 -0.00052 0.00314 0.00264
20 5PY 0.00000 0.00000 0.00529 0.00064 0.00206
21 5PZ 0.00107 0.00649 0.00000 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00113 -0.00678 -0.00679
23 6PY 0.00000 0.00000 -0.01185 -0.00135 -0.00484
24 6PZ -0.00261 -0.01502 0.00000 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00018 -0.00473 -0.00617
26 7PY 0.00000 0.00000 -0.00700 -0.00164 -0.00452
27 7PZ -0.00352 -0.01548 0.00000 0.00000 0.00000
28 8D 0 0.00000 0.00000 0.00075 0.00059 0.00019
29 8D+1 -0.00002 -0.00033 0.00000 0.00000 0.00000
30 8D-1 0.00050 0.00006 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00219 -0.00074 -0.00050
32 8D-2 0.00000 0.00000 -0.00076 0.00027 -0.00011
33 3 H 1S 0.00000 0.00000 0.00147 -0.00600 0.00662
34 2S 0.00000 0.00000 0.00231 -0.00267 -0.00204
35 3PX 0.00000 0.00000 0.00012 0.00043 -0.00164
36 3PY 0.00000 0.00000 -0.00024 -0.00012 -0.00004
37 3PZ -0.00012 -0.00055 0.00000 0.00000 0.00000
38 4 H 1S 0.00000 0.00000 0.00793 -0.00311 -0.00216
39 2S 0.00000 0.00000 0.00355 -0.00153 -0.00130
40 3PX 0.00000 0.00000 0.00049 -0.00014 -0.00008
41 3PY 0.00000 0.00000 0.00010 0.00010 -0.00006
42 3PZ 0.00029 0.00018 0.00000 0.00000 0.00000
43 5 H 1S 0.00705 0.00513 0.00040 0.00169 -0.00087
44 2S 0.00275 0.00276 0.00061 0.00101 0.00029
45 3PX -0.00028 -0.00016 -0.00020 0.00005 0.00005
46 3PY -0.00021 -0.00011 0.00030 -0.00005 -0.00010
47 3PZ -0.00026 -0.00013 -0.00002 -0.00013 0.00005
48 6 H 1S -0.00705 -0.00513 0.00040 0.00169 -0.00087
49 2S -0.00275 -0.00276 0.00061 0.00101 0.00029
50 3PX 0.00028 0.00016 -0.00020 0.00005 0.00005
51 3PY 0.00021 0.00011 0.00030 -0.00005 -0.00010
52 3PZ -0.00026 -0.00013 0.00002 0.00013 -0.00005
16 17 18 19 20
16 2S 1.15590
17 3S -0.10169 0.23379
18 4S -0.17212 0.25795 0.32236
19 5PX -0.01082 0.01715 0.04526 1.03375
20 5PY -0.00857 0.01271 0.03755 0.00488 1.03219
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX 0.02843 -0.04106 -0.10964 -0.07926 -0.01127
23 6PY 0.02063 -0.02826 -0.08694 -0.01117 -0.07791
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX 0.02507 -0.04256 -0.09465 -0.06178 -0.01619
26 7PY 0.01836 -0.03215 -0.07705 -0.01672 -0.05808
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 8D 0 -0.00106 0.00105 0.00981 0.00688 0.00664
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 0.00207 -0.00250 -0.00238 -0.01005 0.01290
32 8D-2 0.00036 -0.00107 -0.00091 0.00108 -0.00219
33 3 H 1S -0.02290 0.04042 -0.00695 -0.07895 0.01003
34 2S 0.00892 -0.00911 -0.02917 -0.03236 0.00675
35 3PX 0.00625 -0.00897 -0.00579 0.00559 -0.00078
36 3PY 0.00023 -0.00018 -0.00221 -0.00144 -0.00188
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 4 H 1S 0.00822 -0.01497 -0.02735 -0.00499 0.00644
39 2S 0.00520 -0.00755 -0.01324 -0.00790 0.00767
40 3PX 0.00025 -0.00066 -0.00106 0.00013 0.00026
41 3PY 0.00017 -0.00044 0.00100 0.00024 0.00172
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060
44 2S -0.00168 0.00223 0.01461 0.00584 0.01060
45 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026
46 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155
47 3PZ -0.00006 0.00050 -0.00050 -0.00008 -0.00060
48 6 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060
49 2S -0.00168 0.00223 0.01461 0.00584 0.01060
50 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026
51 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155
52 3PZ 0.00006 -0.00050 0.00050 0.00008 0.00060
21 22 23 24 25
21 5PZ 1.05581
22 6PX 0.00000 0.19914
23 6PY 0.00000 0.02510 0.20099
24 6PZ -0.13383 0.00000 0.00000 0.33005
25 7PX 0.00000 0.13424 0.03746 0.00000 0.09358
26 7PY 0.00000 0.03781 0.12958 0.00000 0.03907
27 7PZ -0.14211 0.00000 0.00000 0.32814 0.00000
28 8D 0 0.00000 -0.01546 -0.01535 0.00000 -0.01168
29 8D+1 -0.00314 0.00000 0.00000 0.00780 0.00000
30 8D-1 -0.00212 0.00000 0.00000 0.00544 0.00000
31 8D+2 0.00000 0.02295 -0.03001 0.00000 0.01222
32 8D-2 0.00000 -0.00182 0.00566 0.00000 -0.00098
33 3 H 1S 0.00000 0.17201 -0.02198 0.00000 0.10802
34 2S 0.00000 0.07186 -0.01481 0.00000 0.04635
35 3PX 0.00000 -0.01230 0.00152 0.00000 -0.00739
36 3PY 0.00000 0.00305 0.00420 0.00000 0.00242
37 3PZ -0.00506 0.00000 0.00000 0.01170 0.00000
38 4 H 1S 0.00000 0.01242 -0.01605 0.00000 0.01244
39 2S 0.00000 0.01724 -0.01722 0.00000 0.01178
40 3PX 0.00000 -0.00018 -0.00073 0.00000 0.00013
41 3PY 0.00000 -0.00042 -0.00394 0.00000 -0.00077
42 3PZ 0.00015 0.00000 0.00000 -0.00035 0.00000
43 5 H 1S 0.01100 -0.00579 -0.02513 -0.02627 -0.00817
44 2S 0.01239 -0.01295 -0.02376 -0.02880 -0.01178
45 3PX 0.00006 -0.00038 0.00068 -0.00013 -0.00028
46 3PY 0.00010 0.00039 -0.00360 -0.00022 0.00001
47 3PZ 0.00027 0.00021 0.00148 -0.00059 0.00045
48 6 H 1S -0.01100 -0.00579 -0.02513 0.02627 -0.00817
49 2S -0.01239 -0.01295 -0.02376 0.02880 -0.01178
50 3PX -0.00006 -0.00038 0.00068 0.00013 -0.00028
51 3PY -0.00010 0.00039 -0.00360 0.00022 0.00001
52 3PZ 0.00027 -0.00021 -0.00148 -0.00059 -0.00045
26 27 28 29 30
26 7PY 0.08669
27 7PZ 0.00000 0.32823
28 8D 0 -0.01113 0.00000 0.00227
29 8D+1 0.00000 0.00768 0.00000 0.00019
30 8D-1 0.00000 0.00431 0.00000 0.00017 0.00073
31 8D+2 -0.01610 0.00000 0.00057 0.00000 0.00000
32 8D-2 0.00328 0.00000 -0.00009 0.00000 0.00000
33 3 H 1S 0.00212 0.00000 -0.01179 0.00000 0.00000
34 2S -0.00144 0.00000 -0.00424 0.00000 0.00000
35 3PX 0.00010 0.00000 0.00096 0.00000 0.00000
36 3PY 0.00298 0.00000 -0.00050 0.00000 0.00000
37 3PZ 0.00000 0.01169 0.00000 0.00027 0.00016
38 4 H 1S -0.00979 0.00000 -0.00322 0.00000 0.00000
39 2S -0.00867 0.00000 -0.00091 0.00000 0.00000
40 3PX -0.00078 0.00000 -0.00026 0.00000 0.00000
41 3PY -0.00247 0.00000 0.00040 0.00000 0.00000
42 3PZ 0.00000 -0.00093 0.00000 0.00002 0.00033
43 5 H 1S -0.02021 -0.04008 0.00139 -0.00006 0.00763
44 2S -0.01717 -0.03379 0.00260 -0.00047 0.00250
45 3PX 0.00055 0.00045 0.00011 -0.00003 -0.00033
46 3PY -0.00206 0.00021 0.00026 -0.00002 -0.00025
47 3PZ 0.00136 -0.00004 0.00000 -0.00004 -0.00032
48 6 H 1S -0.02021 0.04008 0.00139 0.00006 -0.00763
49 2S -0.01717 0.03379 0.00260 0.00047 -0.00250
50 3PX 0.00055 -0.00045 0.00011 0.00003 0.00033
51 3PY -0.00206 -0.00021 0.00026 0.00002 0.00025
52 3PZ -0.00136 -0.00004 0.00000 -0.00004 -0.00032
31 32 33 34 35
31 8D+2 0.00836
32 8D-2 -0.00132 0.00107
33 3 H 1S 0.02671 -0.00413 0.18222
34 2S 0.01238 -0.00250 0.06960 0.03032
35 3PX -0.00184 0.00031 -0.01498 -0.00505 0.00138
36 3PY -0.00026 0.00005 0.00211 0.00069 -0.00017
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 4 H 1S 0.00332 -0.01170 0.02345 0.02124 -0.00148
39 2S 0.00541 -0.00464 0.02182 0.01361 -0.00141
40 3PX -0.00017 -0.00065 0.00055 0.00089 -0.00005
41 3PY 0.00061 0.00020 -0.00019 -0.00010 0.00005
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071
44 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071
45 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005
46 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004
47 3PZ 0.00018 -0.00036 0.00049 0.00036 -0.00003
48 6 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071
49 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071
50 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005
51 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004
52 3PZ -0.00018 0.00036 -0.00049 -0.00036 0.00003
36 37 38 39 40
36 3PY 0.00013
37 3PZ 0.00000 0.00042
38 4 H 1S -0.00020 0.00000 0.18629
39 2S -0.00006 0.00000 0.05990 0.02228
40 3PX -0.00005 0.00000 0.01350 0.00378 0.00116
41 3PY -0.00009 0.00000 -0.00435 -0.00115 -0.00031
42 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
43 5 H 1S -0.00118 -0.00133 -0.01603 -0.01295 0.00240
44 2S -0.00077 -0.00117 -0.01543 -0.00625 -0.00029
45 3PX 0.00003 0.00001 -0.00493 -0.00132 -0.00047
46 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005
47 3PZ 0.00009 -0.00001 -0.00005 0.00082 -0.00036
48 6 H 1S -0.00118 0.00133 -0.01603 -0.01295 0.00240
49 2S -0.00077 0.00117 -0.01543 -0.00625 -0.00029
50 3PX 0.00003 -0.00001 -0.00493 -0.00132 -0.00047
51 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005
52 3PZ -0.00009 -0.00001 0.00005 -0.00082 0.00036
41 42 43 44 45
41 3PY 0.00021
42 3PZ 0.00000 0.00018
43 5 H 1S 0.00148 0.00431 0.18781
44 2S 0.00101 0.00161 0.06303 0.02552
45 3PX 0.00010 -0.00018 -0.00615 -0.00171 0.00038
46 3PY 0.00005 -0.00013 -0.00498 -0.00132 0.00017
47 3PZ -0.00008 -0.00017 -0.01186 -0.00340 0.00040
48 6 H 1S 0.00148 -0.00431 -0.02129 -0.01717 0.00228
49 2S 0.00101 -0.00161 -0.01717 -0.00741 0.00139
50 3PX 0.00010 0.00018 0.00228 0.00139 0.00003
51 3PY 0.00005 0.00013 0.00128 0.00096 -0.00009
52 3PZ 0.00008 -0.00017 0.00396 0.00055 -0.00007
46 47 48 49 50
46 3PY 0.00024
47 3PZ 0.00032 0.00093
48 6 H 1S 0.00128 -0.00396 0.18781
49 2S 0.00096 -0.00055 0.06303 0.02552
50 3PX -0.00009 0.00007 -0.00615 -0.00171 0.00038
51 3PY 0.00004 0.00007 -0.00498 -0.00132 0.00017
52 3PZ -0.00007 -0.00062 0.01186 0.00340 -0.00040
51 52
51 3PY 0.00024
52 3PZ -0.00032 0.00093
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02972
2 2S -0.05209 0.14171
3 3S -0.05983 0.10261 0.08067
4 4PX -0.00028 0.00062 0.00270 0.18975
5 4PY -0.00230 0.00435 -0.02247 0.00109 0.15922
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX -0.00108 0.00238 0.00325 0.09253 -0.00201
8 5PY 0.00130 -0.00134 -0.01565 -0.00181 0.08452
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00092 -0.00138 -0.00197 0.00866 0.00777
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 0.00130 -0.00182 -0.00303 -0.00657 0.01216
14 6D-2 0.00002 0.00004 -0.00010 0.00338 0.00054
15 2 S 1S -0.00047 0.00062 -0.00225 0.00071 -0.00577
16 2S 0.00195 -0.00306 0.00906 -0.00372 0.01956
17 3S -0.00162 0.00053 -0.01285 0.00323 -0.03808
18 4S 0.00611 -0.01107 -0.03025 0.01840 0.00136
19 5PX 0.00004 0.00001 -0.00008 0.00033 0.00013
20 5PY 0.01193 -0.02432 -0.03244 -0.00138 0.07000
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX -0.00009 -0.00020 0.00187 -0.00239 -0.00029
23 6PY -0.02541 0.05233 0.06957 0.00337 -0.15820
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX -0.00243 0.00490 0.00861 -0.00739 -0.01363
26 7PY -0.01226 0.02714 0.04057 -0.00020 -0.09961
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 8D 0 0.00328 -0.00662 -0.00672 0.00216 0.01063
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 0.00686 -0.01383 -0.01466 -0.00306 0.02474
32 8D-2 -0.00066 0.00135 0.00206 0.01301 -0.00424
33 3 H 1S 0.00337 -0.00844 -0.01450 -0.01680 0.01661
34 2S 0.00249 -0.00509 -0.00710 -0.01778 0.01830
35 3PX 0.00011 -0.00002 0.00086 0.00106 0.00026
36 3PY -0.00014 0.00041 0.00093 -0.00040 -0.00353
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 4 H 1S -0.03507 0.07044 0.04286 -0.16280 0.04195
39 2S -0.00256 0.00760 0.00151 -0.05813 0.02044
40 3PX -0.00504 0.00936 0.00604 -0.00909 0.00414
41 3PY 0.00136 -0.00251 -0.00227 0.00446 0.00293
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435
44 2S -0.00232 0.00712 0.00110 0.02840 0.02418
45 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234
46 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223
47 3PZ 0.00432 -0.00808 -0.00520 -0.00598 -0.00470
48 6 H 1S -0.03559 0.07175 0.04454 0.07565 0.05435
49 2S -0.00232 0.00712 0.00110 0.02840 0.02418
50 3PX 0.00234 -0.00437 -0.00278 0.00250 -0.00234
51 3PY 0.00177 -0.00332 -0.00282 -0.00233 0.00223
52 3PZ -0.00432 0.00808 0.00520 0.00598 0.00470
6 7 8 9 10
6 4PZ 0.19070
7 5PX 0.00000 0.04521
8 5PY 0.00000 -0.00228 0.04559
9 5PZ 0.08880 0.00000 0.00000 0.04145
10 6D 0 0.00000 0.00406 0.00394 0.00000 0.00082
11 6D+1 0.00939 0.00000 0.00000 0.00441 0.00000
12 6D-1 0.00573 0.00000 0.00000 0.00292 0.00000
13 6D+2 0.00000 -0.00342 0.00639 0.00000 0.00035
14 6D-2 0.00000 0.00159 0.00023 0.00000 0.00022
15 2 S 1S 0.00000 0.00040 -0.00085 0.00000 -0.00064
16 2S 0.00000 -0.00196 0.00158 0.00000 0.00230
17 3S 0.00000 0.00198 -0.00925 0.00000 -0.00364
18 4S 0.00000 0.00804 0.01282 0.00000 -0.00074
19 5PX 0.00000 -0.00082 -0.00067 0.00000 0.00050
20 5PY 0.00000 -0.00239 0.03947 0.00000 0.00341
21 5PZ 0.00291 0.00000 0.00000 0.00359 0.00000
22 6PX 0.00000 0.00037 0.00056 0.00000 -0.00125
23 6PY 0.00000 0.00519 -0.08865 0.00000 -0.00768
24 6PZ -0.00808 0.00000 0.00000 -0.00949 0.00000
25 7PX 0.00000 -0.00227 -0.00775 0.00000 -0.00163
26 7PY 0.00000 0.00221 -0.05606 0.00000 -0.00490
27 7PZ -0.02706 0.00000 0.00000 -0.01828 0.00000
28 8D 0 0.00000 0.00066 0.00577 0.00000 0.00078
29 8D+1 0.00057 0.00000 0.00000 0.00013 0.00000
30 8D-1 0.01087 0.00000 0.00000 0.00496 0.00000
31 8D+2 0.00000 -0.00193 0.01407 0.00000 0.00101
32 8D-2 0.00000 0.00642 -0.00260 0.00000 0.00040
33 3 H 1S 0.00000 -0.00723 0.01407 0.00000 -0.00164
34 2S 0.00000 -0.00849 0.01087 0.00000 -0.00037
35 3PX 0.00000 0.00041 -0.00052 0.00000 0.00025
36 3PY 0.00000 -0.00011 -0.00189 0.00000 -0.00021
37 3PZ -0.00083 0.00000 0.00000 -0.00059 0.00000
38 4 H 1S 0.00000 -0.07894 0.02252 0.00000 -0.00621
39 2S 0.00000 -0.02844 0.01155 0.00000 -0.00184
40 3PX 0.00000 -0.00436 0.00209 0.00000 -0.00032
41 3PY 0.00000 0.00209 0.00157 0.00000 0.00037
42 3PZ 0.00585 0.00000 0.00000 0.00272 0.00000
43 5 H 1S 0.14035 0.03706 0.02615 0.06571 0.00527
44 2S 0.05226 0.01347 0.01252 0.02480 0.00241
45 3PX -0.00576 0.00119 -0.00118 -0.00267 0.00005
46 3PY -0.00428 -0.00122 0.00131 -0.00199 0.00004
47 3PZ -0.00544 -0.00296 -0.00224 -0.00252 -0.00040
48 6 H 1S -0.14035 0.03706 0.02615 -0.06571 0.00527
49 2S -0.05226 0.01347 0.01252 -0.02480 0.00241
50 3PX 0.00576 0.00119 -0.00118 0.00267 0.00005
51 3PY 0.00428 -0.00122 0.00131 0.00199 0.00004
52 3PZ -0.00544 0.00296 0.00224 -0.00252 0.00040
11 12 13 14 15
11 6D+1 0.00048
12 6D-1 0.00038 0.00083
13 6D+2 0.00000 0.00000 0.00127
14 6D-2 0.00000 0.00000 -0.00012 0.00029
15 2 S 1S 0.00000 0.00000 -0.00123 0.00025 1.08395
16 2S 0.00000 0.00000 0.00459 -0.00110 -0.31123
17 3S 0.00000 0.00000 -0.00713 0.00149 0.02774
18 4S 0.00000 0.00000 -0.00522 0.00422 0.04453
19 5PX 0.00000 0.00000 -0.00052 0.00314 0.00264
20 5PY 0.00000 0.00000 0.00529 0.00064 0.00206
21 5PZ 0.00107 0.00649 0.00000 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00113 -0.00678 -0.00679
23 6PY 0.00000 0.00000 -0.01185 -0.00135 -0.00484
24 6PZ -0.00261 -0.01502 0.00000 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00018 -0.00473 -0.00617
26 7PY 0.00000 0.00000 -0.00700 -0.00164 -0.00452
27 7PZ -0.00352 -0.01548 0.00000 0.00000 0.00000
28 8D 0 0.00000 0.00000 0.00075 0.00059 0.00019
29 8D+1 -0.00002 -0.00033 0.00000 0.00000 0.00000
30 8D-1 0.00050 0.00006 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00219 -0.00074 -0.00050
32 8D-2 0.00000 0.00000 -0.00076 0.00027 -0.00011
33 3 H 1S 0.00000 0.00000 0.00147 -0.00600 0.00662
34 2S 0.00000 0.00000 0.00231 -0.00267 -0.00204
35 3PX 0.00000 0.00000 0.00012 0.00043 -0.00164
36 3PY 0.00000 0.00000 -0.00024 -0.00012 -0.00004
37 3PZ -0.00012 -0.00055 0.00000 0.00000 0.00000
38 4 H 1S 0.00000 0.00000 0.00793 -0.00311 -0.00216
39 2S 0.00000 0.00000 0.00355 -0.00153 -0.00130
40 3PX 0.00000 0.00000 0.00049 -0.00014 -0.00008
41 3PY 0.00000 0.00000 0.00010 0.00010 -0.00006
42 3PZ 0.00029 0.00018 0.00000 0.00000 0.00000
43 5 H 1S 0.00705 0.00513 0.00040 0.00169 -0.00087
44 2S 0.00275 0.00276 0.00061 0.00101 0.00029
45 3PX -0.00028 -0.00016 -0.00020 0.00005 0.00005
46 3PY -0.00021 -0.00011 0.00030 -0.00005 -0.00010
47 3PZ -0.00026 -0.00013 -0.00002 -0.00013 0.00005
48 6 H 1S -0.00705 -0.00513 0.00040 0.00169 -0.00087
49 2S -0.00275 -0.00276 0.00061 0.00101 0.00029
50 3PX 0.00028 0.00016 -0.00020 0.00005 0.00005
51 3PY 0.00021 0.00011 0.00030 -0.00005 -0.00010
52 3PZ -0.00026 -0.00013 0.00002 0.00013 -0.00005
16 17 18 19 20
16 2S 1.15590
17 3S -0.10169 0.23379
18 4S -0.17212 0.25795 0.32236
19 5PX -0.01082 0.01715 0.04526 1.03375
20 5PY -0.00857 0.01271 0.03755 0.00488 1.03219
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX 0.02843 -0.04106 -0.10964 -0.07926 -0.01127
23 6PY 0.02063 -0.02826 -0.08694 -0.01117 -0.07791
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX 0.02507 -0.04256 -0.09465 -0.06178 -0.01619
26 7PY 0.01836 -0.03215 -0.07705 -0.01672 -0.05808
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 8D 0 -0.00106 0.00105 0.00981 0.00688 0.00664
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 0.00207 -0.00250 -0.00238 -0.01005 0.01290
32 8D-2 0.00036 -0.00107 -0.00091 0.00108 -0.00219
33 3 H 1S -0.02290 0.04042 -0.00695 -0.07895 0.01003
34 2S 0.00892 -0.00911 -0.02917 -0.03236 0.00675
35 3PX 0.00625 -0.00897 -0.00579 0.00559 -0.00078
36 3PY 0.00023 -0.00018 -0.00221 -0.00144 -0.00188
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 4 H 1S 0.00822 -0.01497 -0.02735 -0.00499 0.00644
39 2S 0.00520 -0.00755 -0.01324 -0.00790 0.00767
40 3PX 0.00025 -0.00066 -0.00106 0.00013 0.00026
41 3PY 0.00017 -0.00044 0.00100 0.00024 0.00172
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060
44 2S -0.00168 0.00223 0.01461 0.00584 0.01060
45 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026
46 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155
47 3PZ -0.00006 0.00050 -0.00050 -0.00008 -0.00060
48 6 H 1S 0.00168 -0.00854 0.00625 0.00232 0.01060
49 2S -0.00168 0.00223 0.01461 0.00584 0.01060
50 3PX -0.00014 0.00037 0.00047 0.00018 -0.00026
51 3PY 0.00041 -0.00062 -0.00006 -0.00019 0.00155
52 3PZ 0.00006 -0.00050 0.00050 0.00008 0.00060
21 22 23 24 25
21 5PZ 1.05581
22 6PX 0.00000 0.19914
23 6PY 0.00000 0.02510 0.20099
24 6PZ -0.13383 0.00000 0.00000 0.33005
25 7PX 0.00000 0.13424 0.03746 0.00000 0.09358
26 7PY 0.00000 0.03781 0.12958 0.00000 0.03907
27 7PZ -0.14211 0.00000 0.00000 0.32814 0.00000
28 8D 0 0.00000 -0.01546 -0.01535 0.00000 -0.01168
29 8D+1 -0.00314 0.00000 0.00000 0.00780 0.00000
30 8D-1 -0.00212 0.00000 0.00000 0.00544 0.00000
31 8D+2 0.00000 0.02295 -0.03001 0.00000 0.01222
32 8D-2 0.00000 -0.00182 0.00566 0.00000 -0.00098
33 3 H 1S 0.00000 0.17201 -0.02198 0.00000 0.10802
34 2S 0.00000 0.07186 -0.01481 0.00000 0.04635
35 3PX 0.00000 -0.01230 0.00152 0.00000 -0.00739
36 3PY 0.00000 0.00305 0.00420 0.00000 0.00242
37 3PZ -0.00506 0.00000 0.00000 0.01170 0.00000
38 4 H 1S 0.00000 0.01242 -0.01605 0.00000 0.01244
39 2S 0.00000 0.01724 -0.01722 0.00000 0.01178
40 3PX 0.00000 -0.00018 -0.00073 0.00000 0.00013
41 3PY 0.00000 -0.00042 -0.00394 0.00000 -0.00077
42 3PZ 0.00015 0.00000 0.00000 -0.00035 0.00000
43 5 H 1S 0.01100 -0.00579 -0.02513 -0.02627 -0.00817
44 2S 0.01239 -0.01295 -0.02376 -0.02880 -0.01178
45 3PX 0.00006 -0.00038 0.00068 -0.00013 -0.00028
46 3PY 0.00010 0.00039 -0.00360 -0.00022 0.00001
47 3PZ 0.00027 0.00021 0.00148 -0.00059 0.00045
48 6 H 1S -0.01100 -0.00579 -0.02513 0.02627 -0.00817
49 2S -0.01239 -0.01295 -0.02376 0.02880 -0.01178
50 3PX -0.00006 -0.00038 0.00068 0.00013 -0.00028
51 3PY -0.00010 0.00039 -0.00360 0.00022 0.00001
52 3PZ 0.00027 -0.00021 -0.00148 -0.00059 -0.00045
26 27 28 29 30
26 7PY 0.08669
27 7PZ 0.00000 0.32823
28 8D 0 -0.01113 0.00000 0.00227
29 8D+1 0.00000 0.00768 0.00000 0.00019
30 8D-1 0.00000 0.00431 0.00000 0.00017 0.00073
31 8D+2 -0.01610 0.00000 0.00057 0.00000 0.00000
32 8D-2 0.00328 0.00000 -0.00009 0.00000 0.00000
33 3 H 1S 0.00212 0.00000 -0.01179 0.00000 0.00000
34 2S -0.00144 0.00000 -0.00424 0.00000 0.00000
35 3PX 0.00010 0.00000 0.00096 0.00000 0.00000
36 3PY 0.00298 0.00000 -0.00050 0.00000 0.00000
37 3PZ 0.00000 0.01169 0.00000 0.00027 0.00016
38 4 H 1S -0.00979 0.00000 -0.00322 0.00000 0.00000
39 2S -0.00867 0.00000 -0.00091 0.00000 0.00000
40 3PX -0.00078 0.00000 -0.00026 0.00000 0.00000
41 3PY -0.00247 0.00000 0.00040 0.00000 0.00000
42 3PZ 0.00000 -0.00093 0.00000 0.00002 0.00033
43 5 H 1S -0.02021 -0.04008 0.00139 -0.00006 0.00763
44 2S -0.01717 -0.03379 0.00260 -0.00047 0.00250
45 3PX 0.00055 0.00045 0.00011 -0.00003 -0.00033
46 3PY -0.00206 0.00021 0.00026 -0.00002 -0.00025
47 3PZ 0.00136 -0.00004 0.00000 -0.00004 -0.00032
48 6 H 1S -0.02021 0.04008 0.00139 0.00006 -0.00763
49 2S -0.01717 0.03379 0.00260 0.00047 -0.00250
50 3PX 0.00055 -0.00045 0.00011 0.00003 0.00033
51 3PY -0.00206 -0.00021 0.00026 0.00002 0.00025
52 3PZ -0.00136 -0.00004 0.00000 -0.00004 -0.00032
31 32 33 34 35
31 8D+2 0.00836
32 8D-2 -0.00132 0.00107
33 3 H 1S 0.02671 -0.00413 0.18222
34 2S 0.01238 -0.00250 0.06960 0.03032
35 3PX -0.00184 0.00031 -0.01498 -0.00505 0.00138
36 3PY -0.00026 0.00005 0.00211 0.00069 -0.00017
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 4 H 1S 0.00332 -0.01170 0.02345 0.02124 -0.00148
39 2S 0.00541 -0.00464 0.02182 0.01361 -0.00141
40 3PX -0.00017 -0.00065 0.00055 0.00089 -0.00005
41 3PY 0.00061 0.00020 -0.00019 -0.00010 0.00005
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071
44 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071
45 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005
46 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004
47 3PZ 0.00018 -0.00036 0.00049 0.00036 -0.00003
48 6 H 1S -0.00051 0.00445 -0.00894 -0.00521 0.00071
49 2S 0.00137 0.00140 -0.00943 -0.00442 0.00071
50 3PX -0.00001 0.00020 -0.00060 -0.00048 0.00005
51 3PY 0.00078 -0.00026 0.00099 0.00074 -0.00004
52 3PZ -0.00018 0.00036 -0.00049 -0.00036 0.00003
36 37 38 39 40
36 3PY 0.00013
37 3PZ 0.00000 0.00042
38 4 H 1S -0.00020 0.00000 0.18629
39 2S -0.00006 0.00000 0.05990 0.02228
40 3PX -0.00005 0.00000 0.01350 0.00378 0.00116
41 3PY -0.00009 0.00000 -0.00435 -0.00115 -0.00031
42 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
43 5 H 1S -0.00118 -0.00133 -0.01603 -0.01295 0.00240
44 2S -0.00077 -0.00117 -0.01543 -0.00625 -0.00029
45 3PX 0.00003 0.00001 -0.00493 -0.00132 -0.00047
46 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005
47 3PZ 0.00009 -0.00001 -0.00005 0.00082 -0.00036
48 6 H 1S -0.00118 0.00133 -0.01603 -0.01295 0.00240
49 2S -0.00077 0.00117 -0.01543 -0.00625 -0.00029
50 3PX 0.00003 -0.00001 -0.00493 -0.00132 -0.00047
51 3PY -0.00005 0.00000 0.00096 0.00087 -0.00005
52 3PZ -0.00009 -0.00001 0.00005 -0.00082 0.00036
41 42 43 44 45
41 3PY 0.00021
42 3PZ 0.00000 0.00018
43 5 H 1S 0.00148 0.00431 0.18781
44 2S 0.00101 0.00161 0.06303 0.02552
45 3PX 0.00010 -0.00018 -0.00615 -0.00171 0.00038
46 3PY 0.00005 -0.00013 -0.00498 -0.00132 0.00017
47 3PZ -0.00008 -0.00017 -0.01186 -0.00340 0.00040
48 6 H 1S 0.00148 -0.00431 -0.02129 -0.01717 0.00228
49 2S 0.00101 -0.00161 -0.01717 -0.00741 0.00139
50 3PX 0.00010 0.00018 0.00228 0.00139 0.00003
51 3PY 0.00005 0.00013 0.00128 0.00096 -0.00009
52 3PZ 0.00008 -0.00017 0.00396 0.00055 -0.00007
46 47 48 49 50
46 3PY 0.00024
47 3PZ 0.00032 0.00093
48 6 H 1S 0.00128 -0.00396 0.18781
49 2S 0.00096 -0.00055 0.06303 0.02552
50 3PX -0.00009 0.00007 -0.00615 -0.00171 0.00038
51 3PY 0.00004 0.00007 -0.00498 -0.00132 0.00017
52 3PZ -0.00007 -0.00062 0.01186 0.00340 -0.00040
51 52
51 3PY 0.00024
52 3PZ -0.00032 0.00093
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.05945
2 2S -0.02148 0.28341
3 3S -0.02149 0.16426 0.16135
4 4PX 0.00000 0.00000 0.00000 0.37950
5 4PY 0.00000 0.00000 0.00000 0.00000 0.31843
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.09823 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08972
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 S 1S 0.00000 0.00000 -0.00003 0.00000 0.00001
16 2S 0.00000 -0.00002 0.00090 0.00000 -0.00036
17 3S -0.00001 0.00008 -0.00578 0.00000 0.00890
18 4S 0.00035 -0.00425 -0.02350 0.00000 -0.00046
19 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 5PY 0.00000 -0.00026 -0.00153 0.00000 -0.00168
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.00017 0.00000
23 6PY -0.00045 0.01357 0.03102 0.00000 0.05982
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.00190 0.00000
26 7PY -0.00199 0.02259 0.04563 0.00000 0.04395
27 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
28 8D 0 -0.00007 0.00127 0.00107 0.00000 0.00260
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 -0.00027 0.00460 0.00404 0.00000 0.01048
32 8D-2 0.00000 0.00000 0.00000 0.00255 0.00000
33 3 H 1S 0.00000 -0.00011 -0.00187 -0.00023 -0.00034
34 2S 0.00006 -0.00097 -0.00338 -0.00175 -0.00268
35 3PX 0.00000 0.00000 -0.00006 -0.00001 0.00000
36 3PY 0.00000 0.00000 0.00010 -0.00001 0.00007
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 4 H 1S -0.00366 0.04760 0.03931 0.12312 0.00911
39 2S -0.00046 0.00718 0.00221 0.02338 0.00236
40 3PX -0.00096 0.00725 0.00284 0.00662 0.00139
41 3PY -0.00007 0.00056 0.00031 0.00150 0.00101
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5 H 1S -0.00372 0.04855 0.04088 0.02623 0.01553
44 2S -0.00042 0.00674 0.00162 0.00523 0.00367
45 3PX -0.00020 0.00155 0.00060 0.00049 0.00047
46 3PY -0.00013 0.00097 0.00050 0.00047 0.00062
47 3PZ -0.00071 0.00535 0.00209 0.00274 0.00178
48 6 H 1S -0.00372 0.04855 0.04088 0.02623 0.01553
49 2S -0.00042 0.00674 0.00162 0.00523 0.00367
50 3PX -0.00020 0.00155 0.00060 0.00049 0.00047
51 3PY -0.00013 0.00097 0.00050 0.00047 0.00062
52 3PZ -0.00071 0.00535 0.00209 0.00274 0.00178
6 7 8 9 10
6 4PZ 0.38140
7 5PX 0.00000 0.09042
8 5PY 0.00000 0.00000 0.09118
9 5PZ 0.09426 0.00000 0.00000 0.08290
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00163
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 S 1S 0.00000 0.00000 0.00003 0.00000 0.00000
16 2S 0.00000 0.00000 -0.00042 0.00000 -0.00006
17 3S 0.00000 0.00000 0.00826 0.00000 0.00066
18 4S 0.00000 0.00000 -0.01396 0.00000 0.00010
19 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000
20 5PY 0.00000 0.00000 -0.00335 0.00000 -0.00011
21 5PZ 0.00001 0.00000 0.00000 0.00013 0.00000
22 6PX 0.00000 0.00012 0.00000 0.00000 0.00000
23 6PY 0.00000 0.00000 0.05155 0.00000 0.00197
24 6PZ -0.00058 0.00000 0.00000 -0.00313 0.00000
25 7PX 0.00000 -0.00190 0.00000 0.00000 0.00000
26 7PY 0.00000 0.00000 0.03484 0.00000 0.00031
27 7PZ -0.00696 0.00000 0.00000 -0.01525 0.00000
28 8D 0 0.00000 0.00000 0.00049 0.00000 0.00015
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00213 0.00000 0.00000 0.00195 0.00000
31 8D+2 0.00000 0.00000 0.00208 0.00000 0.00018
32 8D-2 0.00000 0.00252 0.00000 0.00000 0.00000
33 3 H 1S 0.00000 -0.00150 -0.00435 0.00000 0.00004
34 2S 0.00000 -0.00366 -0.00701 0.00000 0.00003
35 3PX 0.00000 -0.00002 -0.00009 0.00000 0.00001
36 3PY 0.00000 -0.00002 0.00036 0.00000 0.00001
37 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
38 4 H 1S 0.00000 0.08556 0.00701 0.00000 0.00251
39 2S 0.00000 0.02910 0.00339 0.00000 0.00014
40 3PX 0.00000 -0.00003 0.00034 0.00000 0.00005
41 3PY 0.00000 0.00034 0.00084 0.00000 0.00002
42 3PZ 0.00259 0.00000 0.00000 0.00159 0.00000
43 5 H 1S 0.09078 0.01840 0.01070 0.06086 0.00218
44 2S 0.01796 0.00631 0.00484 0.02168 0.00019
45 3PX 0.00264 0.00055 0.00012 0.00060 -0.00003
46 3PY 0.00162 0.00012 0.00065 0.00037 -0.00002
47 3PZ 0.00224 0.00067 0.00041 -0.00041 -0.00011
48 6 H 1S 0.09078 0.01840 0.01070 0.06086 0.00218
49 2S 0.01796 0.00631 0.00484 0.02168 0.00019
50 3PX 0.00264 0.00055 0.00012 0.00060 -0.00003
51 3PY 0.00162 0.00012 0.00065 0.00037 -0.00002
52 3PZ 0.00224 0.00067 0.00041 -0.00041 -0.00011
11 12 13 14 15
11 6D+1 0.00095
12 6D-1 0.00000 0.00167
13 6D+2 0.00000 0.00000 0.00254
14 6D-2 0.00000 0.00000 0.00000 0.00058
15 2 S 1S 0.00000 0.00000 0.00001 0.00000 2.16790
16 2S 0.00000 0.00000 -0.00022 0.00000 -0.16915
17 3S 0.00000 0.00000 0.00222 0.00000 -0.00254
18 4S 0.00000 0.00000 0.00119 0.00000 0.00387
19 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000
20 5PY 0.00000 0.00000 -0.00030 0.00000 0.00000
21 5PZ 0.00000 -0.00009 0.00000 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 0.00145 0.00000
23 6PY 0.00000 0.00000 0.00526 0.00000 0.00000
24 6PZ 0.00000 0.00321 0.00000 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 0.00151 0.00000
26 7PY 0.00000 0.00000 0.00076 0.00000 0.00000
27 7PZ 0.00000 0.00493 0.00000 0.00000 0.00000
28 8D 0 0.00000 0.00000 0.00013 0.00000 0.00000
29 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 8D-1 0.00000 -0.00003 0.00000 0.00000 0.00000
31 8D+2 0.00000 0.00000 0.00087 0.00000 0.00000
32 8D-2 0.00000 0.00000 0.00000 -0.00013 0.00000
33 3 H 1S 0.00000 0.00000 -0.00003 0.00026 0.00006
34 2S 0.00000 0.00000 -0.00011 0.00032 -0.00007
35 3PX 0.00000 0.00000 0.00000 0.00001 0.00002
36 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
37 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000
38 4 H 1S 0.00000 0.00000 0.00470 0.00115 0.00000
39 2S 0.00000 0.00000 0.00041 0.00011 -0.00001
40 3PX 0.00000 0.00000 0.00005 0.00005 0.00000
41 3PY 0.00000 0.00000 -0.00005 -0.00007 0.00000
42 3PZ -0.00025 0.00004 0.00000 0.00000 0.00000
43 5 H 1S 0.00357 0.00214 0.00002 0.00038 0.00000
44 2S 0.00027 0.00022 0.00001 0.00004 0.00000
45 3PX -0.00010 0.00005 -0.00007 0.00001 0.00000
46 3PY 0.00007 -0.00005 -0.00011 -0.00001 0.00000
47 3PZ 0.00008 0.00003 0.00000 0.00004 0.00000
48 6 H 1S 0.00357 0.00214 0.00002 0.00038 0.00000
49 2S 0.00027 0.00022 0.00001 0.00004 0.00000
50 3PX -0.00010 0.00005 -0.00007 0.00001 0.00000
51 3PY 0.00007 -0.00005 -0.00011 -0.00001 0.00000
52 3PZ 0.00008 0.00003 0.00000 0.00004 0.00000
16 17 18 19 20
16 2S 2.31180
17 3S -0.03487 0.46758
18 4S -0.10224 0.43695 0.64472
19 5PX 0.00000 0.00000 0.00000 2.06749
20 5PY 0.00000 0.00000 0.00000 0.00000 2.06439
21 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 6PX 0.00000 0.00000 0.00000 -0.05256 0.00000
23 6PY 0.00000 0.00000 0.00000 0.00000 -0.05166
24 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 7PX 0.00000 0.00000 0.00000 -0.01103 0.00000
26 7PY 0.00000 0.00000 0.00000 0.00000 -0.01037
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 -0.00179 0.01922 -0.00490 -0.00547 -0.00009
34 2S 0.00210 -0.00784 -0.03697 -0.00205 -0.00005
35 3PX -0.00075 0.00515 0.00257 -0.00074 -0.00002
36 3PY 0.00000 -0.00001 -0.00012 -0.00003 -0.00004
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 4 H 1S 0.00000 -0.00036 -0.00381 0.00000 0.00000
39 2S 0.00025 -0.00184 -0.00656 0.00008 0.00016
40 3PX 0.00000 -0.00001 -0.00006 0.00000 0.00000
41 3PY 0.00000 0.00001 -0.00012 0.00000 0.00000
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5 H 1S 0.00000 -0.00016 0.00075 0.00000 0.00000
44 2S -0.00007 0.00048 0.00666 0.00002 0.00020
45 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000
46 3PY 0.00000 0.00001 0.00001 0.00000 0.00000
47 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000
48 6 H 1S 0.00000 -0.00016 0.00075 0.00000 0.00000
49 2S -0.00007 0.00048 0.00666 0.00002 0.00020
50 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000
51 3PY 0.00000 0.00001 0.00001 0.00000 0.00000
52 3PZ 0.00000 0.00000 0.00002 0.00000 0.00000
21 22 23 24 25
21 5PZ 2.11162
22 6PX 0.00000 0.39827
23 6PY 0.00000 0.00000 0.40197
24 6PZ -0.08874 0.00000 0.00000 0.66011
25 7PX 0.00000 0.16775 0.00000 0.00000 0.18716
26 7PY 0.00000 0.00000 0.16193 0.00000 0.00000
27 7PZ -0.02538 0.00000 0.00000 0.41005 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 0.11545 0.00184 0.00000 0.11412
34 2S 0.00000 0.03800 0.00098 0.00000 0.05321
35 3PX 0.00000 0.00943 0.00020 0.00000 0.00161
36 3PY 0.00000 0.00040 0.00111 0.00000 0.00020
37 3PZ -0.00011 0.00000 0.00000 0.00329 0.00000
38 4 H 1S 0.00000 -0.00025 -0.00066 0.00000 -0.00231
39 2S 0.00000 -0.00189 -0.00383 0.00000 -0.00435
40 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000
41 3PY 0.00000 -0.00001 0.00018 0.00000 -0.00013
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5 H 1S 0.00000 -0.00004 -0.00081 -0.00034 -0.00061
44 2S 0.00009 -0.00058 -0.00490 -0.00239 -0.00184
45 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002
46 3PY 0.00000 0.00000 0.00013 0.00000 0.00000
47 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001
48 6 H 1S 0.00000 -0.00004 -0.00081 -0.00034 -0.00061
49 2S 0.00009 -0.00058 -0.00490 -0.00239 -0.00184
50 3PX 0.00000 0.00000 -0.00001 0.00000 -0.00002
51 3PY 0.00000 0.00000 0.00013 0.00000 0.00000
52 3PZ 0.00000 0.00000 -0.00002 0.00000 -0.00001
26 27 28 29 30
26 7PY 0.17338
27 7PZ 0.00000 0.65645
28 8D 0 0.00000 0.00000 0.00453
29 8D+1 0.00000 0.00000 0.00000 0.00037
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 -0.00028 0.00000 0.00436 0.00000 0.00000
34 2S 0.00021 0.00000 0.00048 0.00000 0.00000
35 3PX 0.00001 0.00000 0.00030 0.00000 0.00000
36 3PY 0.00127 0.00000 0.00002 0.00000 0.00000
37 3PZ 0.00000 0.00509 0.00000 0.00017 -0.00001
38 4 H 1S -0.00369 0.00000 0.00013 0.00000 0.00000
39 2S -0.00650 0.00000 0.00008 0.00000 0.00000
40 3PX -0.00013 0.00000 0.00001 0.00000 0.00000
41 3PY 0.00061 0.00000 0.00002 0.00000 0.00000
42 3PZ 0.00000 -0.00008 0.00000 0.00000 0.00001
43 5 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029
44 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025
45 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000
46 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001
47 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000
48 6 H 1S -0.00696 -0.00556 -0.00003 0.00000 0.00029
49 2S -0.01241 -0.00983 -0.00014 -0.00001 0.00025
50 3PX -0.00004 -0.00001 0.00000 0.00000 0.00000
51 3PY 0.00049 -0.00003 0.00001 0.00000 0.00001
52 3PZ -0.00017 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 8D+2 0.01671
32 8D-2 0.00000 0.00214
33 3 H 1S 0.01657 0.00065 0.36443
34 2S 0.00236 0.00012 0.09534 0.06064
35 3PX 0.00092 0.00006 0.00000 0.00000 0.00276
36 3PY -0.00006 0.00003 0.00000 0.00000 0.00000
37 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
38 4 H 1S -0.00015 0.00066 0.00001 0.00064 0.00000
39 2S -0.00053 0.00059 0.00066 0.00250 0.00003
40 3PX 0.00001 0.00002 0.00000 0.00002 0.00000
41 3PY 0.00003 0.00002 0.00000 0.00000 0.00000
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000
44 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002
45 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000
46 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000
47 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
48 6 H 1S 0.00002 0.00009 -0.00004 -0.00057 0.00000
49 2S -0.00016 0.00008 -0.00103 -0.00182 -0.00002
50 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000
51 3PY 0.00004 0.00001 0.00000 -0.00006 0.00000
52 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
36 37 38 39 40
36 3PY 0.00026
37 3PZ 0.00000 0.00083
38 4 H 1S 0.00000 0.00000 0.37258
39 2S 0.00000 0.00000 0.08204 0.04456
40 3PX 0.00000 0.00000 0.00000 0.00000 0.00231
41 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 5 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032
44 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007
45 3PX 0.00000 0.00000 0.00066 0.00034 0.00008
46 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000
47 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004
48 6 H 1S 0.00000 0.00000 -0.00189 -0.00591 0.00032
49 2S -0.00007 -0.00004 -0.00704 -0.00629 -0.00007
50 3PX 0.00000 0.00000 0.00066 0.00034 0.00008
51 3PY 0.00000 0.00000 -0.00001 -0.00001 0.00000
52 3PZ 0.00000 0.00000 0.00000 -0.00012 0.00004
41 42 43 44 45
41 3PY 0.00041
42 3PZ 0.00000 0.00036
43 5 H 1S 0.00001 0.00034 0.37562
44 2S 0.00002 0.00024 0.08633 0.05105
45 3PX 0.00000 0.00002 0.00000 0.00000 0.00075
46 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
47 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000
48 6 H 1S 0.00001 0.00034 -0.00238 -0.00767 0.00000
49 2S 0.00002 0.00024 -0.00767 -0.00736 0.00000
50 3PX 0.00000 0.00002 0.00000 0.00000 0.00000
51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 3PZ 0.00000 0.00001 0.00059 0.00016 0.00000
46 47 48 49 50
46 3PY 0.00048
47 3PZ 0.00000 0.00186
48 6 H 1S 0.00000 0.00059 0.37562
49 2S 0.00000 0.00016 0.08633 0.05105
50 3PX 0.00000 0.00000 0.00000 0.00000 0.00075
51 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
52 3PZ 0.00000 0.00014 0.00000 0.00000 0.00000
51 52
51 3PY 0.00048
52 3PZ 0.00000 0.00186
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99859 0.99929 0.99929 0.00000
2 2S 0.65158 0.32579 0.32579 0.00000
3 3S 0.48677 0.24338 0.24338 0.00000
4 4PX 0.70119 0.35059 0.35059 0.00000
5 4PY 0.58648 0.29324 0.29324 0.00000
6 4PZ 0.70333 0.35166 0.35166 0.00000
7 5PX 0.35124 0.17562 0.17562 0.00000
8 5PY 0.29437 0.14718 0.14718 0.00000
9 5PZ 0.32858 0.16429 0.16429 0.00000
10 6D 0 0.01206 0.00603 0.00603 0.00000
11 6D+1 0.00848 0.00424 0.00424 0.00000
12 6D-1 0.01453 0.00726 0.00726 0.00000
13 6D+2 0.01712 0.00856 0.00856 0.00000
14 6D-2 0.00613 0.00306 0.00306 0.00000
15 2 S 1S 2.00009 1.00005 1.00005 0.00000
16 2S 2.00503 1.00252 1.00252 0.00000
17 3S 0.89644 0.44822 0.44822 0.00000
18 4S 0.90764 0.45382 0.45382 0.00000
19 5PX 1.99568 0.99784 0.99784 0.00000
20 5PY 1.99549 0.99774 0.99774 0.00000
21 5PZ 1.99764 0.99882 0.99882 0.00000
22 6PX 0.67474 0.33737 0.33737 0.00000
23 6PY 0.66355 0.33178 0.33178 0.00000
24 6PZ 0.97876 0.48938 0.48938 0.00000
25 7PX 0.49899 0.24950 0.24950 0.00000
26 7PY 0.42434 0.21217 0.21217 0.00000
27 7PZ 0.99801 0.49901 0.49901 0.00000
28 8D 0 0.01526 0.00763 0.00763 0.00000
29 8D+1 0.00052 0.00026 0.00026 0.00000
30 8D-1 0.00662 0.00331 0.00331 0.00000
31 8D+2 0.05764 0.02882 0.02882 0.00000
32 8D-2 0.00960 0.00480 0.00480 0.00000
33 3 H 1S 0.70991 0.35495 0.35495 0.00000
34 2S 0.18549 0.09274 0.09274 0.00000
35 3PX 0.02135 0.01067 0.01067 0.00000
36 3PY 0.00342 0.00171 0.00171 0.00000
37 3PZ 0.00914 0.00457 0.00457 0.00000
38 4 H 1S 0.74473 0.37237 0.37237 0.00000
39 2S 0.14931 0.07465 0.07465 0.00000
40 3PX 0.02050 0.01025 0.01025 0.00000
41 3PY 0.00546 0.00273 0.00273 0.00000
42 3PZ 0.00547 0.00274 0.00274 0.00000
43 5 H 1S 0.74790 0.37395 0.37395 0.00000
44 2S 0.15022 0.07511 0.07511 0.00000
45 3PX 0.00843 0.00422 0.00422 0.00000
46 3PY 0.00613 0.00307 0.00307 0.00000
47 3PZ 0.01670 0.00835 0.00835 0.00000
48 6 H 1S 0.74790 0.37395 0.37395 0.00000
49 2S 0.15022 0.07511 0.07511 0.00000
50 3PX 0.00843 0.00422 0.00422 0.00000
51 3PY 0.00613 0.00307 0.00307 0.00000
52 3PZ 0.01670 0.00835 0.00835 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.662395 0.293132 -0.026929 0.410214 0.410806 0.410806
2 S 0.293132 15.602054 0.340160 -0.034415 -0.037441 -0.037441
3 H -0.026929 0.340160 0.619593 0.003862 -0.003692 -0.003692
4 H 0.410214 -0.034415 0.003862 0.584309 -0.019251 -0.019251
5 H 0.410806 -0.037441 -0.003692 -0.019251 0.602414 -0.023456
6 H 0.410806 -0.037441 -0.003692 -0.019251 -0.023456 0.602414
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 C -0.160425 0.000000
2 S -0.126049 0.000000
3 H 0.070699 0.000000
4 H 0.074533 0.000000
5 H 0.070621 0.000000
6 H 0.070621 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 0.055350 0.000000
2 S -0.055350 0.000000
Electronic spatial extent (au): <R**2>= 145.4729
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.8536 Y= 1.4293 Z= 0.0000 Tot= 1.6648
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -19.1807 YY= -20.4228 ZZ= -22.4982
XY= -1.3745 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.5199 YY= 0.2777 ZZ= -1.7976
XY= -1.3745 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.9683 YYY= -0.4044 ZZZ= 0.0000 XYY= 1.4885
XXY= -0.2086 XXZ= 0.0000 XZZ= 0.9061 YZZ= 2.3832
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -33.6639 YYYY= -134.3217 ZZZZ= -34.2713 XXXY= -0.7294
XXXZ= 0.0000 YYYX= 0.6136 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -27.3446 XXZZ= -12.0844 YYZZ= -28.3481
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.5361
N-N= 5.604592445669D+01 E-N=-1.152224314399D+03 KE= 4.376441995462D+02
Symmetry A' KE= 3.970722362093D+02
Symmetry A" KE= 4.057196333688D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -91.948367 121.177531
2 O -11.265311 16.028898
3 O -8.950861 18.704756
4 O -6.632955 17.577100
5 O -6.631478 17.587485
6 O -6.629104 17.604826
7 O -1.033035 1.650217
8 O -0.865329 1.733519
9 O -0.604110 1.062641
10 O -0.589077 0.968833
11 O -0.523688 1.335552
12 O -0.454228 1.678419
13 O -0.353856 1.712323
14 V 0.157188 0.832453
15 V 0.196379 1.089962
16 V 0.244143 1.048351
17 V 0.250345 0.662289
18 V 0.250636 0.577748
19 V 0.507533 1.267792
20 V 0.571388 1.321623
21 V 0.584442 1.252308
22 V 0.617042 1.375775
23 V 0.689956 2.819277
24 V 0.717768 2.747752
25 V 0.788226 1.649231
26 V 0.792788 2.770808
27 V 0.833417 2.314164
28 V 0.852498 1.881887
29 V 0.871355 2.004731
30 V 0.885058 2.425071
31 V 0.896471 1.749952
32 V 0.914547 2.221113
33 V 1.176677 2.365026
34 V 1.252687 2.249127
35 V 1.307401 1.897036
36 V 1.337865 2.019485
37 V 1.425332 2.231208
38 V 1.661333 2.036954
39 V 1.711971 2.167839
40 V 1.720522 2.249349
41 V 1.871158 2.373609
42 V 1.877739 2.399854
43 V 1.907984 2.896948
44 V 1.986863 2.611151
45 V 2.007262 2.603227
46 V 2.210365 2.715574
47 V 2.365701 3.684504
48 V 2.411238 2.896679
49 V 2.430565 3.021880
50 V 2.739383 4.142917
51 V 2.769205 4.445990
52 V 2.786853 4.432293
Total kinetic energy from orbitals= 4.376441995462D+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 S(33) 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
6 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
6 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
6 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 S(33) 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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
6 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 23:48:39 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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37.7255344\MP2=-438.0115546\MP3=-438.0426053\PUHF=-437.7255344\PMP2-0=
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YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY
WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE.
Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds.
File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:48:39 2019.
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