loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
433d4b9b43
srDFT_G2/Ref/Molecules/g09/VDZ/HCO.out

1536 lines
88 KiB
Plaintext
Raw Normal View History

VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=HCO.inp
Output=HCO.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39918.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39919.
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 23:59:08 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
C
O 1 CO
H 1 CH 2 HCO
Variables:
CO 1.17621
CH 1.1286
HCO 124.03532
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 12 16 1
AtmWgt= 12.0000000 15.9949146 1.0078250
NucSpn= 0 0 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460
AtZNuc= 6.0000000 8.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:59:08 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 8 0 0.000000 0.000000 1.176211
3 1 0 0.935259 0.000000 -0.631679
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 O 1.176211 0.000000
3 H 1.128595 2.035479 0.000000
Stoichiometry CHO(2)
Framework group CS[SG(CHO)]
Deg. of freedom 3
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.062351 0.585200 0.000000
2 8 0 0.062351 -0.591010 0.000000
3 1 0 -0.872908 1.216880 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 705.9011375 44.8277990 42.1510252
Leave Link 202 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 49 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.117825528522 1.105868501355 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 0.117825528522 1.105868501355 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 0.117825528522 1.105868501355 0.000000000000
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.117825528522 1.105868501355 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 0.117825528522 1.105868501355 0.000000000000
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.117825528522 1.105868501355 0.000000000000
0.5500000000D+00 0.1000000000D+01
Atom O2 Shell 7 S 7 bf 15 - 15 0.117825528522 -1.116847539523 0.000000000000
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O2 Shell 8 S 7 bf 16 - 16 0.117825528522 -1.116847539523 0.000000000000
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O2 Shell 9 S 1 bf 17 - 17 0.117825528522 -1.116847539523 0.000000000000
0.3023000000D+00 0.1000000000D+01
Atom O2 Shell 10 P 3 bf 18 - 20 0.117825528522 -1.116847539523 0.000000000000
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O2 Shell 11 P 1 bf 21 - 23 0.117825528522 -1.116847539523 0.000000000000
0.2753000000D+00 0.1000000000D+01
Atom O2 Shell 12 D 1 bf 24 - 28 0.117825528522 -1.116847539523 0.000000000000
0.1185000000D+01 0.1000000000D+01
Atom H3 Shell 13 S 3 bf 29 - 29 -1.649557399306 2.299569308049 0.000000000000
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 14 S 1 bf 30 - 30 -1.649557399306 2.299569308049 0.000000000000
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 15 P 1 bf 31 - 33 -1.649557399306 2.299569308049 0.000000000000
0.7270000000D+00 0.1000000000D+01
There are 26 symmetry adapted cartesian basis functions of A' symmetry.
There are 9 symmetry adapted cartesian basis functions of A" symmetry.
There are 24 symmetry adapted basis functions of A' symmetry.
There are 9 symmetry adapted basis functions of A" symmetry.
33 basis functions, 73 primitive gaussians, 35 cartesian basis functions
8 alpha electrons 7 beta electrons
nuclear repulsion energy 26.4883024281 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Mar 25 23:59:08 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 33 RedAO= T EigKep= 2.92D-02 NBF= 24 9
NBsUse= 33 1.00D-06 EigRej= -1.00D+00 NBFU= 24 9
Leave Link 302 at Mon Mar 25 23:59:09 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 23:59:09 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -113.252127979507
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A') (A') (A') (A') (A') (A") (A') (A')
Virtual (A") (A') (A') (A") (A') (A') (A') (A') (A') (A")
(A') (A") (A') (A") (A') (A') (A') (A") (A') (A')
(A") (A') (A") (A') (A')
The electronic state of the initial guess is 2-A'.
Leave Link 401 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1029517.
IVT= 22718 IEndB= 22718 NGot= 33554432 MDV= 33363922
LenX= 33363922 LenY= 33362256
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= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -113.215262820041
DIIS: error= 3.68D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -113.215262820041 IErMin= 1 ErrMin= 3.68D-02
ErrMax= 3.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-02 BMatP= 6.71D-02
IDIUse=3 WtCom= 6.32D-01 WtEn= 3.68D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.261 Goal= None Shift= 0.000
GapD= 0.261 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.33D-03 MaxDP=8.40D-02 OVMax= 7.57D-02
Cycle 2 Pass 1 IDiag 1:
E= -113.233144041199 Delta-E= -0.017881221158 Rises=F Damp=T
DIIS: error= 1.42D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -113.233144041199 IErMin= 2 ErrMin= 1.42D-02
ErrMax= 1.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 6.71D-02
IDIUse=3 WtCom= 8.58D-01 WtEn= 1.42D-01
Coeff-Com: -0.428D+00 0.143D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.367D+00 0.137D+01
Gap= 0.225 Goal= None Shift= 0.000
RMSDP=4.29D-03 MaxDP=5.19D-02 DE=-1.79D-02 OVMax= 6.46D-02
Cycle 3 Pass 1 IDiag 1:
E= -113.249996705604 Delta-E= -0.016852664405 Rises=F Damp=F
DIIS: error= 9.14D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -113.249996705604 IErMin= 3 ErrMin= 9.14D-03
ErrMax= 9.14D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-03 BMatP= 1.27D-02
IDIUse=3 WtCom= 9.09D-01 WtEn= 9.14D-02
Coeff-Com: -0.333D+00 0.630D+00 0.703D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.302D+00 0.572D+00 0.730D+00
Gap= 0.224 Goal= None Shift= 0.000
RMSDP=2.01D-03 MaxDP=2.35D-02 DE=-1.69D-02 OVMax= 2.61D-02
Cycle 4 Pass 1 IDiag 1:
E= -113.253107677686 Delta-E= -0.003110972081 Rises=F Damp=F
DIIS: error= 9.23D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -113.253107677686 IErMin= 4 ErrMin= 9.23D-04
ErrMax= 9.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-05 BMatP= 4.24D-03
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.23D-03
Coeff-Com: -0.539D-01 0.878D-01 0.806D-01 0.885D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.534D-01 0.870D-01 0.799D-01 0.886D+00
Gap= 0.225 Goal= None Shift= 0.000
RMSDP=7.80D-04 MaxDP=1.01D-02 DE=-3.11D-03 OVMax= 1.01D-02
Cycle 5 Pass 1 IDiag 1:
E= -113.253338310199 Delta-E= -0.000230632513 Rises=F Damp=F
DIIS: error= 1.31D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -113.253338310199 IErMin= 4 ErrMin= 9.23D-04
ErrMax= 1.31D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-05 BMatP= 7.48D-05
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.31D-02
Coeff-Com: 0.246D-01-0.384D-01-0.177D+00 0.520D-01 0.114D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.243D-01-0.379D-01-0.175D+00 0.513D-01 0.114D+01
Gap= 0.225 Goal= None Shift= 0.000
RMSDP=3.42D-04 MaxDP=3.41D-03 DE=-2.31D-04 OVMax= 4.17D-03
Cycle 6 Pass 1 IDiag 1:
E= -113.253462317950 Delta-E= -0.000124007752 Rises=F Damp=F
DIIS: error= 6.18D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -113.253462317950 IErMin= 6 ErrMin= 6.18D-04
ErrMax= 6.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.48D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.18D-03
Coeff-Com: 0.101D-02 0.131D-03-0.352D-01 0.630D-01-0.187D+00 0.116D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.100D-02 0.130D-03-0.349D-01 0.626D-01-0.186D+00 0.116D+01
Gap= 0.226 Goal= None Shift= 0.000
RMSDP=1.69D-04 MaxDP=2.27D-03 DE=-1.24D-04 OVMax= 1.94D-03
Cycle 7 Pass 1 IDiag 1:
E= -113.253499620895 Delta-E= -0.000037302945 Rises=F Damp=F
DIIS: error= 4.23D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -113.253499620895 IErMin= 7 ErrMin= 4.23D-04
ErrMax= 4.23D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 1.05D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.23D-03
Coeff-Com: 0.274D-02-0.436D-02-0.129D-01-0.342D-02 0.265D-01-0.109D+01
Coeff-Com: 0.208D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.273D-02-0.435D-02-0.128D-01-0.340D-02 0.264D-01-0.108D+01
Coeff: 0.208D+01
Gap= 0.226 Goal= None Shift= 0.000
RMSDP=2.16D-04 MaxDP=3.04D-03 DE=-3.73D-05 OVMax= 2.84D-03
Cycle 8 Pass 1 IDiag 1:
E= -113.253523667092 Delta-E= -0.000024046197 Rises=F Damp=F
DIIS: error= 1.17D-04 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -113.253523667092 IErMin= 8 ErrMin= 1.17D-04
ErrMax= 1.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 3.79D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.17D-03
Coeff-Com: 0.116D-02-0.218D-02-0.180D-02-0.231D-02 0.111D+00 0.345D+00
Coeff-Com: -0.124D+01 0.179D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.116D-02-0.218D-02-0.180D-02-0.231D-02 0.110D+00 0.345D+00
Coeff: -0.124D+01 0.179D+01
Gap= 0.226 Goal= None Shift= 0.000
RMSDP=7.02D-05 MaxDP=1.11D-03 DE=-2.40D-05 OVMax= 1.20D-03
Cycle 9 Pass 1 IDiag 1:
E= -113.253525857920 Delta-E= -0.000002190829 Rises=F Damp=F
DIIS: error= 1.83D-05 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -113.253525857920 IErMin= 9 ErrMin= 1.83D-05
ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-08 BMatP= 1.90D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.399D-03 0.588D-03 0.234D-02 0.819D-03-0.329D-01 0.206D-01
Coeff-Com: 0.118D+00-0.482D+00 0.137D+01
Coeff: -0.399D-03 0.588D-03 0.234D-02 0.819D-03-0.329D-01 0.206D-01
Coeff: 0.118D+00-0.482D+00 0.137D+01
Gap= 0.226 Goal= None Shift= 0.000
RMSDP=1.29D-05 MaxDP=1.75D-04 DE=-2.19D-06 OVMax= 2.32D-04
Cycle 10 Pass 1 IDiag 1:
E= -113.253525916057 Delta-E= -0.000000058137 Rises=F Damp=F
DIIS: error= 3.62D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -113.253525916057 IErMin=10 ErrMin= 3.62D-06
ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 1.09D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.577D-05 0.121D-04-0.999D-04-0.818D-03-0.274D-02-0.167D-01
Coeff-Com: 0.548D-01-0.460D-01-0.137D+00 0.115D+01
Coeff: 0.577D-05 0.121D-04-0.999D-04-0.818D-03-0.274D-02-0.167D-01
Coeff: 0.548D-01-0.460D-01-0.137D+00 0.115D+01
Gap= 0.226 Goal= None Shift= 0.000
RMSDP=1.28D-06 MaxDP=1.52D-05 DE=-5.81D-08 OVMax= 1.57D-05
Cycle 11 Pass 1 IDiag 1:
E= -113.253525916922 Delta-E= -0.000000000864 Rises=F Damp=F
DIIS: error= 8.02D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -113.253525916922 IErMin=11 ErrMin= 8.02D-07
ErrMax= 8.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-11 BMatP= 5.20D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.122D-04 0.181D-04 0.136D-03-0.134D-04 0.910D-03 0.121D-02
Coeff-Com: -0.111D-01 0.216D-01-0.180D-01-0.248D+00 0.125D+01
Coeff: -0.122D-04 0.181D-04 0.136D-03-0.134D-04 0.910D-03 0.121D-02
Coeff: -0.111D-01 0.216D-01-0.180D-01-0.248D+00 0.125D+01
Gap= 0.226 Goal= None Shift= 0.000
RMSDP=2.14D-07 MaxDP=2.57D-06 DE=-8.64D-10 OVMax= 3.48D-06
Cycle 12 Pass 1 IDiag 1:
E= -113.253525916950 Delta-E= -0.000000000029 Rises=F Damp=F
DIIS: error= 4.14D-07 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -113.253525916950 IErMin=12 ErrMin= 4.14D-07
ErrMax= 4.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-12 BMatP= 3.60D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.471D-06 0.400D-06 0.100D-05-0.300D-04-0.154D-03-0.641D-04
Coeff-Com: 0.265D-02-0.518D-02 0.100D-01 0.149D-01-0.290D+00 0.127D+01
Coeff: -0.471D-06 0.400D-06 0.100D-05-0.300D-04-0.154D-03-0.641D-04
Coeff: 0.265D-02-0.518D-02 0.100D-01 0.149D-01-0.290D+00 0.127D+01
Gap= 0.226 Goal= None Shift= 0.000
RMSDP=2.80D-07 MaxDP=3.92D-06 DE=-2.86D-11 OVMax= 3.38D-06
Cycle 13 Pass 1 IDiag 1:
E= -113.253525916977 Delta-E= -0.000000000027 Rises=F Damp=F
DIIS: error= 2.61D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -113.253525916977 IErMin=13 ErrMin= 2.61D-08
ErrMax= 2.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-14 BMatP= 7.40D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.876D-06-0.158D-05-0.176D-05-0.121D-05 0.264D-04-0.152D-03
Coeff-Com: -0.206D-03 0.700D-03-0.182D-02 0.453D-02 0.241D-01-0.308D+00
Coeff-Com: 0.128D+01
Coeff: 0.876D-06-0.158D-05-0.176D-05-0.121D-05 0.264D-04-0.152D-03
Coeff: -0.206D-03 0.700D-03-0.182D-02 0.453D-02 0.241D-01-0.308D+00
Coeff: 0.128D+01
Gap= 0.226 Goal= None Shift= 0.000
RMSDP=1.17D-08 MaxDP=1.13D-07 DE=-2.69D-11 OVMax= 1.29D-07
Cycle 14 Pass 1 IDiag 1:
E= -113.253525916977 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.44D-08 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=13 EnMin= -113.253525916977 IErMin=14 ErrMin= 1.44D-08
ErrMax= 1.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.92D-15 BMatP= 3.27D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.848D-07 0.936D-07 0.139D-05 0.193D-05 0.192D-05-0.122D-05
Coeff-Com: 0.105D-04 0.176D-05-0.189D-04-0.110D-02 0.682D-02 0.206D-02
Coeff-Com: -0.176D+00 0.117D+01
Coeff: -0.848D-07 0.936D-07 0.139D-05 0.193D-05 0.192D-05-0.122D-05
Coeff: 0.105D-04 0.176D-05-0.189D-04-0.110D-02 0.682D-02 0.206D-02
Coeff: -0.176D+00 0.117D+01
Gap= 0.226 Goal= None Shift= 0.000
RMSDP=8.97D-09 MaxDP=9.76D-08 DE= 5.68D-14 OVMax= 9.21D-08
SCF Done: E(ROHF) = -113.253525917 A.U. after 14 cycles
NFock= 14 Conv=0.90D-08 -V/T= 2.0013
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.131060699424D+02 PE=-3.200885248379D+02 EE= 6.724062655046D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Mar 25 23:59:09 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 1.22D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.06D-04
Largest core mixing into a valence orbital is 4.03D-05
Largest valence mixing into a core orbital is 1.23D-04
Largest core mixing into a valence orbital is 4.51D-05
Range of M.O.s used for correlation: 3 33
NBasis= 33 NAE= 8 NBE= 7 NFC= 2 NFV= 0
NROrb= 31 NOA= 6 NOB= 5 NVA= 25 NVB= 26
Singles contribution to E2= -0.3100377967D-02
Leave Link 801 at Mon Mar 25 23:59:10 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 6 LenV= 33364571
LASXX= 38507 LTotXX= 38507 LenRXX= 38507
LTotAB= 44758 MaxLAS= 117180 LenRXY= 117180
NonZer= 125550 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 876583
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 6.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 5 LenV= 33364571
LASXX= 32953 LTotXX= 32953 LenRXX= 97650
LTotAB= 24543 MaxLAS= 97650 LenRXY= 24543
NonZer= 104625 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 843089
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1152309347D-01 E2= -0.3940194589D-01
alpha-beta T2 = 0.6974058216D-01 E2= -0.2196479340D+00
beta-beta T2 = 0.1375846278D-01 E2= -0.3983840307D-01
ANorm= 0.1047304257D+01
E2 = -0.3019886609D+00 EUMP2 = -0.11355551457789D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.11325352592D+03 E(PMP2)= -0.11355551458D+03
Leave Link 804 at Mon Mar 25 23:59:10 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=989067.
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= 561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
MP4(R+Q)= 0.49523886D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 5.8895534D-02 conv= 1.00D-05.
RLE energy= -0.2974804871
E3= -0.42354590D-03 EROMP3= -0.11355593812D+03
E4(SDQ)= -0.10601514D-01 ROMP4(SDQ)= -0.11356653964D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.29740995 E(Corr)= -113.55093587
NORM(A)= 0.10454692D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.8791825D-01 conv= 1.00D-05.
RLE energy= -0.2974693123
DE(Corr)= -0.29697341 E(CORR)= -113.55049933 Delta= 4.37D-04
NORM(A)= 0.10453996D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.2161880D-01 conv= 1.00D-05.
RLE energy= -0.3027972474
DE(Corr)= -0.29922798 E(CORR)= -113.55275389 Delta=-2.25D-03
NORM(A)= 0.10483524D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.2983723D-01 conv= 1.00D-05.
RLE energy= -0.3194768741
DE(Corr)= -0.30260555 E(CORR)= -113.55613147 Delta=-3.38D-03
NORM(A)= 0.10752401D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.3897109D-01 conv= 1.00D-05.
RLE energy= -0.3110293106
DE(Corr)= -0.32052732 E(CORR)= -113.57405324 Delta=-1.79D-02
NORM(A)= 0.10587470D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.4432779D-02 conv= 1.00D-05.
RLE energy= -0.3117873222
DE(Corr)= -0.31080185 E(CORR)= -113.56432777 Delta= 9.73D-03
NORM(A)= 0.10605767D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 3.6993872D-03 conv= 1.00D-05.
RLE energy= -0.3117687253
DE(Corr)= -0.31178832 E(CORR)= -113.56531424 Delta=-9.86D-04
NORM(A)= 0.10606912D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.8690132D-03 conv= 1.00D-05.
RLE energy= -0.3117814278
DE(Corr)= -0.31179470 E(CORR)= -113.56532062 Delta=-6.38D-06
NORM(A)= 0.10606885D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 8.1982803D-04 conv= 1.00D-05.
RLE energy= -0.3117818551
DE(Corr)= -0.31177517 E(CORR)= -113.56530109 Delta= 1.95D-05
NORM(A)= 0.10607027D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.5907151D-04 conv= 1.00D-05.
RLE energy= -0.3117810501
DE(Corr)= -0.31178259 E(CORR)= -113.56530851 Delta=-7.42D-06
NORM(A)= 0.10606970D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.0895113D-04 conv= 1.00D-05.
RLE energy= -0.3117808711
DE(Corr)= -0.31178046 E(CORR)= -113.56530638 Delta= 2.13D-06
NORM(A)= 0.10606981D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 5.5256093D-05 conv= 1.00D-05.
RLE energy= -0.3117819715
DE(Corr)= -0.31178170 E(CORR)= -113.56530762 Delta=-1.24D-06
NORM(A)= 0.10606987D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 2.7219677D-05 conv= 1.00D-05.
RLE energy= -0.3117817131
DE(Corr)= -0.31178147 E(CORR)= -113.56530739 Delta= 2.28D-07
NORM(A)= 0.10606996D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 1.3842051D-05 conv= 1.00D-05.
RLE energy= -0.3117818217
DE(Corr)= -0.31178182 E(CORR)= -113.56530773 Delta=-3.45D-07
NORM(A)= 0.10607000D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 86
NAB= 30 NAA= 15 NBB= 10.
Norm of the A-vectors is 6.5523708D-06 conv= 1.00D-05.
RLE energy= -0.3117818789
DE(Corr)= -0.31178184 E(CORR)= -113.56530776 Delta=-2.49D-08
NORM(A)= 0.10607002D+01
CI/CC converged in 15 iterations to DelEn=-2.49D-08 Conv= 1.00D-07 ErrA1= 6.55D-06 Conv= 1.00D-05
Largest amplitude= 9.87D-02
Time for triples= 4.85 seconds.
T4(CCSD)= -0.12368822D-01
T5(CCSD)= 0.17254231D-02
CCSD(T)= -0.11357595116D+03
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:59:28 2019, MaxMem= 33554432 cpu: 8.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (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')
The electronic state is 2-A'.
Alpha occ. eigenvalues -- -20.61659 -11.36113 -1.45801 -0.85129 -0.70353
Alpha occ. eigenvalues -- -0.63971 -0.57461 -0.37463
Alpha virt. eigenvalues -- 0.12866 0.20341 0.36333 0.63082 0.66553
Alpha virt. eigenvalues -- 0.69478 0.87768 0.95349 1.08006 1.20196
Alpha virt. eigenvalues -- 1.24553 1.26847 1.32454 1.47412 1.73880
Alpha virt. eigenvalues -- 1.83411 1.94180 1.96197 2.42861 2.58607
Alpha virt. eigenvalues -- 2.98600 3.03347 3.42200 3.55612 3.84488
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -20.61659 -11.36113 -1.45801 -0.85129 -0.70353
1 1 C 1S 0.00010 0.99740 -0.10627 -0.14445 -0.00848
2 2S 0.00008 0.01655 0.21049 0.33262 0.04230
3 3S 0.00206 -0.00346 0.07897 0.21694 -0.07809
4 4PX -0.00006 -0.00115 -0.00426 -0.15017 0.19641
5 4PY 0.00019 -0.00147 -0.19807 0.07166 -0.33407
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX -0.00014 0.00086 0.00172 -0.04996 0.06359
8 5PY -0.00119 -0.00115 -0.01412 0.06642 -0.03485
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00022 -0.00093 -0.01667 -0.00581 -0.00512
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 0.00058 -0.00081 -0.03797 0.00381 -0.02821
14 6D-2 -0.00004 -0.00053 0.00517 -0.00178 -0.00277
15 2 O 1S 0.99719 -0.00049 -0.19766 0.09063 0.05490
16 2S 0.01565 0.00051 0.41540 -0.20286 -0.12384
17 3S -0.00506 -0.00201 0.37015 -0.28755 -0.24117
18 4PX -0.00001 0.00005 -0.00536 -0.07077 0.16117
19 4PY 0.00180 0.00039 0.14529 0.26357 0.43905
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00003 -0.00027 -0.00355 -0.03278 0.09737
22 5PY -0.00143 -0.00144 0.03192 0.15163 0.24902
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.00022 -0.00001 -0.00891 -0.00615 -0.01072
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 -0.00017 -0.00017 -0.01575 -0.01190 -0.02007
28 6D-2 -0.00002 -0.00010 -0.00027 -0.00624 0.01081
29 3 H 1S -0.00027 -0.00048 0.03559 0.29145 -0.23960
30 2S -0.00004 0.00167 -0.00219 0.04878 -0.08791
31 3PX 0.00005 -0.00059 0.00632 0.02522 -0.01842
32 3PY 0.00026 0.00023 -0.00930 -0.01669 0.00470
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
O O O V V
Eigenvalues -- -0.63971 -0.57461 -0.37463 0.12866 0.20341
1 1 C 1S 0.00000 -0.04933 -0.08233 0.00000 0.07705
2 2S 0.00000 0.10869 0.19238 0.00000 -0.09096
3 3S 0.00000 0.16734 0.48552 0.00000 -1.43205
4 4PX 0.00000 0.19268 0.43690 0.00000 0.25192
5 4PY 0.00000 0.19992 0.22511 0.00000 -0.13438
6 4PZ 0.31380 0.00000 0.00000 0.42252 0.00000
7 5PX 0.00000 0.09707 0.29598 0.00000 0.89763
8 5PY 0.00000 0.06173 0.14723 0.00000 -0.41513
9 5PZ 0.17449 0.00000 0.00000 0.73471 0.00000
10 6D 0 0.00000 0.00319 0.00692 0.00000 0.01652
11 6D+1 -0.00498 0.00000 0.00000 -0.00929 0.00000
12 6D-1 -0.05846 0.00000 0.00000 0.03035 0.00000
13 6D+2 0.00000 0.00797 0.00400 0.00000 -0.01324
14 6D-2 0.00000 -0.05727 0.05229 0.00000 0.02269
15 2 O 1S 0.00000 -0.00177 0.01298 0.00000 -0.00001
16 2S 0.00000 0.00323 -0.03255 0.00000 -0.00280
17 3S 0.00000 0.02852 -0.03703 0.00000 -0.00054
18 4PX 0.00000 0.52719 -0.32804 0.00000 -0.08988
19 4PY 0.00000 -0.13784 -0.08703 0.00000 0.04490
20 4PZ 0.51743 0.00000 0.00000 -0.35871 0.00000
21 5PX 0.00000 0.35660 -0.32068 0.00000 -0.23333
22 5PY 0.00000 -0.08308 -0.07314 0.00000 0.08499
23 5PZ 0.35210 0.00000 0.00000 -0.50391 0.00000
24 6D 0 0.00000 0.00397 0.00371 0.00000 -0.00173
25 6D+1 -0.00043 0.00000 0.00000 0.00027 0.00000
26 6D-1 0.03044 0.00000 0.00000 0.00669 0.00000
27 6D+2 0.00000 0.00623 0.00395 0.00000 0.00202
28 6D-2 0.00000 0.02240 0.00322 0.00000 0.00787
29 3 H 1S 0.00000 0.09174 -0.25678 0.00000 -0.02518
30 2S 0.00000 0.06116 -0.20981 0.00000 2.14756
31 3PX 0.00000 0.00384 0.00395 0.00000 0.01641
32 3PY 0.00000 0.00138 0.01299 0.00000 -0.01625
33 3PZ 0.00867 0.00000 0.00000 0.02822 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.36333 0.63082 0.66553 0.69478 0.87768
1 1 C 1S 0.04036 0.03031 0.00000 0.04355 -0.00946
2 2S 0.02879 -0.39018 0.00000 0.15201 -0.93919
3 3S -1.38424 0.13454 0.00000 -0.40028 2.69326
4 4PX -0.00362 -0.84128 0.00000 0.30547 0.27325
5 4PY 0.05644 -0.22822 0.00000 0.03972 -0.78806
6 4PZ 0.00000 0.00000 -1.03851 0.00000 0.00000
7 5PX -0.03827 1.35934 0.00000 0.48697 -1.03783
8 5PY 1.73517 -0.08352 0.00000 -0.44269 0.93638
9 5PZ 0.00000 0.00000 1.04597 0.00000 0.00000
10 6D 0 0.01761 -0.00074 0.00000 -0.18663 -0.00610
11 6D+1 0.00000 0.00000 -0.00376 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.02787 0.00000 0.00000
13 6D+2 0.03173 -0.00095 0.00000 0.07433 0.10803
14 6D-2 -0.01062 0.03528 0.00000 -0.17037 -0.16746
15 2 O 1S -0.09950 0.00887 0.00000 -0.00771 0.03607
16 2S 0.06477 -0.02743 0.00000 0.07251 -0.09766
17 3S 1.77568 -0.13787 0.00000 -0.14821 -0.26736
18 4PX -0.01780 -0.06080 0.00000 -0.21497 0.10044
19 4PY 0.10761 0.01584 0.00000 0.05475 -0.03713
20 4PZ 0.00000 0.00000 0.01336 0.00000 0.00000
21 5PX -0.00163 -0.18921 0.00000 -0.22259 -0.02343
22 5PY 0.60414 -0.07613 0.00000 0.01722 -0.51991
23 5PZ 0.00000 0.00000 -0.05676 0.00000 0.00000
24 6D 0 -0.01658 -0.00040 0.00000 -0.00457 -0.00864
25 6D+1 0.00000 0.00000 0.00010 0.00000 0.00000
26 6D-1 0.00000 0.00000 -0.04417 0.00000 0.00000
27 6D+2 -0.02754 0.00432 0.00000 0.00687 -0.02688
28 6D-2 -0.00103 -0.03063 0.00000 0.01930 0.00379
29 3 H 1S 0.05163 0.23130 0.00000 1.13744 -0.01931
30 2S -0.24948 0.37791 0.00000 -0.40675 -1.75961
31 3PX 0.01731 0.03352 0.00000 -0.13149 -0.25543
32 3PY 0.02568 -0.06818 0.00000 0.10267 0.10895
33 3PZ 0.00000 0.00000 -0.03969 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 0.95349 1.08006 1.20196 1.24553 1.26847
1 1 C 1S 0.03960 -0.04402 0.00000 -0.01151 0.00000
2 2S -1.22600 -0.79949 0.00000 -0.24451 0.00000
3 3S 1.66076 -0.40323 0.00000 0.43834 0.00000
4 4PX 0.06003 0.04299 0.00000 0.06243 0.00000
5 4PY 0.58831 0.39182 0.00000 -0.09807 0.00000
6 4PZ 0.00000 0.00000 0.07108 0.00000 0.03991
7 5PX -0.35923 -0.05379 0.00000 -0.65963 0.00000
8 5PY -0.42971 0.43395 0.00000 0.09415 0.00000
9 5PZ 0.00000 0.00000 0.05955 0.00000 -0.52864
10 6D 0 -0.16185 0.14496 0.00000 0.36008 0.00000
11 6D+1 0.00000 0.00000 0.69894 0.00000 -0.20654
12 6D-1 0.00000 0.00000 -0.08331 0.00000 0.29250
13 6D+2 -0.36498 0.35648 0.00000 -0.13052 0.00000
14 6D-2 -0.06544 0.00822 0.00000 0.13059 0.00000
15 2 O 1S -0.03965 -0.05795 0.00000 0.00333 0.00000
16 2S 0.15591 0.18234 0.00000 -0.01946 0.00000
17 3S -0.55278 0.90522 0.00000 0.01180 0.00000
18 4PX 0.05360 0.04853 0.00000 -0.82857 0.00000
19 4PY 0.41739 -0.55625 0.00000 -0.08786 0.00000
20 4PZ 0.00000 0.00000 -0.27567 0.00000 -0.88791
21 5PX -0.02283 -0.04823 0.00000 1.19574 0.00000
22 5PY 0.06416 1.55867 0.00000 0.10434 0.00000
23 5PZ 0.00000 0.00000 0.20067 0.00000 1.31389
24 6D 0 0.06173 0.00571 0.00000 0.02516 0.00000
25 6D+1 0.00000 0.00000 0.04888 0.00000 -0.01567
26 6D-1 0.00000 0.00000 0.00992 0.00000 -0.03981
27 6D+2 0.09740 0.01547 0.00000 -0.01889 0.00000
28 6D-2 -0.00038 0.00228 0.00000 -0.02597 0.00000
29 3 H 1S -0.05034 0.03431 0.00000 0.10501 0.00000
30 2S -0.58220 -0.17348 0.00000 -0.41011 0.00000
31 3PX 0.00171 -0.08884 0.00000 0.10048 0.00000
32 3PY 0.12687 -0.10649 0.00000 0.16767 0.00000
33 3PZ 0.00000 0.00000 -0.44965 0.00000 0.05122
21 22 23 24 25
V V V V V
Eigenvalues -- 1.32454 1.47412 1.73880 1.83411 1.94180
1 1 C 1S 0.00678 0.00000 0.05093 -0.01499 0.00000
2 2S -0.19689 0.00000 0.35567 0.19645 0.00000
3 3S 0.65093 0.00000 -0.48222 -0.25913 0.00000
4 4PX 0.09336 0.00000 -0.03214 -0.11688 0.00000
5 4PY 0.02951 0.00000 0.19585 -0.05417 0.00000
6 4PZ 0.00000 0.02751 0.00000 0.00000 -0.13233
7 5PX -0.64378 0.00000 0.59730 0.14501 0.00000
8 5PY 0.24519 0.00000 -0.23530 -0.38795 0.00000
9 5PZ 0.00000 -0.29034 0.00000 0.00000 -0.23044
10 6D 0 -0.53845 0.00000 0.65099 -0.01729 0.00000
11 6D+1 0.00000 0.39471 0.00000 0.00000 0.65012
12 6D-1 0.00000 0.92453 0.00000 0.00000 -0.50148
13 6D+2 0.18275 0.00000 -0.31605 -0.07414 0.00000
14 6D-2 0.59213 0.00000 0.27265 0.73777 0.00000
15 2 O 1S -0.00774 0.00000 -0.01860 0.01586 0.00000
16 2S 0.05924 0.00000 0.50496 -0.26647 0.00000
17 3S -0.09905 0.00000 -0.48179 0.04412 0.00000
18 4PX -0.22605 0.00000 0.18513 0.34412 0.00000
19 4PY 0.15913 0.00000 0.24318 -0.25738 0.00000
20 4PZ 0.00000 0.29125 0.00000 0.00000 -0.19372
21 5PX 0.79082 0.00000 -0.25881 -0.06043 0.00000
22 5PY -0.22314 0.00000 -0.26391 0.23829 0.00000
23 5PZ 0.00000 0.29455 0.00000 0.00000 0.08123
24 6D 0 -0.03240 0.00000 0.07345 0.01531 0.00000
25 6D+1 0.00000 0.03874 0.00000 0.00000 0.12315
26 6D-1 0.00000 -0.08580 0.00000 0.00000 0.05889
27 6D+2 0.03554 0.00000 -0.05931 -0.00340 0.00000
28 6D-2 -0.05025 0.00000 -0.01252 -0.14329 0.00000
29 3 H 1S -0.12688 0.00000 0.62808 0.51944 0.00000
30 2S -0.43007 0.00000 0.17636 -0.07243 0.00000
31 3PX -0.20740 0.00000 -0.53329 0.07401 0.00000
32 3PY -0.29010 0.00000 -0.39750 0.71719 0.00000
33 3PZ 0.00000 0.21983 0.00000 0.00000 1.03570
26 27 28 29 30
V V V V V
Eigenvalues -- 1.96197 2.42861 2.58607 2.98600 3.03347
1 1 C 1S 0.00902 0.07328 -0.02845 0.00000 -0.01263
2 2S -0.17205 -0.18280 0.51195 0.00000 0.12506
3 3S -1.89249 0.01970 1.46159 0.00000 0.63886
4 4PX -0.03139 0.20869 -0.82145 0.00000 -0.30039
5 4PY 0.60243 0.07425 0.51010 0.00000 0.17403
6 4PZ 0.00000 0.00000 0.00000 0.02367 0.00000
7 5PX 0.01836 -0.06406 -0.63946 0.00000 -0.35132
8 5PY 1.35370 -0.18415 0.20192 0.00000 0.09607
9 5PZ 0.00000 0.00000 0.00000 0.04901 0.00000
10 6D 0 0.43541 0.48297 -0.36934 0.00000 -0.34333
11 6D+1 0.00000 0.00000 0.00000 -0.27516 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.02823 0.00000
13 6D+2 0.68352 0.96558 0.48185 0.00000 0.34455
14 6D-2 -0.00694 0.27332 -0.73555 0.00000 -0.22900
15 2 O 1S -0.01195 -0.00697 0.00668 0.00000 0.00386
16 2S -1.39050 1.19352 0.50292 0.00000 0.20281
17 3S 3.73885 -0.80814 -0.69372 0.00000 -0.26940
18 4PX 0.00696 0.06449 -0.13968 0.00000 -0.05697
19 4PY 0.49482 0.67105 0.17619 0.00000 0.07677
20 4PZ 0.00000 0.00000 0.00000 0.01516 0.00000
21 5PX -0.01514 0.04980 0.10976 0.00000 0.10694
22 5PY 0.82877 -0.44568 -0.32906 0.00000 -0.12700
23 5PZ 0.00000 0.00000 0.00000 -0.02672 0.00000
24 6D 0 0.06705 -0.07116 -0.28660 0.00000 0.81023
25 6D+1 0.00000 0.00000 0.00000 0.99852 0.00000
26 6D-1 0.00000 0.00000 0.00000 -0.03745 0.00000
27 6D+2 0.09591 -0.04678 0.11599 0.00000 -0.50177
28 6D-2 -0.00145 -0.11752 0.09536 0.00000 0.10570
29 3 H 1S 0.03955 0.18670 -1.34572 0.00000 -0.60520
30 2S -0.06563 0.14925 -0.76700 0.00000 -0.29781
31 3PX -0.10540 0.66422 -1.13286 0.00000 -0.32133
32 3PY 0.00947 0.26131 0.91157 0.00000 0.38675
33 3PZ 0.00000 0.00000 0.00000 -0.16708 0.00000
31 32 33
V V V
Eigenvalues -- 3.42200 3.55612 3.84488
1 1 C 1S 0.00000 0.01906 -0.02073
2 2S 0.00000 -0.08631 -1.00860
3 3S 0.00000 -0.29345 -0.91006
4 4PX 0.00000 -0.02027 0.03983
5 4PY 0.00000 -0.20871 0.95079
6 4PZ -0.23994 0.00000 0.00000
7 5PX 0.00000 -0.04142 0.04042
8 5PY 0.00000 -0.20136 0.41391
9 5PZ -0.17448 0.00000 0.00000
10 6D 0 0.00000 0.18532 0.25789
11 6D+1 -0.04803 0.00000 0.00000
12 6D-1 0.63731 0.00000 0.00000
13 6D+2 0.00000 -0.00173 0.34935
14 6D-2 0.00000 0.94632 0.12732
15 2 O 1S 0.00000 0.00324 -0.04454
16 2S 0.00000 0.07670 -0.52370
17 3S 0.00000 -0.12459 2.04365
18 4PX 0.00000 0.06050 0.01404
19 4PY 0.00000 0.01776 0.20677
20 4PZ 0.00288 0.00000 0.00000
21 5PX 0.00000 0.41485 0.02786
22 5PY 0.00000 -0.03646 1.10208
23 5PZ 0.41071 0.00000 0.00000
24 6D 0 0.00000 -0.02239 -0.61510
25 6D+1 0.03164 0.00000 0.00000
26 6D-1 1.10982 0.00000 0.00000
27 6D+2 0.00000 0.10911 -1.03220
28 6D-2 0.00000 1.10808 0.08793
29 3 H 1S 0.00000 0.57545 0.14119
30 2S 0.00000 0.10539 0.05076
31 3PX 0.00000 0.45569 0.10710
32 3PY 0.00000 -0.01899 -0.03308
33 3PZ -0.09921 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03625
2 2S -0.07547 0.20583
3 3S -0.09074 0.19701 0.32315
4 4PX -0.02614 0.06243 0.19612 0.28915
5 4PY -0.01633 0.03302 0.16875 0.06134 0.24661
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX -0.02180 0.05394 0.14428 0.16800 0.06087
8 5PY -0.02412 0.05266 0.09783 0.05946 0.06468
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00100 -0.00399 0.00172 0.00358 0.00679
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 0.00219 -0.00629 0.00331 -0.00266 0.01971
14 6D-2 -0.00228 0.00421 0.01604 0.01151 0.00009
15 2 O 1S 0.00608 -0.00676 0.00783 0.00328 0.03006
16 2S -0.01076 0.00882 -0.01677 -0.00923 -0.06212
17 3S 0.00389 -0.03199 -0.02753 -0.01645 -0.01599
18 4PX 0.01048 -0.02365 -0.09941 0.00056 -0.02630
19 4PY -0.04288 0.10510 -0.03095 -0.01855 -0.20371
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.01284 -0.03047 -0.11102 -0.04733 -0.03507
22 5PY -0.01873 0.04456 -0.03344 -0.02195 -0.11172
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00142 -0.00323 0.00127 0.00124 0.00654
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00276 -0.00669 0.00070 0.00084 0.01111
28 6D-2 -0.00063 0.00138 0.00310 0.00879 0.00120
29 3 H 1S -0.02771 0.05486 -0.02457 -0.18549 0.05441
30 2S 0.00985 -0.02164 -0.07436 -0.10447 -0.00171
31 3PX -0.00526 0.01011 0.00997 -0.00497 0.00837
32 3PY 0.00245 -0.00466 0.00181 0.00941 0.00227
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.09847
7 5PX 0.00000 0.10357
8 5PY 0.00000 0.04401 0.03132
9 5PZ 0.05475 0.00000 0.00000 0.03045
10 6D 0 0.00000 0.00229 0.00125 0.00000 0.00040
11 6D+1 -0.00156 0.00000 0.00000 -0.00087 0.00000
12 6D-1 -0.01834 0.00000 0.00000 -0.01020 0.00000
13 6D+2 0.00000 -0.00009 0.00285 0.00000 0.00081
14 6D-2 0.00000 0.00984 0.00407 0.00000 0.00012
15 2 O 1S 0.00000 0.00215 0.00751 0.00000 0.00280
16 2S 0.00000 -0.00635 -0.01964 0.00000 -0.00532
17 3S 0.00000 -0.00853 -0.01960 0.00000 -0.00343
18 4PX 0.00000 -0.03214 -0.02600 0.00000 -0.00091
19 4PY 0.00000 -0.02414 -0.02117 0.00000 -0.00724
20 4PZ 0.16237 0.00000 0.00000 0.09028 0.00000
21 5PX 0.00000 -0.05247 -0.03072 0.00000 -0.00133
22 5PY 0.00000 -0.02140 -0.01495 0.00000 -0.00346
23 5PZ 0.11049 0.00000 0.00000 0.06144 0.00000
24 6D 0 0.00000 0.00109 0.00088 0.00000 0.00028
25 6D+1 -0.00014 0.00000 0.00000 -0.00008 0.00000
26 6D-1 0.00955 0.00000 0.00000 0.00531 0.00000
27 6D+2 0.00000 0.00106 0.00110 0.00000 0.00048
28 6D-2 0.00000 0.00413 0.00107 0.00000 0.00008
29 3 H 1S 0.00000 -0.09683 -0.00494 0.00000 -0.00254
30 2S 0.00000 -0.06419 -0.02078 0.00000 -0.00106
31 3PX 0.00000 -0.00088 0.00305 0.00000 -0.00012
32 3PY 0.00000 0.00509 0.00086 0.00000 0.00032
33 3PZ 0.00272 0.00000 0.00000 0.00151 0.00000
11 12 13 14 15
11 6D+1 0.00002
12 6D-1 0.00029 0.00342
13 6D+2 0.00000 0.00000 0.00233
14 6D-2 0.00000 0.00000 -0.00037 0.00605
15 2 O 1S 0.00000 0.00000 0.00692 -0.00059 1.04486
16 2S 0.00000 0.00000 -0.01315 0.00096 -0.09211
17 3S 0.00000 0.00000 -0.00827 -0.00047 -0.11804
18 4PX 0.00000 0.00000 -0.00172 -0.04769 -0.00171
19 4PY 0.00000 0.00000 -0.01834 0.00241 0.02018
20 4PZ -0.00258 -0.03025 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 -0.00118 -0.03742 -0.00169
22 5PY 0.00000 0.00000 -0.00861 0.00014 0.01887
23 5PZ -0.00175 -0.02058 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00066 -0.00004 0.00043
25 6D+1 0.00000 0.00003 0.00000 0.00000 0.00000
26 6D-1 -0.00015 -0.00178 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00118 -0.00016 0.00080
28 6D-2 0.00000 0.00000 -0.00013 -0.00113 0.00007
29 3 H 1S 0.00000 0.00000 0.00622 -0.01835 0.00246
30 2S 0.00000 0.00000 0.00240 -0.01433 -0.00284
31 3PX 0.00000 0.00000 0.00042 0.00003 0.00012
32 3PY 0.00000 0.00000 0.00022 0.00057 0.00101
33 3PZ -0.00004 -0.00051 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.23036
17 3S 0.24318 0.28008
18 4PX 0.00455 0.00668 0.41655
19 4PY -0.04507 -0.12861 0.00721 0.30991
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.26773
21 5PX 0.00471 0.00668 0.31123 0.01235 0.00000
22 5PY -0.04625 -0.09149 0.00943 0.17175 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18219
24 6D 0 -0.00124 0.00103 -0.00037 -0.00849 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00022
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01575
27 6D+2 -0.00175 0.00247 -0.00032 -0.01544 0.00000
28 6D-2 -0.00022 -0.00040 0.01294 -0.00031 0.00000
29 3 H 1S -0.00601 -0.00072 0.07317 -0.01350 0.00000
30 2S 0.00711 0.01587 0.08346 -0.01623 0.00000
31 3PX -0.00032 -0.00051 -0.00405 -0.00140 0.00000
32 3PY -0.00147 -0.00022 -0.00155 -0.00500 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00449
21 22 23 24 25
21 5PX 0.24057
22 5PY 0.01299 0.09828
23 5PZ 0.00000 0.00000 0.12398
24 6D 0 -0.00058 -0.00449 0.00000 0.00026
25 6D+1 0.00000 0.00000 -0.00015 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.01072 0.00000 -0.00001
27 6D+2 -0.00055 -0.00811 0.00000 0.00047 0.00000
28 6D-2 0.00821 -0.00036 0.00000 0.00003 0.00000
29 3 H 1S 0.08205 -0.00318 0.00000 -0.00013 0.00000
30 2S 0.07894 -0.00430 0.00000 0.00013 0.00000
31 3PX -0.00254 -0.00117 0.00000 0.00002 0.00000
32 3PY -0.00264 -0.00272 0.00000 0.00019 0.00000
33 3PZ 0.00000 0.00000 0.00305 0.00000 0.00000
26 27 28 29 30
26 6D-1 0.00093
27 6D+2 0.00000 0.00085
28 6D-2 0.00000 0.00001 0.00067
29 3 H 1S 0.00000 0.00034 -0.00319 0.21797
30 2S 0.00000 0.00077 -0.00056 0.09469 0.05788
31 3PX 0.00000 0.00001 -0.00026 0.01133 0.00224
32 3PY 0.00000 0.00031 0.00023 -0.00953 -0.00385
33 3PZ 0.00026 0.00000 0.00000 0.00000 0.00000
31 32 33
31 3PX 0.00105
32 3PY -0.00051 0.00056
33 3PZ 0.00000 0.00000 0.00008
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02948
2 2S -0.05963 0.16882
3 3S -0.05077 0.10361 0.08742
4 4PX 0.00983 -0.02162 -0.01600 0.09827
5 4PY 0.00220 -0.01029 0.05945 -0.03701 0.19594
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00257 -0.00300 0.00057 0.03869 -0.00576
8 5PY -0.01200 0.02434 0.02635 -0.00486 0.03154
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00157 -0.00533 -0.00164 0.00055 0.00524
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 0.00252 -0.00706 0.00137 -0.00441 0.01881
14 6D-2 0.00203 -0.00585 -0.00934 -0.01133 -0.01168
15 2 O 1S 0.00715 -0.00926 0.00152 -0.00239 0.02714
16 2S -0.01344 0.01508 -0.00096 0.00499 -0.05479
17 3S 0.00084 -0.02487 -0.00955 -0.00027 -0.00765
18 4PX -0.01653 0.03945 0.05986 0.14388 0.04755
19 4PY -0.05005 0.12185 0.01130 0.01948 -0.18412
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX -0.01357 0.03122 0.04468 0.09277 0.03712
22 5PY -0.02475 0.05863 0.00207 0.01000 -0.09526
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 0.00172 -0.00394 -0.00054 -0.00038 0.00570
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00309 -0.00745 -0.00122 -0.00089 0.01022
28 6D-2 -0.00036 0.00076 0.00153 0.00738 0.00047
29 3 H 1S -0.04885 0.10426 0.10010 -0.07330 0.11222
30 2S -0.00742 0.01872 0.02751 -0.01280 0.04552
31 3PX -0.00493 0.00935 0.00805 -0.00669 0.00748
32 3PY 0.00352 -0.00716 -0.00449 0.00373 -0.00065
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.09847
7 5PX 0.00000 0.01597
8 5PY 0.00000 0.00043 0.00964
9 5PZ 0.05475 0.00000 0.00000 0.03045
10 6D 0 0.00000 0.00025 0.00023 0.00000 0.00035
11 6D+1 -0.00156 0.00000 0.00000 -0.00087 0.00000
12 6D-1 -0.01834 0.00000 0.00000 -0.01020 0.00000
13 6D+2 0.00000 -0.00128 0.00226 0.00000 0.00078
14 6D-2 0.00000 -0.00564 -0.00363 0.00000 -0.00024
15 2 O 1S 0.00000 -0.00169 0.00560 0.00000 0.00271
16 2S 0.00000 0.00328 -0.01484 0.00000 -0.00510
17 3S 0.00000 0.00243 -0.01415 0.00000 -0.00317
18 4PX 0.00000 0.06495 0.02230 0.00000 0.00136
19 4PY 0.00000 0.00162 -0.00836 0.00000 -0.00664
20 4PZ 0.16237 0.00000 0.00000 0.09028 0.00000
21 5PX 0.00000 0.04244 0.01649 0.00000 0.00089
22 5PY 0.00000 0.00025 -0.00418 0.00000 -0.00295
23 5PZ 0.11049 0.00000 0.00000 0.06144 0.00000
24 6D 0 0.00000 0.00000 0.00034 0.00000 0.00025
25 6D+1 -0.00014 0.00000 0.00000 -0.00008 0.00000
26 6D-1 0.00955 0.00000 0.00000 0.00531 0.00000
27 6D+2 0.00000 -0.00010 0.00052 0.00000 0.00045
28 6D-2 0.00000 0.00317 0.00060 0.00000 0.00006
29 3 H 1S 0.00000 -0.02083 0.03287 0.00000 -0.00077
30 2S 0.00000 -0.00209 0.01011 0.00000 0.00040
31 3PX 0.00000 -0.00205 0.00247 0.00000 -0.00014
32 3PY 0.00000 0.00125 -0.00106 0.00000 0.00023
33 3PZ 0.00272 0.00000 0.00000 0.00151 0.00000
11 12 13 14 15
11 6D+1 0.00002
12 6D-1 0.00029 0.00342
13 6D+2 0.00000 0.00000 0.00232
14 6D-2 0.00000 0.00000 -0.00058 0.00332
15 2 O 1S 0.00000 0.00000 0.00687 -0.00127 1.04469
16 2S 0.00000 0.00000 -0.01302 0.00267 -0.09169
17 3S 0.00000 0.00000 -0.00812 0.00146 -0.11756
18 4PX 0.00000 0.00000 -0.00041 -0.03054 0.00255
19 4PY 0.00000 0.00000 -0.01799 0.00696 0.02131
20 4PZ -0.00258 -0.03025 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00011 -0.02065 0.00248
22 5PY 0.00000 0.00000 -0.00832 0.00396 0.01982
23 5PZ -0.00175 -0.02058 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 0.00065 -0.00023 0.00039
25 6D+1 0.00000 0.00003 0.00000 0.00000 0.00000
26 6D-1 -0.00015 -0.00178 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00117 -0.00036 0.00075
28 6D-2 0.00000 0.00000 -0.00014 -0.00130 0.00003
29 3 H 1S 0.00000 0.00000 0.00725 -0.00492 0.00580
30 2S 0.00000 0.00000 0.00324 -0.00336 -0.00012
31 3PX 0.00000 0.00000 0.00041 -0.00018 0.00007
32 3PY 0.00000 0.00000 0.00017 -0.00011 0.00084
33 3PZ -0.00004 -0.00051 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.22930
17 3S 0.24197 0.27871
18 4PX -0.00613 -0.00547 0.30894
19 4PY -0.04791 -0.13184 -0.02134 0.30234
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.26773
21 5PX -0.00573 -0.00520 0.20603 -0.01556 0.00000
22 5PY -0.04863 -0.09420 -0.01457 0.16538 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18219
24 6D 0 -0.00112 0.00117 0.00085 -0.00817 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00022
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.01575
27 6D+2 -0.00163 0.00261 0.00098 -0.01510 0.00000
28 6D-2 -0.00012 -0.00028 0.01399 -0.00002 0.00000
29 3 H 1S -0.01437 -0.01023 -0.01107 -0.03585 0.00000
30 2S 0.00028 0.00811 0.01464 -0.03449 0.00000
31 3PX -0.00020 -0.00036 -0.00276 -0.00105 0.00000
32 3PY -0.00105 0.00026 0.00271 -0.00387 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00449
21 22 23 24 25
21 5PX 0.13773
22 5PY -0.01046 0.09293
23 5PZ 0.00000 0.00000 0.12398
24 6D 0 0.00061 -0.00422 0.00000 0.00025
25 6D+1 0.00000 0.00000 -0.00015 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.01072 0.00000 -0.00001
27 6D+2 0.00071 -0.00782 0.00000 0.00045 0.00000
28 6D-2 0.00925 -0.00012 0.00000 0.00001 0.00000
29 3 H 1S -0.00029 -0.02196 0.00000 0.00082 0.00000
30 2S 0.01166 -0.01965 0.00000 0.00091 0.00000
31 3PX -0.00127 -0.00088 0.00000 0.00000 0.00000
32 3PY 0.00153 -0.00177 0.00000 0.00014 0.00000
33 3PZ 0.00000 0.00000 0.00305 0.00000 0.00000
26 27 28 29 30
26 6D-1 0.00093
27 6D+2 0.00000 0.00083
28 6D-2 0.00000 0.00000 0.00066
29 3 H 1S 0.00000 0.00135 -0.00236 0.15203
30 2S 0.00000 0.00160 0.00012 0.04081 0.01386
31 3PX 0.00000 -0.00001 -0.00027 0.01234 0.00307
32 3PY 0.00000 0.00026 0.00019 -0.00620 -0.00112
33 3PZ 0.00026 0.00000 0.00000 0.00000 0.00000
31 32 33
31 3PX 0.00103
32 3PY -0.00056 0.00039
33 3PZ 0.00000 0.00000 0.00008
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06573
2 2S -0.02785 0.37465
3 3S -0.02542 0.24062 0.41057
4 4PX 0.00000 0.00000 0.00000 0.38743
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44255
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.10970 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.05107
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 -0.00042 0.00050 0.00000 -0.00296
16 2S -0.00026 0.00457 -0.00530 0.00000 0.03467
17 3S 0.00032 -0.02174 -0.02053 0.00000 0.00850
18 4PX 0.00000 0.00000 0.00000 0.01444 0.00000
19 4PY -0.00219 0.04880 -0.00274 0.00000 0.11195
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.01364 0.00000
22 5PY -0.00690 0.06080 -0.01543 0.00000 0.05430
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
24 6D 0 -0.00008 0.00068 -0.00002 0.00000 0.00134
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 -0.00025 0.00231 0.00002 0.00000 0.00405
28 6D-2 0.00000 0.00000 0.00000 0.00283 0.00000
29 3 H 1S -0.00354 0.04995 0.03342 0.08015 0.03486
30 2S 0.00021 -0.00134 -0.03375 0.02041 0.00515
31 3PX -0.00072 0.00618 0.00363 0.00255 0.00449
32 3PY -0.00028 0.00254 0.00036 0.00372 0.00001
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.19694
7 5PX 0.00000 0.11954
8 5PY 0.00000 0.00000 0.04096
9 5PZ 0.05812 0.00000 0.00000 0.06089
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00075
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 O 1S 0.00000 0.00000 -0.00120 0.00000 -0.00033
16 2S 0.00000 0.00000 0.01545 0.00000 0.00223
17 3S 0.00000 0.00000 0.02165 0.00000 0.00093
18 4PX 0.00000 0.00505 0.00000 0.00000 0.00000
19 4PY 0.00000 0.00000 0.00147 0.00000 0.00185
20 4PZ 0.03245 0.00000 0.00000 0.02782 0.00000
21 5PX 0.00000 -0.00555 0.00000 0.00000 0.00000
22 5PY 0.00000 0.00000 -0.00036 0.00000 -0.00013
23 5PZ 0.06635 0.00000 0.00000 0.06794 0.00000
24 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00006
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00334 0.00000 0.00000 0.00096 0.00000
27 6D+2 0.00000 0.00000 -0.00005 0.00000 -0.00002
28 6D-2 0.00000 0.00066 0.00000 0.00000 0.00000
29 3 H 1S 0.00000 0.05493 0.00881 0.00000 0.00066
30 2S 0.00000 0.02964 -0.00322 0.00000 0.00003
31 3PX 0.00000 -0.00018 0.00082 0.00000 0.00002
32 3PY 0.00000 0.00094 -0.00004 0.00000 0.00003
33 3PZ 0.00109 0.00000 0.00000 0.00085 0.00000
11 12 13 14 15
11 6D+1 0.00005
12 6D-1 0.00000 0.00683
13 6D+2 0.00000 0.00000 0.00465
14 6D-2 0.00000 0.00000 0.00000 0.00937
15 2 O 1S 0.00000 0.00000 -0.00142 0.00000 2.08955
16 2S 0.00000 0.00000 0.00971 0.00000 -0.04139
17 3S 0.00000 0.00000 0.00400 0.00000 -0.04331
18 4PX 0.00000 0.00000 0.00000 0.02115 0.00000
19 4PY 0.00000 0.00000 0.00839 0.00000 0.00000
20 4PZ 0.00000 0.01636 0.00000 0.00000 0.00000
21 5PX 0.00000 0.00000 0.00000 0.02228 0.00000
22 5PY 0.00000 0.00000 -0.00061 0.00000 0.00000
23 5PZ 0.00000 0.01579 0.00000 0.00000 0.00000
24 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00117 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00021 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00080 0.00000
29 3 H 1S 0.00000 0.00000 0.00173 0.00742 0.00000
30 2S 0.00000 0.00000 0.00015 0.00116 -0.00005
31 3PX 0.00000 0.00000 -0.00014 0.00004 0.00000
32 3PY 0.00000 0.00000 -0.00014 -0.00002 0.00000
33 3PZ 0.00003 -0.00024 0.00000 0.00000 0.00000
16 17 18 19 20
16 2S 0.45966
17 3S 0.38435 0.55878
18 4PX 0.00000 0.00000 0.72550
19 4PY 0.00000 0.00000 0.00000 0.61225
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.53546
21 5PX 0.00000 0.00000 0.25929 0.00000 0.00000
22 5PY 0.00000 0.00000 0.00000 0.16899 0.00000
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.18265
24 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00016 -0.00064 -0.00037 -0.00056 0.00000
30 2S 0.00075 0.00571 -0.00286 -0.00286 0.00000
31 3PX 0.00000 -0.00003 0.00001 -0.00002 0.00000
32 3PY 0.00002 0.00000 0.00001 0.00010 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001
21 22 23 24 25
21 5PX 0.37830
22 5PY 0.00000 0.19120
23 5PZ 0.00000 0.00000 0.24795
24 6D 0 0.00000 0.00000 0.00000 0.00051
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 3 H 1S -0.00638 -0.00379 0.00000 -0.00001 0.00000
30 2S -0.01309 -0.00669 0.00000 -0.00002 0.00000
31 3PX 0.00004 -0.00019 0.00000 0.00000 0.00000
32 3PY -0.00010 0.00065 0.00000 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00024 0.00000 0.00000
26 27 28 29 30
26 6D-1 0.00185
27 6D+2 0.00000 0.00168
28 6D-2 0.00000 0.00000 0.00133
29 3 H 1S 0.00000 -0.00001 0.00007 0.37000
30 2S 0.00000 -0.00004 0.00001 0.09280 0.07174
31 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 3PY 0.00000 0.00001 0.00001 0.00000 0.00000
33 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33
31 3PX 0.00208
32 3PY 0.00000 0.00095
33 3PZ 0.00000 0.00000 0.00015
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99878 0.99950 0.99928 0.00022
2 2S 0.73975 0.39899 0.34075 0.05824
3 3S 0.58595 0.36121 0.22474 0.13647
4 4PX 0.63488 0.44509 0.18979 0.25530
5 4PY 0.74999 0.40807 0.34192 0.06616
6 4PZ 0.35830 0.17915 0.17915 0.00000
7 5PX 0.31475 0.23376 0.08098 0.15278
8 5PY 0.13533 0.07983 0.05550 0.02433
9 5PZ 0.21657 0.10829 0.10829 0.00000
10 6D 0 0.00608 0.00335 0.00273 0.00061
11 6D+1 0.00008 0.00004 0.00004 0.00000
12 6D-1 0.03991 0.01996 0.01996 0.00000
13 6D+2 0.02651 0.01325 0.01326 -0.00001
14 6D-2 0.06220 0.04044 0.02176 0.01868
15 2 O 1S 1.99899 0.99950 0.99949 0.00001
16 2S 0.86430 0.43275 0.43155 0.00121
17 3S 0.89800 0.44838 0.44962 -0.00124
18 4PX 1.02222 0.57770 0.44453 0.13317
19 4PY 0.94544 0.47732 0.46812 0.00920
20 4PZ 0.79475 0.39737 0.39737 0.00000
21 5PX 0.64843 0.34968 0.29875 0.05093
22 5PY 0.44184 0.21845 0.22338 -0.00493
23 5PZ 0.58092 0.29046 0.29046 0.00000
24 6D 0 0.00243 0.00122 0.00121 0.00001
25 6D+1 0.00000 0.00000 0.00000 0.00000
26 6D-1 0.00733 0.00367 0.00367 0.00000
27 6D+2 0.00791 0.00395 0.00396 0.00000
28 6D-2 0.00571 0.00301 0.00270 0.00031
29 3 H 1S 0.71933 0.39999 0.31934 0.08065
30 2S 0.16385 0.09004 0.07381 0.01623
31 3PX 0.01859 0.00958 0.00901 0.00058
32 3PY 0.00876 0.00493 0.00383 0.00110
33 3PZ 0.00213 0.00107 0.00107 0.00000
Condensed to atoms (all electrons):
1 2 3
1 C 4.933399 0.623304 0.312384
2 O 0.623304 7.625184 -0.030235
3 H 0.312384 -0.030235 0.630511
Atomic-Atomic Spin Densities.
1 2 3
1 C 0.934238 -0.143411 -0.078052
2 O -0.143411 0.339398 -0.007323
3 H -0.078052 -0.007323 0.183936
Mulliken charges and spin densities:
1 2
1 C 0.130914 0.712775
2 O -0.218253 0.188664
3 H 0.087339 0.098561
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.218253 0.811336
2 O -0.218253 0.188664
Electronic spatial extent (au): <R**2>= 50.1414
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.8754 Y= 1.9327 Z= 0.0000 Tot= 2.1217
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -11.1465 YY= -11.2112 ZZ= -10.7590
XY= -0.9619 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1076 YY= -0.1723 ZZ= 0.2799
XY= -0.9619 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -1.1125 YYY= -1.7396 ZZZ= 0.0000 XYY= -1.5288
XXY= -0.4635 XXZ= 0.0000 XZZ= -0.1183 YZZ= -0.7225
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -13.6203 YYYY= -37.7737 ZZZZ= -8.8837 XXXY= 1.0907
XXXZ= 0.0000 YYYX= 0.3355 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -8.1657 XXZZ= -3.8863 YYZZ= -7.7238
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.6976
N-N= 2.648830242808D+01 E-N=-3.200885250085D+02 KE= 1.131060699424D+02
Symmetry A' KE= 1.094061927242D+02
Symmetry A" KE= 3.699877218225D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -20.616591 29.203545
2 O -11.361128 16.036120
3 O -1.458012 2.786709
4 O -0.851293 1.830194
5 O -0.703531 1.986848
6 O -0.639706 1.849939
7 O -0.574613 2.009614
8 O -0.374632 1.700132
9 V 0.128658 1.468463
10 V 0.203414 0.698988
11 V 0.363331 0.992642
12 V 0.630823 1.737816
13 V 0.665532 2.065216
14 V 0.694782 1.762526
15 V 0.877676 2.142792
16 V 0.953491 3.182460
17 V 1.080059 2.435149
18 V 1.201961 1.950972
19 V 1.245530 3.184610
20 V 1.268474 3.357486
21 V 1.324542 2.067558
22 V 1.474125 2.352267
23 V 1.738801 2.737074
24 V 1.834109 2.990351
25 V 1.941796 2.545781
26 V 1.961972 3.867538
27 V 2.428609 4.586401
28 V 2.586066 4.161207
29 V 2.986004 4.211269
30 V 3.033475 4.328210
31 V 3.422002 4.729417
32 V 3.556123 4.837868
33 V 3.844883 5.709290
Total kinetic energy from orbitals= 1.148062021824D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.38165 429.04211 153.09289 143.11304
2 O(17) 0.02372 -14.37931 -5.13090 -4.79642
3 H(1) 0.05168 231.02005 82.43370 77.05999
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.473122 -0.113961 -0.359161
2 Atom 0.807861 -0.326839 -0.481022
3 Atom 0.027086 0.007677 -0.034763
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.430570 0.000000 0.000000
2 Atom 0.349791 0.000000 0.000000
3 Atom -0.033137 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.3592 -48.196 -17.198 -16.076 0.0000 0.0000 1.0000
1 C(13) Bbb -0.3415 -45.830 -16.353 -15.287 -0.4673 0.8841 0.0000
Bcc 0.7007 94.026 33.551 31.364 0.8841 0.4673 0.0000
Baa -0.4810 34.806 12.420 11.610 0.0000 0.0000 1.0000
2 O(17) Bbb -0.4260 30.825 10.999 10.282 -0.2727 0.9621 0.0000
Bcc 0.9070 -65.632 -23.419 -21.892 0.9621 0.2727 0.0000
Baa -0.0348 -18.548 -6.618 -6.187 0.0000 0.0000 1.0000
3 H(1) Bbb -0.0171 -9.149 -3.265 -3.052 0.5996 0.8003 0.0000
Bcc 0.0519 27.697 9.883 9.239 0.8003 -0.5996 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:59:28 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H1O1(2)\LOOS\25-Mar-20
19\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\O,1,1.17621067\
H,1,1.12859543,2,124.03532275\\Version=ES64L-G09RevD.01\State=2-A'\HF=
-113.2535259\MP2=-113.5555146\MP3=-113.5559381\PUHF=-113.2535259\PMP2-
0=-113.5555146\MP4SDQ=-113.5665396\CCSD=-113.5653078\CCSD(T)=-113.5759
512\RMSD=8.970e-09\PG=CS [SG(C1H1O1)]\\@
I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN
THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT.
I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS.
-- ALBERT EINSTEIN
Job cpu time: 0 days 0 hours 0 minutes 9.9 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:59:28 2019.
Reference in New Issue Copy Permalink