1859 lines
110 KiB
Plaintext
1859 lines
110 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
|
||
|
Input=CH2_3B1.inp
|
||
|
Output=CH2_3B1.out
|
||
|
Initial command:
|
||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-6989.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
|
||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6990.
|
||
|
|
||
|
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
|
||
|
5-Apr-2019
|
||
|
******************************************
|
||
|
-----------------------------------------------------------------
|
||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
|
||
|
-----------------------------------------------------------------
|
||
|
1/38=1/1;
|
||
|
2/12=2,17=6,18=5,40=1/2;
|
||
|
3/5=16,7=10,11=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=3/1,4;
|
||
|
9/5=7,14=2/13;
|
||
|
6/7=3/1;
|
||
|
99/5=1,9=1/99;
|
||
|
Leave Link 1 at Fri Apr 5 14:54:12 2019, MaxMem= 0 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||
|
--
|
||
|
G2
|
||
|
--
|
||
|
Symbolic Z-matrix:
|
||
|
Charge = 0 Multiplicity = 3
|
||
|
C
|
||
|
H 1 RCH
|
||
|
H 1 RCH 2 HCH
|
||
|
Variables:
|
||
|
RCH 1.08097
|
||
|
HCH 133.83742
|
||
|
|
||
|
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 1 1
|
||
|
AtmWgt= 12.0000000 1.0078250 1.0078250
|
||
|
NucSpn= 0 1 1
|
||
|
AtZEff= 0.0000000 0.0000000 0.0000000
|
||
|
NQMom= 0.0000000 0.0000000 0.0000000
|
||
|
NMagM= 0.0000000 2.7928460 2.7928460
|
||
|
AtZNuc= 6.0000000 1.0000000 1.0000000
|
||
|
Leave Link 101 at Fri Apr 5 14:54:12 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 1 0 0.000000 0.000000 1.080973
|
||
|
3 1 0 0.779715 0.000000 -0.748698
|
||
|
---------------------------------------------------------------------
|
||
|
Distance matrix (angstroms):
|
||
|
1 2 3
|
||
|
1 C 0.000000
|
||
|
2 H 1.080973 0.000000
|
||
|
3 H 1.080973 1.988882 0.000000
|
||
|
Stoichiometry CH2(3)
|
||
|
Framework group C2V[C2(C),SGV(H2)]
|
||
|
Deg. of freedom 2
|
||
|
Full point group C2V NOp 4
|
||
|
Largest Abelian subgroup C2V NOp 4
|
||
|
Largest concise Abelian subgroup C2 NOp 2
|
||
|
Standard orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 6 0 0.000000 0.000000 0.105945
|
||
|
2 1 0 0.000000 0.994441 -0.317836
|
||
|
3 1 0 0.000000 -0.994441 -0.317836
|
||
|
---------------------------------------------------------------------
|
||
|
Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121
|
||
|
Leave Link 202 at Fri Apr 5 14:54:12 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||
|
Standard basis: Aug-CC-pVDZ (5D, 7F)
|
||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||
|
Ernie: 2 primitive shells out of 39 were deleted.
|
||
|
AO basis set (Overlap normalization):
|
||
|
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.6665000000D+04 0.6935163173D-03
|
||
|
0.1000000000D+04 0.5341502433D-02
|
||
|
0.2280000000D+03 0.2713667141D-01
|
||
|
0.6471000000D+02 0.1019923853D+00
|
||
|
0.2106000000D+02 0.2755086365D+00
|
||
|
0.7495000000D+01 0.4510864331D+00
|
||
|
0.2797000000D+01 0.2875657448D+00
|
||
|
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.6665000000D+04 0.7733547404D-05
|
||
|
0.2280000000D+03 0.2780721367D-03
|
||
|
0.6471000000D+02 -0.2578756542D-02
|
||
|
0.2106000000D+02 -0.8950876838D-02
|
||
|
0.7495000000D+01 -0.1060588547D+00
|
||
|
0.2797000000D+01 -0.1315176856D+00
|
||
|
0.5215000000D+00 0.1099486598D+01
|
||
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.1596000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.4690000000D-01 0.1000000000D+01
|
||
|
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.9439000000D+01 0.5697925159D-01
|
||
|
0.2002000000D+01 0.3132072115D+00
|
||
|
0.5456000000D+00 0.7603767417D+00
|
||
|
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.1517000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.4041000000D-01 0.1000000000D+01
|
||
|
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.5500000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.1510000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 10 S 3 bf 24 - 24 0.000000000000 1.879221228374 -0.600622872038
|
||
|
0.1301000000D+02 0.3349872639D-01
|
||
|
0.1962000000D+01 0.2348008012D+00
|
||
|
0.4446000000D+00 0.8136829579D+00
|
||
|
Atom H2 Shell 11 S 1 bf 25 - 25 0.000000000000 1.879221228374 -0.600622872038
|
||
|
0.1220000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 12 S 1 bf 26 - 26 0.000000000000 1.879221228374 -0.600622872038
|
||
|
0.2974000000D-01 0.1000000000D+01
|
||
|
Atom H2 Shell 13 P 1 bf 27 - 29 0.000000000000 1.879221228374 -0.600622872038
|
||
|
0.7270000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 14 P 1 bf 30 - 32 0.000000000000 1.879221228374 -0.600622872038
|
||
|
0.1410000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 15 S 3 bf 33 - 33 0.000000000000 -1.879221228374 -0.600622872038
|
||
|
0.1301000000D+02 0.3349872639D-01
|
||
|
0.1962000000D+01 0.2348008012D+00
|
||
|
0.4446000000D+00 0.8136829579D+00
|
||
|
Atom H3 Shell 16 S 1 bf 34 - 34 0.000000000000 -1.879221228374 -0.600622872038
|
||
|
0.1220000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 17 S 1 bf 35 - 35 0.000000000000 -1.879221228374 -0.600622872038
|
||
|
0.2974000000D-01 0.1000000000D+01
|
||
|
Atom H3 Shell 18 P 1 bf 36 - 38 0.000000000000 -1.879221228374 -0.600622872038
|
||
|
0.7270000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 19 P 1 bf 39 - 41 0.000000000000 -1.879221228374 -0.600622872038
|
||
|
0.1410000000D+00 0.1000000000D+01
|
||
|
There are 20 symmetry adapted cartesian basis functions of A1 symmetry.
|
||
|
There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
|
||
|
There are 7 symmetry adapted cartesian basis functions of B1 symmetry.
|
||
|
There are 12 symmetry adapted cartesian basis functions of B2 symmetry.
|
||
|
There are 18 symmetry adapted basis functions of A1 symmetry.
|
||
|
There are 4 symmetry adapted basis functions of A2 symmetry.
|
||
|
There are 7 symmetry adapted basis functions of B1 symmetry.
|
||
|
There are 12 symmetry adapted basis functions of B2 symmetry.
|
||
|
41 basis functions, 65 primitive gaussians, 43 cartesian basis functions
|
||
|
5 alpha electrons 3 beta electrons
|
||
|
nuclear repulsion energy 6.1405196942 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Fri Apr 5 14:54:12 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.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 41 RedAO= T EigKep= 1.04D-03 NBF= 18 4 7 12
|
||
|
NBsUse= 41 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 7 12
|
||
|
Leave Link 302 at Fri Apr 5 14:54:12 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Fri Apr 5 14:54:12 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 2.97D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -38.8712168354379
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
||
|
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1)
|
||
|
(B1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1)
|
||
|
(A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1)
|
||
|
(A1) (B2) (A2) (A1) (B2) (A1)
|
||
|
The electronic state of the initial guess is 3-B1.
|
||
|
Leave Link 401 at Fri Apr 5 14:54:12 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=1235537.
|
||
|
IVT= 24789 IEndB= 24789 NGot= 33554432 MDV= 33329397
|
||
|
LenX= 33329397 LenY= 33327107
|
||
|
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= 861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -38.8985937515604
|
||
|
DIIS: error= 2.34D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -38.8985937515604 IErMin= 1 ErrMin= 2.34D-02
|
||
|
ErrMax= 2.34D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 3.04D-02
|
||
|
IDIUse=3 WtCom= 7.66D-01 WtEn= 2.34D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.128 Goal= None Shift= 0.000
|
||
|
GapD= 0.128 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=9.74D-03 MaxDP=8.82D-02 OVMax= 8.29D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -38.9091592799161 Delta-E= -0.010565528356 Rises=F Damp=T
|
||
|
DIIS: error= 1.15D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -38.9091592799161 IErMin= 2 ErrMin= 1.15D-02
|
||
|
ErrMax= 1.15D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.47D-03 BMatP= 3.04D-02
|
||
|
IDIUse=3 WtCom= 8.85D-01 WtEn= 1.15D-01
|
||
|
Coeff-Com: -0.495D+00 0.149D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.438D+00 0.144D+01
|
||
|
Gap= 0.120 Goal= None Shift= 0.000
|
||
|
RMSDP=5.83D-03 MaxDP=6.72D-02 DE=-1.06D-02 OVMax= 1.26D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -38.9191494295049 Delta-E= -0.009990149589 Rises=F Damp=F
|
||
|
DIIS: error= 1.09D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -38.9191494295049 IErMin= 3 ErrMin= 1.09D-02
|
||
|
ErrMax= 1.09D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-03 BMatP= 6.47D-03
|
||
|
IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01
|
||
|
Coeff-Com: -0.323D+00 0.605D+00 0.718D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.287D+00 0.539D+00 0.748D+00
|
||
|
Gap= 0.111 Goal= None Shift= 0.000
|
||
|
RMSDP=3.29D-03 MaxDP=6.12D-02 DE=-9.99D-03 OVMax= 7.89D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -38.9224653919592 Delta-E= -0.003315962454 Rises=F Damp=F
|
||
|
DIIS: error= 2.17D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -38.9224653919592 IErMin= 4 ErrMin= 2.17D-03
|
||
|
ErrMax= 2.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-04 BMatP= 1.62D-03
|
||
|
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.17D-02
|
||
|
Coeff-Com: -0.103D+00 0.154D+00 0.268D+00 0.681D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.774D-01 0.923D+00
|
||
|
Coeff: -0.101D+00 0.151D+00 0.263D+00 0.687D+00
|
||
|
Gap= 0.113 Goal= None Shift= 0.000
|
||
|
RMSDP=2.07D-03 MaxDP=4.25D-02 DE=-3.32D-03 OVMax= 3.23D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -38.9227668424647 Delta-E= -0.000301450506 Rises=F Damp=F
|
||
|
DIIS: error= 1.04D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -38.9227668424647 IErMin= 5 ErrMin= 1.04D-03
|
||
|
ErrMax= 1.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-05 BMatP= 1.59D-04
|
||
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.04D-02
|
||
|
Coeff-Com: -0.134D-01 0.107D-01-0.691D-02 0.202D+00 0.808D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.200D+00 0.800D+00
|
||
|
Coeff: -0.132D-01 0.106D-01-0.683D-02 0.202D+00 0.807D+00
|
||
|
Gap= 0.112 Goal= None Shift= 0.000
|
||
|
RMSDP=2.16D-03 MaxDP=4.33D-02 DE=-3.01D-04 OVMax= 2.29D-02
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -38.9228311794431 Delta-E= -0.000064336978 Rises=F Damp=F
|
||
|
DIIS: error= 7.08D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -38.9228311794431 IErMin= 6 ErrMin= 7.08D-04
|
||
|
ErrMax= 7.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 3.61D-05
|
||
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.08D-03
|
||
|
Coeff-Com: 0.165D-01-0.276D-01-0.817D-01-0.155D+00 0.488D+00 0.760D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.357D+00 0.643D+00
|
||
|
Coeff: 0.164D-01-0.274D-01-0.811D-01-0.154D+00 0.487D+00 0.759D+00
|
||
|
Gap= 0.112 Goal= None Shift= 0.000
|
||
|
RMSDP=1.34D-03 MaxDP=2.72D-02 DE=-6.43D-05 OVMax= 1.12D-02
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -38.9228814148805 Delta-E= -0.000050235437 Rises=F Damp=F
|
||
|
DIIS: error= 1.98D-04 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -38.9228814148805 IErMin= 7 ErrMin= 1.98D-04
|
||
|
ErrMax= 1.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-07 BMatP= 1.84D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.98D-03
|
||
|
Coeff-Com: 0.798D-02-0.138D-01-0.168D-01-0.512D-01 0.658D-01 0.213D+00
|
||
|
Coeff-Com: 0.795D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.639D-01
|
||
|
Coeff-En: 0.936D+00
|
||
|
Coeff: 0.796D-02-0.138D-01-0.167D-01-0.511D-01 0.657D-01 0.213D+00
|
||
|
Coeff: 0.795D+00
|
||
|
Gap= 0.112 Goal= None Shift= 0.000
|
||
|
RMSDP=3.03D-04 MaxDP=5.90D-03 DE=-5.02D-05 OVMax= 2.01D-03
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -38.9228829696105 Delta-E= -0.000001554730 Rises=F Damp=F
|
||
|
DIIS: error= 8.42D-05 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -38.9228829696105 IErMin= 8 ErrMin= 8.42D-05
|
||
|
ErrMax= 8.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-08 BMatP= 8.33D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.138D-02-0.307D-02 0.653D-02 0.991D-02-0.307D-01-0.287D-01
|
||
|
Coeff-Com: 0.172D+00 0.873D+00
|
||
|
Coeff: 0.138D-02-0.307D-02 0.653D-02 0.991D-02-0.307D-01-0.287D-01
|
||
|
Coeff: 0.172D+00 0.873D+00
|
||
|
Gap= 0.112 Goal= None Shift= 0.000
|
||
|
RMSDP=6.05D-05 MaxDP=1.10D-03 DE=-1.55D-06 OVMax= 5.84D-04
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -38.9228831746514 Delta-E= -0.000000205041 Rises=F Damp=F
|
||
|
DIIS: error= 1.55D-05 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -38.9228831746514 IErMin= 9 ErrMin= 1.55D-05
|
||
|
ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-09 BMatP= 9.98D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.312D-03-0.817D-03 0.154D-02 0.496D-02-0.336D-02-0.155D-01
|
||
|
Coeff-Com: -0.342D-01 0.165D+00 0.882D+00
|
||
|
Coeff: 0.312D-03-0.817D-03 0.154D-02 0.496D-02-0.336D-02-0.155D-01
|
||
|
Coeff: -0.342D-01 0.165D+00 0.882D+00
|
||
|
Gap= 0.112 Goal= None Shift= 0.000
|
||
|
RMSDP=8.21D-06 MaxDP=1.37D-04 DE=-2.05D-07 OVMax= 1.46D-04
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -38.9228831900077 Delta-E= -0.000000015356 Rises=F Damp=F
|
||
|
DIIS: error= 6.40D-06 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -38.9228831900077 IErMin=10 ErrMin= 6.40D-06
|
||
|
ErrMax= 6.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-10 BMatP= 7.62D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.223D-03-0.405D-03-0.999D-03-0.652D-03 0.389D-02 0.194D-02
|
||
|
Coeff-Com: -0.170D-01-0.708D-01-0.102D-03 0.108D+01
|
||
|
Coeff: 0.223D-03-0.405D-03-0.999D-03-0.652D-03 0.389D-02 0.194D-02
|
||
|
Coeff: -0.170D-01-0.708D-01-0.102D-03 0.108D+01
|
||
|
Gap= 0.112 Goal= None Shift= 0.000
|
||
|
RMSDP=2.16D-06 MaxDP=2.97D-05 DE=-1.54D-08 OVMax= 3.15D-05
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -38.9228831913399 Delta-E= -0.000000001332 Rises=F Damp=F
|
||
|
DIIS: error= 1.51D-06 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -38.9228831913399 IErMin=11 ErrMin= 1.51D-06
|
||
|
ErrMax= 1.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-11 BMatP= 6.35D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.743D-04-0.135D-03-0.199D-03-0.138D-04 0.789D-03 0.681D-03
|
||
|
Coeff-Com: -0.242D-03-0.149D-01-0.622D-01 0.154D+00 0.922D+00
|
||
|
Coeff: 0.743D-04-0.135D-03-0.199D-03-0.138D-04 0.789D-03 0.681D-03
|
||
|
Coeff: -0.242D-03-0.149D-01-0.622D-01 0.154D+00 0.922D+00
|
||
|
Gap= 0.112 Goal= None Shift= 0.000
|
||
|
RMSDP=1.36D-06 MaxDP=2.65D-05 DE=-1.33D-09 OVMax= 1.15D-05
|
||
|
|
||
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
E= -38.9228831914381 Delta-E= -0.000000000098 Rises=F Damp=F
|
||
|
DIIS: error= 6.03D-07 at cycle 12 NSaved= 12.
|
||
|
NSaved=12 IEnMin=12 EnMin= -38.9228831914381 IErMin=12 ErrMin= 6.03D-07
|
||
|
ErrMax= 6.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-12 BMatP= 6.71D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.123D-04-0.256D-04 0.371D-04 0.986D-04-0.122D-05 0.387D-04
|
||
|
Coeff-Com: 0.168D-02 0.270D-02-0.199D-01-0.534D-01 0.188D+00 0.881D+00
|
||
|
Coeff: 0.123D-04-0.256D-04 0.371D-04 0.986D-04-0.122D-05 0.387D-04
|
||
|
Coeff: 0.168D-02 0.270D-02-0.199D-01-0.534D-01 0.188D+00 0.881D+00
|
||
|
Gap= 0.112 Goal= None Shift= 0.000
|
||
|
RMSDP=3.82D-07 MaxDP=6.21D-06 DE=-9.81D-11 OVMax= 3.85D-06
|
||
|
|
||
|
Cycle 13 Pass 1 IDiag 1:
|
||
|
E= -38.9228831914510 Delta-E= -0.000000000013 Rises=F Damp=F
|
||
|
DIIS: error= 1.43D-07 at cycle 13 NSaved= 13.
|
||
|
NSaved=13 IEnMin=13 EnMin= -38.9228831914510 IErMin=13 ErrMin= 1.43D-07
|
||
|
ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-13 BMatP= 6.89D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.155D-05-0.372D-05 0.778D-05 0.631D-05-0.701D-05 0.330D-05
|
||
|
Coeff-Com: 0.105D-03 0.821D-03 0.200D-02-0.870D-02-0.514D-01 0.291D-01
|
||
|
Coeff-Com: 0.103D+01
|
||
|
Coeff: 0.155D-05-0.372D-05 0.778D-05 0.631D-05-0.701D-05 0.330D-05
|
||
|
Coeff: 0.105D-03 0.821D-03 0.200D-02-0.870D-02-0.514D-01 0.291D-01
|
||
|
Coeff: 0.103D+01
|
||
|
Gap= 0.112 Goal= None Shift= 0.000
|
||
|
RMSDP=7.84D-08 MaxDP=1.35D-06 DE=-1.29D-11 OVMax= 6.39D-07
|
||
|
|
||
|
Cycle 14 Pass 1 IDiag 1:
|
||
|
E= -38.9228831914515 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 1.85D-08 at cycle 14 NSaved= 14.
|
||
|
NSaved=14 IEnMin=14 EnMin= -38.9228831914515 IErMin=14 ErrMin= 1.85D-08
|
||
|
ErrMax= 1.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-15 BMatP= 2.70D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.465D-06-0.663D-06-0.621D-05-0.826D-05 0.983D-05 0.906D-05
|
||
|
Coeff-Com: -0.101D-03-0.425D-03 0.636D-03 0.469D-02-0.439D-02-0.556D-01
|
||
|
Coeff-Com: -0.104D+00 0.116D+01
|
||
|
Coeff: 0.465D-06-0.663D-06-0.621D-05-0.826D-05 0.983D-05 0.906D-05
|
||
|
Coeff: -0.101D-03-0.425D-03 0.636D-03 0.469D-02-0.439D-02-0.556D-01
|
||
|
Coeff: -0.104D+00 0.116D+01
|
||
|
Gap= 0.112 Goal= None Shift= 0.000
|
||
|
RMSDP=7.20D-09 MaxDP=1.25D-07 DE=-5.47D-13 OVMax= 1.08D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -38.9228831915 A.U. after 14 cycles
|
||
|
NFock= 14 Conv=0.72D-08 -V/T= 2.0012
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.887628213514D+01 PE=-1.027200207697D+02 EE= 1.878033574885D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
Leave Link 502 at Fri Apr 5 14:54:13 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= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
Range of M.O.s used for correlation: 1 41
|
||
|
NBasis= 41 NAE= 5 NBE= 3 NFC= 0 NFV= 0
|
||
|
NROrb= 41 NOA= 5 NOB= 3 NVA= 36 NVB= 38
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.10979388D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.10033169D+02
|
||
|
|
||
|
Singles contribution to E2= -0.2855298004D-02
|
||
|
Leave Link 801 at Fri Apr 5 14:54:13 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 5 LenV= 33354091
|
||
|
LASXX= 40559 LTotXX= 40559 LenRXX= 85709
|
||
|
LTotAB= 45150 MaxLAS= 141655 LenRXY= 0
|
||
|
NonZer= 126268 LenScr= 720896 LnRSAI= 141655
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1669156
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 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.
|
||
|
ModeAB= 4 MOrb= 3 LenV= 33354091
|
||
|
LASXX= 25936 LTotXX= 25936 LenRXX= 47997
|
||
|
LTotAB= 22061 MaxLAS= 84993 LenRXY= 0
|
||
|
NonZer= 73933 LenScr= 720896 LnRSAI= 84993
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1574782
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.7868382090D-02 E2= -0.2071285287D-01
|
||
|
alpha-beta T2 = 0.2654825167D-01 E2= -0.7841242357D-01
|
||
|
beta-beta T2 = 0.7203861008D-03 E2= -0.2153332127D-02
|
||
|
ANorm= 0.1018404057D+01
|
||
|
E2 = -0.1041339066D+00 EUMP2 = -0.39027017098021D+02
|
||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
E(PUHF)= -0.38922883191D+02 E(PMP2)= -0.39027017098D+02
|
||
|
Leave Link 804 at Fri Apr 5 14:54:14 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
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=1195296.
|
||
|
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= 861 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= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
MP4(R+Q)= 0.19328684D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.4757006D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1023752418
|
||
|
E3= -0.17525721D-01 EROMP3= -0.39044542819D+02
|
||
|
E4(SDQ)= -0.26252132D-02 ROMP4(SDQ)= -0.39047168032D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.10234243 E(Corr)= -39.025225623
|
||
|
NORM(A)= 0.10176647D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 1.3397833D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1048312161
|
||
|
DE(Corr)= -0.11957801 E(CORR)= -39.042461199 Delta=-1.72D-02
|
||
|
NORM(A)= 0.10185944D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 1.2015810D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1135372881
|
||
|
DE(Corr)= -0.12010247 E(CORR)= -39.042985658 Delta=-5.24D-04
|
||
|
NORM(A)= 0.10224793D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 6.8860953D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1347169606
|
||
|
DE(Corr)= -0.12219538 E(CORR)= -39.045078574 Delta=-2.09D-03
|
||
|
NORM(A)= 0.10351680D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 5.8325215D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1274089712
|
||
|
DE(Corr)= -0.12723647 E(CORR)= -39.050119666 Delta=-5.04D-03
|
||
|
NORM(A)= 0.10304267D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 1.4264063D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1249941424
|
||
|
DE(Corr)= -0.12555533 E(CORR)= -39.048438520 Delta= 1.68D-03
|
||
|
NORM(A)= 0.10289735D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 4.2229487D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1250201306
|
||
|
DE(Corr)= -0.12500148 E(CORR)= -39.047884670 Delta= 5.54D-04
|
||
|
NORM(A)= 0.10289962D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 1.6260397D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1250038875
|
||
|
DE(Corr)= -0.12500898 E(CORR)= -39.047892168 Delta=-7.50D-06
|
||
|
NORM(A)= 0.10289834D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 5.2468254D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1250046613
|
||
|
DE(Corr)= -0.12500443 E(CORR)= -39.047887617 Delta= 4.55D-06
|
||
|
NORM(A)= 0.10289836D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 1.7899689D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1250045893
|
||
|
DE(Corr)= -0.12500457 E(CORR)= -39.047887766 Delta=-1.50D-07
|
||
|
NORM(A)= 0.10289836D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
||
|
NAB= 15 NAA= 10 NBB= 3.
|
||
|
Norm of the A-vectors is 6.5466639D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1250046470
|
||
|
DE(Corr)= -0.12500459 E(CORR)= -39.047887779 Delta=-1.23D-08
|
||
|
NORM(A)= 0.10289837D+01
|
||
|
CI/CC converged in 11 iterations to DelEn=-1.23D-08 Conv= 1.00D-07 ErrA1= 6.55D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 2.71D-02
|
||
|
Time for triples= 33.11 seconds.
|
||
|
T4(CCSD)= -0.23672054D-02
|
||
|
T5(CCSD)= 0.29306077D-04
|
||
|
CCSD(T)= -0.39050225678D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 14:55:31 2019, MaxMem= 33554432 cpu: 35.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
||
|
Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1)
|
||
|
(B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1)
|
||
|
(B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (A1)
|
||
|
(B1) (B2) (A2) (A1) (B2) (A1)
|
||
|
The electronic state is 3-B1.
|
||
|
Alpha occ. eigenvalues -- -11.27314 -0.94246 -0.62511 -0.44784 -0.40170
|
||
|
Alpha virt. eigenvalues -- 0.03799 0.05617 0.11148 0.11597 0.15978
|
||
|
Alpha virt. eigenvalues -- 0.17339 0.24411 0.29877 0.34490 0.39374
|
||
|
Alpha virt. eigenvalues -- 0.40772 0.46020 0.48986 0.51546 0.51768
|
||
|
Alpha virt. eigenvalues -- 0.54054 0.60700 0.63645 0.64287 0.85500
|
||
|
Alpha virt. eigenvalues -- 0.85733 0.97226 1.08072 1.41592 1.51319
|
||
|
Alpha virt. eigenvalues -- 1.58579 1.61078 1.67784 1.76361 1.99464
|
||
|
Alpha virt. eigenvalues -- 2.00361 2.29986 2.31255 2.36741 2.82234
|
||
|
Alpha virt. eigenvalues -- 3.01861
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
||
|
Eigenvalues -- -11.27314 -0.94246 -0.62511 -0.44784 -0.40170
|
||
|
1 1 C 1S 0.99781 -0.18216 0.00000 -0.08200 0.00000
|
||
|
2 2S 0.01922 0.37714 0.00000 0.20803 0.00000
|
||
|
3 3S -0.02563 0.27487 0.00000 0.35104 0.00000
|
||
|
4 4S -0.00601 -0.03203 0.00000 0.04587 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.62318
|
||
|
6 5PY 0.00000 0.00000 0.43431 0.00000 0.00000
|
||
|
7 5PZ -0.00113 -0.11898 0.00000 0.56387 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.47669
|
||
|
9 6PY 0.00000 0.00000 0.04269 0.00000 0.00000
|
||
|
10 6PZ 0.00330 -0.05075 0.00000 0.40261 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.04886
|
||
|
12 7PY 0.00000 0.00000 -0.03475 0.00000 0.00000
|
||
|
13 7PZ 0.00076 -0.00495 0.00000 0.02893 0.00000
|
||
|
14 8D 0 -0.00045 -0.00342 0.00000 0.01519 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00689
|
||
|
16 8D-1 0.00000 0.00000 -0.02324 0.00000 0.00000
|
||
|
17 8D+2 -0.00089 -0.01010 0.00000 0.02162 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00093 0.01230 0.00000 -0.00873 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00131
|
||
|
21 9D-1 0.00000 0.00000 0.02770 0.00000 0.00000
|
||
|
22 9D+2 0.00202 0.01781 0.00000 0.00464 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00016 0.25681 0.33737 -0.11519 0.00000
|
||
|
25 2S 0.01210 0.06788 0.26858 -0.08775 0.00000
|
||
|
26 3S 0.00102 0.00967 0.03922 -0.00626 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.02129
|
||
|
28 4PY 0.00051 -0.02808 -0.01697 0.00719 0.00000
|
||
|
29 4PZ -0.00039 0.00939 0.01230 0.01480 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00177
|
||
|
31 5PY -0.00326 0.00082 -0.05145 -0.00227 0.00000
|
||
|
32 5PZ 0.00178 0.00970 0.01232 -0.01483 0.00000
|
||
|
33 3 H 1S 0.00016 0.25681 -0.33737 -0.11519 0.00000
|
||
|
34 2S 0.01210 0.06788 -0.26858 -0.08775 0.00000
|
||
|
35 3S 0.00102 0.00967 -0.03922 -0.00626 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.02129
|
||
|
37 4PY -0.00051 0.02808 -0.01697 -0.00719 0.00000
|
||
|
38 4PZ -0.00039 0.00939 -0.01230 0.01480 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00177
|
||
|
40 5PY 0.00326 -0.00082 -0.05145 0.00227 0.00000
|
||
|
41 5PZ 0.00178 0.00970 -0.01232 -0.01483 0.00000
|
||
|
6 7 8 9 10
|
||
|
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
||
|
Eigenvalues -- 0.03799 0.05617 0.11148 0.11597 0.15978
|
||
|
1 1 C 1S -0.03470 0.00000 0.01643 0.00000 0.00000
|
||
|
2 2S 0.04072 0.00000 0.00681 0.00000 0.00000
|
||
|
3 3S 0.86486 0.00000 -0.60197 0.00000 0.00000
|
||
|
4 4S 2.86371 0.00000 -0.99733 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 -0.15163 0.00000
|
||
|
6 5PY 0.00000 -0.06496 0.00000 0.00000 0.11610
|
||
|
7 5PZ -0.02106 0.00000 -0.12576 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 -0.26538 0.00000
|
||
|
9 6PY 0.00000 -0.36506 0.00000 0.00000 -1.68270
|
||
|
10 6PZ -0.25400 0.00000 -0.03272 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 1.23859 0.00000
|
||
|
12 7PY 0.00000 -1.82866 0.00000 0.00000 -4.67872
|
||
|
13 7PZ -0.37601 0.00000 1.38071 0.00000 0.00000
|
||
|
14 8D 0 -0.00024 0.00000 0.01057 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00822 0.00000
|
||
|
16 8D-1 0.00000 -0.00232 0.00000 0.00000 -0.01462
|
||
|
17 8D+2 0.00124 0.00000 -0.00011 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.02095 0.00000 -0.10511 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 -0.06298 0.00000
|
||
|
21 9D-1 0.00000 0.05804 0.00000 0.00000 0.38676
|
||
|
22 9D+2 -0.08971 0.00000 -0.00642 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00154 -0.01977 0.02722 0.00000 0.08754
|
||
|
25 2S -0.75228 0.54784 0.57850 0.00000 3.15156
|
||
|
26 3S -1.59311 4.09824 0.31883 0.00000 5.22588
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00969 0.00000
|
||
|
28 4PY -0.00645 0.00493 -0.00849 0.00000 -0.02054
|
||
|
29 4PZ 0.00077 -0.00672 0.01321 0.00000 -0.00036
|
||
|
30 5PX 0.00000 0.00000 0.00000 -0.15797 0.00000
|
||
|
31 5PY 0.20449 -0.13823 -0.15963 0.00000 -0.66368
|
||
|
32 5PZ -0.06109 0.09744 -0.14913 0.00000 0.24221
|
||
|
33 3 H 1S 0.00154 0.01977 0.02722 0.00000 -0.08754
|
||
|
34 2S -0.75228 -0.54784 0.57850 0.00000 -3.15156
|
||
|
35 3S -1.59311 -4.09824 0.31883 0.00000 -5.22588
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00969 0.00000
|
||
|
37 4PY 0.00645 0.00493 0.00849 0.00000 -0.02054
|
||
|
38 4PZ 0.00077 0.00672 0.01321 0.00000 0.00036
|
||
|
39 5PX 0.00000 0.00000 0.00000 -0.15797 0.00000
|
||
|
40 5PY -0.20449 -0.13823 0.15963 0.00000 -0.66368
|
||
|
41 5PZ -0.06109 -0.09744 -0.14913 0.00000 -0.24221
|
||
|
11 12 13 14 15
|
||
|
(A1)--V (A1)--V (B2)--V (A2)--V (A1)--V
|
||
|
Eigenvalues -- 0.17339 0.24411 0.29877 0.34490 0.39374
|
||
|
1 1 C 1S 0.03552 0.06733 0.00000 0.00000 -0.01997
|
||
|
2 2S -0.25681 -0.12403 0.00000 0.00000 0.01704
|
||
|
3 3S 2.22084 0.18110 0.00000 0.00000 0.66772
|
||
|
4 4S 7.31211 -0.69638 0.00000 0.00000 1.47800
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.26719 0.00000 0.00000
|
||
|
7 5PZ 0.02069 0.14372 0.00000 0.00000 -0.15056
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 -1.00098 0.00000 0.00000
|
||
|
10 6PZ -0.70158 -0.23243 0.00000 0.00000 -1.35410
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 -0.02042 0.00000 0.00000
|
||
|
13 7PZ -0.69971 -0.04832 0.00000 0.00000 -0.59760
|
||
|
14 8D 0 0.00860 -0.03331 0.00000 0.00000 -0.01912
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.01525 0.00000 0.00000
|
||
|
17 8D+2 0.01427 -0.04511 0.00000 0.00000 -0.04067
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.04985 0.00000
|
||
|
19 9D 0 -0.21379 0.29376 0.00000 0.00000 -0.07972
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.27287 0.00000 0.00000
|
||
|
22 9D+2 -0.42883 0.22505 0.00000 0.00000 0.44336
|
||
|
23 9D-2 0.00000 0.00000 0.00000 -0.37562 0.00000
|
||
|
24 2 H 1S -0.05340 0.14326 0.06119 0.00000 -0.00674
|
||
|
25 2S -2.85473 0.73712 1.53307 0.00000 -0.96294
|
||
|
26 3S -2.12107 -0.13476 -0.85409 0.00000 -0.31287
|
||
|
27 4PX 0.00000 0.00000 0.00000 -0.01555 0.00000
|
||
|
28 4PY 0.01490 0.00532 -0.01071 0.00000 0.01533
|
||
|
29 4PZ -0.00751 0.00425 0.00437 0.00000 -0.02590
|
||
|
30 5PX 0.00000 0.00000 0.00000 1.18525 0.00000
|
||
|
31 5PY 0.60616 0.74133 0.13652 0.00000 0.44878
|
||
|
32 5PZ -0.39834 0.30443 -0.55331 0.00000 1.01238
|
||
|
33 3 H 1S -0.05340 0.14326 -0.06119 0.00000 -0.00674
|
||
|
34 2S -2.85473 0.73712 -1.53307 0.00000 -0.96294
|
||
|
35 3S -2.12107 -0.13476 0.85409 0.00000 -0.31287
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.01555 0.00000
|
||
|
37 4PY -0.01490 -0.00532 -0.01071 0.00000 -0.01533
|
||
|
38 4PZ -0.00751 0.00425 -0.00437 0.00000 -0.02590
|
||
|
39 5PX 0.00000 0.00000 0.00000 -1.18525 0.00000
|
||
|
40 5PY -0.60616 -0.74133 0.13652 0.00000 -0.44878
|
||
|
41 5PZ -0.39834 0.30443 0.55331 0.00000 1.01238
|
||
|
16 17 18 19 20
|
||
|
(B1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
||
|
Eigenvalues -- 0.40772 0.46020 0.48986 0.51546 0.51768
|
||
|
1 1 C 1S 0.00000 0.00000 -0.04627 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.07650 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 2.61957 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 4.12917 0.00000 0.00000
|
||
|
5 5PX 0.09807 0.00000 0.00000 0.00000 -0.23274
|
||
|
6 5PY 0.00000 -0.14026 0.00000 0.03937 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.17575 0.00000 0.00000
|
||
|
8 6PX 0.91113 0.00000 0.00000 0.00000 -1.39810
|
||
|
9 6PY 0.00000 -3.61419 0.00000 -5.59762 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -1.36435 0.00000 0.00000
|
||
|
11 7PX 0.32667 0.00000 0.00000 0.00000 -0.59633
|
||
|
12 7PY 0.00000 -3.21932 0.00000 -1.68324 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.94600 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.04216 0.00000 0.00000
|
||
|
15 8D+1 -0.00684 0.00000 0.00000 0.00000 -0.04388
|
||
|
16 8D-1 0.00000 0.05562 0.00000 0.00321 0.00000
|
||
|
17 8D+2 0.00000 0.00000 -0.01345 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.58605 0.00000 0.00000
|
||
|
20 9D+1 0.48927 0.00000 0.00000 0.00000 1.15109
|
||
|
21 9D-1 0.00000 0.54815 0.00000 1.64229 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.98120 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 -0.03806 0.09766 -0.03761 0.00000
|
||
|
25 2S 0.00000 5.31535 -3.13935 9.06658 0.00000
|
||
|
26 3S 0.00000 2.81055 -0.83670 1.42419 0.00000
|
||
|
27 4PX 0.01972 0.00000 0.00000 0.00000 -0.02996
|
||
|
28 4PY 0.00000 -0.02845 0.00752 0.01179 0.00000
|
||
|
29 4PZ 0.00000 -0.00953 -0.01972 0.01693 0.00000
|
||
|
30 5PX -0.86693 0.00000 0.00000 0.00000 1.43642
|
||
|
31 5PY 0.00000 -0.58430 0.53823 -3.48614 0.00000
|
||
|
32 5PZ 0.00000 1.29711 0.55678 0.32464 0.00000
|
||
|
33 3 H 1S 0.00000 0.03806 0.09766 0.03761 0.00000
|
||
|
34 2S 0.00000 -5.31535 -3.13935 -9.06658 0.00000
|
||
|
35 3S 0.00000 -2.81055 -0.83670 -1.42419 0.00000
|
||
|
36 4PX 0.01972 0.00000 0.00000 0.00000 -0.02996
|
||
|
37 4PY 0.00000 -0.02845 -0.00752 0.01179 0.00000
|
||
|
38 4PZ 0.00000 0.00953 -0.01972 -0.01693 0.00000
|
||
|
39 5PX -0.86693 0.00000 0.00000 0.00000 1.43642
|
||
|
40 5PY 0.00000 -0.58430 -0.53823 -3.48614 0.00000
|
||
|
41 5PZ 0.00000 -1.29711 0.55678 -0.32464 0.00000
|
||
|
21 22 23 24 25
|
||
|
(A1)--V (A1)--V (B2)--V (A2)--V (A1)--V
|
||
|
Eigenvalues -- 0.54054 0.60700 0.63645 0.64287 0.85500
|
||
|
1 1 C 1S -0.12623 -0.08590 0.00000 0.00000 0.05580
|
||
|
2 2S -0.14017 0.05720 0.00000 0.00000 -0.45621
|
||
|
3 3S 9.13114 6.18254 0.00000 0.00000 -0.08134
|
||
|
4 4S 5.67081 1.07200 0.00000 0.00000 -1.77439
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.18712 0.00000 0.00000
|
||
|
7 5PZ 0.08463 -0.25522 0.00000 0.00000 -0.76135
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 -5.65995 0.00000 0.00000
|
||
|
10 6PZ -0.92117 -2.15360 0.00000 0.00000 2.16335
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 -0.74166 0.00000 0.00000
|
||
|
13 7PZ -0.30408 -0.36252 0.00000 0.00000 -0.05606
|
||
|
14 8D 0 0.01090 -0.01708 0.00000 0.00000 -0.06117
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.03522 0.00000 0.00000
|
||
|
17 8D+2 -0.04045 0.00833 0.00000 0.00000 -0.13515
|
||
|
18 8D-2 0.00000 0.00000 0.00000 -0.05557 0.00000
|
||
|
19 9D 0 -1.12644 1.39401 0.00000 0.00000 -0.15257
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 -1.30083 0.00000 0.00000
|
||
|
22 9D+2 -0.93925 1.17958 0.00000 0.00000 0.53535
|
||
|
23 9D-2 0.00000 0.00000 0.00000 2.66329 0.00000
|
||
|
24 2 H 1S 0.06383 -0.21850 0.09734 0.00000 0.48175
|
||
|
25 2S -6.48566 -2.57946 7.37712 0.00000 0.66653
|
||
|
26 3S -1.16327 -0.40551 0.85487 0.00000 0.42530
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.01628 0.00000
|
||
|
28 4PY 0.01616 -0.02797 0.00369 0.00000 0.04924
|
||
|
29 4PZ 0.00587 -0.00976 -0.01683 0.00000 -0.06656
|
||
|
30 5PX 0.00000 0.00000 0.00000 -2.07298 0.00000
|
||
|
31 5PY 1.72441 2.50718 -2.98342 0.00000 -0.18510
|
||
|
32 5PZ -1.75102 0.41232 2.51948 0.00000 -0.53161
|
||
|
33 3 H 1S 0.06383 -0.21850 -0.09734 0.00000 0.48175
|
||
|
34 2S -6.48566 -2.57946 -7.37712 0.00000 0.66653
|
||
|
35 3S -1.16327 -0.40551 -0.85487 0.00000 0.42530
|
||
|
36 4PX 0.00000 0.00000 0.00000 -0.01628 0.00000
|
||
|
37 4PY -0.01616 0.02797 0.00369 0.00000 -0.04924
|
||
|
38 4PZ 0.00587 -0.00976 0.01683 0.00000 -0.06656
|
||
|
39 5PX 0.00000 0.00000 0.00000 2.07298 0.00000
|
||
|
40 5PY -1.72441 -2.50718 -2.98342 0.00000 0.18510
|
||
|
41 5PZ -1.75102 0.41232 -2.51948 0.00000 -0.53161
|
||
|
26 27 28 29 30
|
||
|
(B1)--V (B2)--V (A1)--V (B2)--V (A2)--V
|
||
|
Eigenvalues -- 0.85733 0.97226 1.08072 1.41592 1.51319
|
||
|
1 1 C 1S 0.00000 0.00000 0.01559 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.45569 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 4.32456 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 1.05918 0.00000 0.00000
|
||
|
5 5PX -1.01067 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.87308 0.00000 0.45212 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.64516 0.00000 0.00000
|
||
|
8 6PX 2.38520 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 -5.12964 0.00000 -8.19604 0.00000
|
||
|
10 6PZ 0.00000 0.00000 -3.01539 0.00000 0.00000
|
||
|
11 7PX -0.21858 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 -0.66265 0.00000 -1.86869 0.00000
|
||
|
13 7PZ 0.00000 0.00000 -0.38676 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.08754 0.00000 0.00000
|
||
|
15 8D+1 -0.00997 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.29743 0.00000 -0.56362 0.00000
|
||
|
17 8D+2 0.00000 0.00000 -0.40773 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.75743
|
||
|
19 9D 0 0.00000 0.00000 1.48556 0.00000 0.00000
|
||
|
20 9D+1 -0.42579 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.22686 0.00000 2.26046 0.00000
|
||
|
22 9D+2 0.00000 0.00000 1.44498 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 1.03930
|
||
|
24 2 H 1S 0.00000 -0.28417 0.62212 0.95077 0.00000
|
||
|
25 2S 0.00000 5.85402 -2.49655 9.17369 0.00000
|
||
|
26 3S 0.00000 0.15841 -0.18850 1.42674 0.00000
|
||
|
27 4PX -0.07199 0.00000 0.00000 0.00000 -0.43642
|
||
|
28 4PY 0.00000 -0.23738 0.25769 -0.06116 0.00000
|
||
|
29 4PZ 0.00000 0.13210 -0.11256 -0.11875 0.00000
|
||
|
30 5PX -0.84483 0.00000 0.00000 0.00000 -0.32866
|
||
|
31 5PY 0.00000 -1.31932 1.69336 -2.33372 0.00000
|
||
|
32 5PZ 0.00000 1.11987 1.07881 0.73064 0.00000
|
||
|
33 3 H 1S 0.00000 0.28417 0.62212 -0.95077 0.00000
|
||
|
34 2S 0.00000 -5.85402 -2.49655 -9.17369 0.00000
|
||
|
35 3S 0.00000 -0.15841 -0.18850 -1.42674 0.00000
|
||
|
36 4PX -0.07199 0.00000 0.00000 0.00000 0.43642
|
||
|
37 4PY 0.00000 -0.23738 -0.25769 -0.06116 0.00000
|
||
|
38 4PZ 0.00000 -0.13210 -0.11256 0.11875 0.00000
|
||
|
39 5PX -0.84483 0.00000 0.00000 0.00000 0.32866
|
||
|
40 5PY 0.00000 -1.31932 -1.69336 -2.33372 0.00000
|
||
|
41 5PZ 0.00000 -1.11987 1.07881 -0.73064 0.00000
|
||
|
31 32 33 34 35
|
||
|
(B1)--V (A1)--V (A1)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 1.58579 1.61078 1.67784 1.76361 1.99464
|
||
|
1 1 C 1S 0.00000 -0.03710 -0.12953 0.00000 -0.15053
|
||
|
2 2S 0.00000 -0.51423 -1.78047 0.00000 -1.78421
|
||
|
3 3S 0.00000 2.25918 10.41801 0.00000 10.70668
|
||
|
4 4S 0.00000 1.37761 3.93007 0.00000 2.52288
|
||
|
5 5PX 0.10612 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.10631 0.00000
|
||
|
7 5PZ 0.00000 -0.00465 0.04297 0.00000 -0.16112
|
||
|
8 6PX 0.04230 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 -5.31973 0.00000
|
||
|
10 6PZ 0.00000 0.27117 -2.02459 0.00000 -1.93560
|
||
|
11 7PX -0.05530 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 -0.06372 0.00000
|
||
|
13 7PZ 0.00000 -0.12884 -0.51702 0.00000 -0.10607
|
||
|
14 8D 0 0.00000 0.91302 -0.34303 0.00000 0.39022
|
||
|
15 8D+1 0.97354 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.26589 0.00000
|
||
|
17 8D+2 0.00000 -0.00343 0.65193 0.00000 -0.52553
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -1.19369 -0.24689 0.00000 -0.38209
|
||
|
20 9D+1 -0.52890 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.74072 0.00000
|
||
|
22 9D+2 0.00000 -0.85350 -1.34621 0.00000 -0.49643
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 -0.12539 -0.27386 0.85706 -0.72901
|
||
|
25 2S 0.00000 -1.58559 -5.98772 5.72599 -5.16006
|
||
|
26 3S 0.00000 -0.22297 -0.70071 -0.12832 -0.45416
|
||
|
27 4PX -0.32472 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 -0.05900 0.19791 0.35305 0.22608
|
||
|
29 4PZ 0.00000 -0.34454 -0.13307 0.54536 0.52491
|
||
|
30 5PX 0.07913 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 -0.12511 1.43853 -2.09778 1.68231
|
||
|
32 5PZ 0.00000 -0.53170 -0.63848 0.39847 -0.96914
|
||
|
33 3 H 1S 0.00000 -0.12539 -0.27386 -0.85706 -0.72901
|
||
|
34 2S 0.00000 -1.58559 -5.98772 -5.72599 -5.16006
|
||
|
35 3S 0.00000 -0.22297 -0.70071 0.12832 -0.45416
|
||
|
36 4PX -0.32472 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY 0.00000 0.05900 -0.19791 0.35305 -0.22608
|
||
|
38 4PZ 0.00000 -0.34454 -0.13307 -0.54536 0.52491
|
||
|
39 5PX 0.07913 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.12511 -1.43853 -2.09778 -1.68231
|
||
|
41 5PZ 0.00000 -0.53170 -0.63848 -0.39847 -0.96914
|
||
|
36 37 38 39 40
|
||
|
(B1)--V (B2)--V (A2)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 2.00361 2.29986 2.31255 2.36741 2.82234
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.10499 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -1.72769 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 6.79302 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 1.85760 0.00000
|
||
|
5 5PX -0.31675 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.67090 0.00000 0.00000 1.35191
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.42330 0.00000
|
||
|
8 6PX 0.43115 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 -5.00966 0.00000 0.00000 2.77291
|
||
|
10 6PZ 0.00000 0.00000 0.00000 -1.20288 0.00000
|
||
|
11 7PX 0.24696 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 -0.72262 0.00000 0.00000 0.31131
|
||
|
13 7PZ 0.00000 0.00000 0.00000 -0.23589 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 -0.47250 0.00000
|
||
|
15 8D+1 0.69114 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.87097 0.00000 0.00000 -1.27917
|
||
|
17 8D+2 0.00000 0.00000 0.00000 -0.36072 0.00000
|
||
|
18 8D-2 0.00000 0.00000 1.16324 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 -0.17938 0.00000
|
||
|
20 9D+1 -0.36151 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.33795 0.00000 0.00000 -0.04524
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -0.53081 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -0.71723 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 0.64214 0.00000 -0.39263 -1.32112
|
||
|
25 2S 0.00000 5.27306 0.00000 -3.21912 -2.51937
|
||
|
26 3S 0.00000 0.64472 0.00000 -0.39388 -0.09339
|
||
|
27 4PX 0.79129 0.00000 -0.83550 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.19764 0.00000 -0.71983 1.13546
|
||
|
29 4PZ 0.00000 -0.67303 0.00000 -0.29458 -0.13182
|
||
|
30 5PX -0.58118 0.00000 0.68790 0.00000 0.00000
|
||
|
31 5PY 0.00000 -1.64515 0.00000 1.18759 0.41630
|
||
|
32 5PZ 0.00000 1.11267 0.00000 -0.39717 -0.50841
|
||
|
33 3 H 1S 0.00000 -0.64214 0.00000 -0.39263 1.32112
|
||
|
34 2S 0.00000 -5.27306 0.00000 -3.21912 2.51937
|
||
|
35 3S 0.00000 -0.64472 0.00000 -0.39388 0.09339
|
||
|
36 4PX 0.79129 0.00000 0.83550 0.00000 0.00000
|
||
|
37 4PY 0.00000 0.19764 0.00000 0.71983 1.13546
|
||
|
38 4PZ 0.00000 0.67303 0.00000 -0.29458 0.13182
|
||
|
39 5PX -0.58118 0.00000 -0.68790 0.00000 0.00000
|
||
|
40 5PY 0.00000 -1.64515 0.00000 -1.18759 0.41630
|
||
|
41 5PZ 0.00000 -1.11267 0.00000 -0.39717 0.50841
|
||
|
41
|
||
|
(A1)--V
|
||
|
Eigenvalues -- 3.01861
|
||
|
1 1 C 1S -0.10225
|
||
|
2 2S 0.53863
|
||
|
3 3S 5.61071
|
||
|
4 4S 0.94064
|
||
|
5 5PX 0.00000
|
||
|
6 5PY 0.00000
|
||
|
7 5PZ -0.55048
|
||
|
8 6PX 0.00000
|
||
|
9 6PY 0.00000
|
||
|
10 6PZ -1.51373
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000
|
||
|
13 7PZ -0.20511
|
||
|
14 8D 0 -0.81795
|
||
|
15 8D+1 0.00000
|
||
|
16 8D-1 0.00000
|
||
|
17 8D+2 -1.58461
|
||
|
18 8D-2 0.00000
|
||
|
19 9D 0 0.21467
|
||
|
20 9D+1 0.00000
|
||
|
21 9D-1 0.00000
|
||
|
22 9D+2 0.01637
|
||
|
23 9D-2 0.00000
|
||
|
24 2 H 1S -1.58247
|
||
|
25 2S -2.42935
|
||
|
26 3S -0.13670
|
||
|
27 4PX 0.00000
|
||
|
28 4PY 0.95372
|
||
|
29 4PZ -0.84628
|
||
|
30 5PX 0.00000
|
||
|
31 5PY 0.88036
|
||
|
32 5PZ 0.09131
|
||
|
33 3 H 1S -1.58247
|
||
|
34 2S -2.42935
|
||
|
35 3S -0.13670
|
||
|
36 4PX 0.00000
|
||
|
37 4PY -0.95372
|
||
|
38 4PZ -0.84628
|
||
|
39 5PX 0.00000
|
||
|
40 5PY -0.88036
|
||
|
41 5PZ 0.09131
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.03554
|
||
|
2 2S -0.06658 0.18588
|
||
|
3 3S -0.10443 0.17620 0.19944
|
||
|
4 4S -0.00392 -0.00265 0.00745 0.00317
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.38835
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.02569 0.07241 0.16527 0.02968 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.29706
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.02048 0.06468 0.12730 0.02007 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.03045
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.00071 0.00417 0.00878 0.00148 0.00000
|
||
|
14 8D 0 -0.00107 0.00186 0.00440 0.00081 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00429
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 -0.00082 0.00067 0.00484 0.00132 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00060 0.00284 0.00029 -0.00080 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00081
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.00161 0.00772 0.00647 -0.00037 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.03718 0.07289 0.03015 -0.01351 0.00000
|
||
|
25 2S 0.00690 0.00758 -0.01246 -0.00627 0.00000
|
||
|
26 3S -0.00023 0.00236 0.00043 -0.00060 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.01327
|
||
|
28 4PY 0.00504 -0.00908 -0.00521 0.00123 0.00000
|
||
|
29 4PZ -0.00331 0.00661 0.00779 0.00038 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00110
|
||
|
31 5PY -0.00321 -0.00023 -0.00049 -0.00011 0.00000
|
||
|
32 5PZ 0.00122 0.00061 -0.00258 -0.00100 0.00000
|
||
|
33 3 H 1S -0.03718 0.07289 0.03015 -0.01351 0.00000
|
||
|
34 2S 0.00690 0.00758 -0.01246 -0.00627 0.00000
|
||
|
35 3S -0.00023 0.00236 0.00043 -0.00060 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.01327
|
||
|
37 4PY -0.00504 0.00908 0.00521 -0.00123 0.00000
|
||
|
38 4PZ -0.00331 0.00661 0.00779 0.00038 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00110
|
||
|
40 5PY 0.00321 0.00023 0.00049 0.00011 0.00000
|
||
|
41 5PZ 0.00122 0.00061 -0.00258 -0.00100 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.18862
|
||
|
7 5PZ 0.00000 0.33210
|
||
|
8 6PX 0.00000 0.00000 0.22723
|
||
|
9 6PY 0.01854 0.00000 0.00000 0.00182
|
||
|
10 6PZ 0.00000 0.23305 0.00000 0.00000 0.16468
|
||
|
11 7PX 0.00000 0.00000 0.02329 0.00000 0.00000
|
||
|
12 7PY -0.01509 0.00000 0.00000 -0.00148 0.00000
|
||
|
13 7PZ 0.00000 0.01690 0.00000 0.00000 0.01190
|
||
|
14 8D 0 0.00000 0.00897 0.00000 0.00000 0.00629
|
||
|
15 8D+1 0.00000 0.00000 0.00328 0.00000 0.00000
|
||
|
16 8D-1 -0.01009 0.00000 0.00000 -0.00099 0.00000
|
||
|
17 8D+2 0.00000 0.01339 0.00000 0.00000 0.00921
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00639 0.00000 0.00000 -0.00414
|
||
|
20 9D+1 0.00000 0.00000 -0.00062 0.00000 0.00000
|
||
|
21 9D-1 0.01203 0.00000 0.00000 0.00118 0.00000
|
||
|
22 9D+2 0.00000 0.00049 0.00000 0.00000 0.00097
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.14652 -0.09551 0.00000 0.01440 -0.05941
|
||
|
25 2S 0.11664 -0.05757 0.00000 0.01147 -0.03873
|
||
|
26 3S 0.01704 -0.00468 0.00000 0.00167 -0.00301
|
||
|
27 4PX 0.00000 0.00000 0.01015 0.00000 0.00000
|
||
|
28 4PY -0.00737 0.00739 0.00000 -0.00072 0.00432
|
||
|
29 4PZ 0.00534 0.00723 0.00000 0.00053 0.00548
|
||
|
30 5PX 0.00000 0.00000 0.00084 0.00000 0.00000
|
||
|
31 5PY -0.02235 -0.00137 0.00000 -0.00220 -0.00096
|
||
|
32 5PZ 0.00535 -0.00952 0.00000 0.00053 -0.00646
|
||
|
33 3 H 1S -0.14652 -0.09551 0.00000 -0.01440 -0.05941
|
||
|
34 2S -0.11664 -0.05757 0.00000 -0.01147 -0.03873
|
||
|
35 3S -0.01704 -0.00468 0.00000 -0.00167 -0.00301
|
||
|
36 4PX 0.00000 0.00000 0.01015 0.00000 0.00000
|
||
|
37 4PY -0.00737 -0.00739 0.00000 -0.00072 -0.00432
|
||
|
38 4PZ -0.00534 0.00723 0.00000 -0.00053 0.00548
|
||
|
39 5PX 0.00000 0.00000 0.00084 0.00000 0.00000
|
||
|
40 5PY -0.02235 0.00137 0.00000 -0.00220 0.00096
|
||
|
41 5PZ -0.00535 -0.00952 0.00000 -0.00053 -0.00646
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00239
|
||
|
12 7PY 0.00000 0.00121
|
||
|
13 7PZ 0.00000 0.00000 0.00086
|
||
|
14 8D 0 0.00000 0.00000 0.00046 0.00024
|
||
|
15 8D+1 0.00034 0.00000 0.00000 0.00000 0.00005
|
||
|
16 8D-1 0.00000 0.00081 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00067 0.00036 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.00031 -0.00018 0.00000
|
||
|
20 9D+1 -0.00006 0.00000 0.00000 0.00000 -0.00001
|
||
|
21 9D-1 0.00000 -0.00096 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00005 0.00001 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 -0.01172 -0.00460 -0.00263 0.00000
|
||
|
25 2S 0.00000 -0.00933 -0.00287 -0.00157 0.00000
|
||
|
26 3S 0.00000 -0.00136 -0.00023 -0.00013 0.00000
|
||
|
27 4PX 0.00104 0.00000 0.00000 0.00000 0.00015
|
||
|
28 4PY 0.00000 0.00059 0.00035 0.00021 0.00000
|
||
|
29 4PZ 0.00000 -0.00043 0.00038 0.00019 0.00000
|
||
|
30 5PX 0.00009 0.00000 0.00000 0.00000 0.00001
|
||
|
31 5PY 0.00000 0.00179 -0.00007 -0.00004 0.00000
|
||
|
32 5PZ 0.00000 -0.00043 -0.00048 -0.00026 0.00000
|
||
|
33 3 H 1S 0.00000 0.01172 -0.00460 -0.00263 0.00000
|
||
|
34 2S 0.00000 0.00933 -0.00287 -0.00157 0.00000
|
||
|
35 3S 0.00000 0.00136 -0.00023 -0.00013 0.00000
|
||
|
36 4PX 0.00104 0.00000 0.00000 0.00000 0.00015
|
||
|
37 4PY 0.00000 0.00059 -0.00035 -0.00021 0.00000
|
||
|
38 4PZ 0.00000 0.00043 0.00038 0.00019 0.00000
|
||
|
39 5PX 0.00009 0.00000 0.00000 0.00000 0.00001
|
||
|
40 5PY 0.00000 0.00179 0.00007 0.00004 0.00000
|
||
|
41 5PZ 0.00000 0.00043 -0.00048 -0.00026 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00054
|
||
|
17 8D+2 0.00000 0.00057
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00031 0.00000 0.00023
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.00064 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.00008 0.00000 0.00018 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.00784 -0.00508 0.00000 0.00417 0.00000
|
||
|
25 2S -0.00624 -0.00259 0.00000 0.00161 0.00000
|
||
|
26 3S -0.00091 -0.00023 0.00000 0.00017 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
28 4PY 0.00039 0.00044 0.00000 -0.00041 0.00000
|
||
|
29 4PZ -0.00029 0.00023 0.00000 -0.00001 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00120 -0.00005 0.00000 0.00003 0.00000
|
||
|
32 5PZ -0.00029 -0.00042 0.00000 0.00025 0.00000
|
||
|
33 3 H 1S 0.00784 -0.00508 0.00000 0.00417 0.00000
|
||
|
34 2S 0.00624 -0.00259 0.00000 0.00161 0.00000
|
||
|
35 3S 0.00091 -0.00023 0.00000 0.00017 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
37 4PY 0.00039 -0.00044 0.00000 0.00041 0.00000
|
||
|
38 4PZ 0.00029 0.00023 0.00000 -0.00001 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00120 0.00005 0.00000 -0.00003 0.00000
|
||
|
41 5PZ 0.00029 -0.00042 0.00000 0.00025 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00077
|
||
|
22 9D+2 0.00000 0.00034
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00935 0.00404 0.00000 0.19304
|
||
|
25 2S 0.00744 0.00083 0.00000 0.11815 0.08459
|
||
|
26 3S 0.00109 0.00015 0.00000 0.01644 0.01175
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY -0.00047 -0.00047 0.00000 -0.01376 -0.00709
|
||
|
29 4PZ 0.00034 0.00024 0.00000 0.00486 0.00264
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY -0.00143 0.00000 0.00000 -0.01689 -0.01360
|
||
|
32 5PZ 0.00034 0.00011 0.00000 0.00836 0.00529
|
||
|
33 3 H 1S -0.00935 0.00404 0.00000 -0.03460 -0.06307
|
||
|
34 2S -0.00744 0.00083 0.00000 -0.06307 -0.05968
|
||
|
35 3S -0.00109 0.00015 0.00000 -0.01003 -0.00932
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY -0.00047 0.00047 0.00000 0.00231 -0.00203
|
||
|
38 4PZ -0.00034 0.00024 0.00000 -0.00344 -0.00397
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.00143 0.00000 0.00000 -0.01783 -0.01403
|
||
|
41 5PZ -0.00034 0.00011 0.00000 0.00004 -0.00133
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.00167
|
||
|
27 4PX 0.00000 0.00045
|
||
|
28 4PY -0.00098 0.00000 0.00113
|
||
|
29 4PZ 0.00048 0.00000 -0.00037 0.00046
|
||
|
30 5PX 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
31 5PY -0.00200 0.00000 0.00083 -0.00066 0.00000
|
||
|
32 5PZ 0.00067 0.00000 -0.00059 0.00002 0.00000
|
||
|
33 3 H 1S -0.01003 0.00000 -0.00231 -0.00344 0.00000
|
||
|
34 2S -0.00932 0.00000 0.00203 -0.00397 0.00000
|
||
|
35 3S -0.00140 0.00000 0.00035 -0.00048 0.00000
|
||
|
36 4PX 0.00000 0.00045 0.00000 0.00000 0.00004
|
||
|
37 4PY -0.00035 0.00000 -0.00055 -0.00005 0.00000
|
||
|
38 4PZ -0.00048 0.00000 0.00005 0.00016 0.00000
|
||
|
39 5PX 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.00204 0.00000 0.00091 -0.00061 0.00000
|
||
|
41 5PZ -0.00029 0.00000 -0.00017 -0.00028 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 5PY 0.00266
|
||
|
32 5PZ -0.00060 0.00047
|
||
|
33 3 H 1S 0.01783 0.00004 0.19304
|
||
|
34 2S 0.01403 -0.00133 0.11815 0.08459
|
||
|
35 3S 0.00204 -0.00029 0.01644 0.01175 0.00167
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY 0.00091 0.00017 0.01376 0.00709 0.00098
|
||
|
38 4PZ 0.00061 -0.00028 0.00486 0.00264 0.00048
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00263 -0.00067 0.01689 0.01360 0.00200
|
||
|
41 5PZ 0.00067 0.00017 0.00836 0.00529 0.00067
|
||
|
36 37 38 39 40
|
||
|
36 4PX 0.00045
|
||
|
37 4PY 0.00000 0.00113
|
||
|
38 4PZ 0.00000 0.00037 0.00046
|
||
|
39 5PX 0.00004 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00083 0.00066 0.00000 0.00266
|
||
|
41 5PZ 0.00000 0.00059 0.00002 0.00000 0.00060
|
||
|
41
|
||
|
41 5PZ 0.00047
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.02882
|
||
|
2 2S -0.04952 0.14260
|
||
|
3 3S -0.07564 0.10317 0.07621
|
||
|
4 4S -0.00016 -0.01220 -0.00865 0.00106
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.02055 -0.04489 -0.03268 0.00382 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.01253 -0.01908 -0.01403 0.00161 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00166 -0.00185 -0.00138 0.00015 0.00000
|
||
|
14 8D 0 0.00018 -0.00130 -0.00093 0.00011 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00096 -0.00383 -0.00275 0.00033 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00132 0.00466 0.00336 -0.00040 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.00123 0.00676 0.00484 -0.00058 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.04662 0.09686 0.07058 -0.00823 0.00000
|
||
|
25 2S -0.00030 0.02583 0.01835 -0.00225 0.00000
|
||
|
26 3S -0.00074 0.00367 0.00263 -0.00032 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00563 -0.01058 -0.00773 0.00090 0.00000
|
||
|
29 4PZ -0.00210 0.00353 0.00259 -0.00030 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY -0.00340 0.00025 0.00031 -0.00001 0.00000
|
||
|
32 5PZ 0.00001 0.00369 0.00262 -0.00032 0.00000
|
||
|
33 3 H 1S -0.04662 0.09686 0.07058 -0.00823 0.00000
|
||
|
34 2S -0.00030 0.02583 0.01835 -0.00225 0.00000
|
||
|
35 3S -0.00074 0.00367 0.00263 -0.00032 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY -0.00563 0.01058 0.00773 -0.00090 0.00000
|
||
|
38 4PZ -0.00210 0.00353 0.00259 -0.00030 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00340 -0.00025 -0.00031 0.00001 0.00000
|
||
|
41 5PZ 0.00001 0.00369 0.00262 -0.00032 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.18862
|
||
|
7 5PZ 0.00000 0.01416
|
||
|
8 6PX 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.01854 0.00000 0.00000 0.00182
|
||
|
10 6PZ 0.00000 0.00603 0.00000 0.00000 0.00259
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY -0.01509 0.00000 0.00000 -0.00148 0.00000
|
||
|
13 7PZ 0.00000 0.00059 0.00000 0.00000 0.00025
|
||
|
14 8D 0 0.00000 0.00041 0.00000 0.00000 0.00017
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 -0.01009 0.00000 0.00000 -0.00099 0.00000
|
||
|
17 8D+2 0.00000 0.00120 0.00000 0.00000 0.00051
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00147 0.00000 0.00000 -0.00062
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.01203 0.00000 0.00000 0.00118 0.00000
|
||
|
22 9D+2 0.00000 -0.00212 0.00000 0.00000 -0.00090
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.14652 -0.03056 0.00000 0.01440 -0.01303
|
||
|
25 2S 0.11664 -0.00809 0.00000 0.01147 -0.00340
|
||
|
26 3S 0.01704 -0.00115 0.00000 0.00167 -0.00049
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY -0.00737 0.00334 0.00000 -0.00072 0.00143
|
||
|
29 4PZ 0.00534 -0.00112 0.00000 0.00053 -0.00048
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY -0.02235 -0.00009 0.00000 -0.00220 -0.00005
|
||
|
32 5PZ 0.00535 -0.00116 0.00000 0.00053 -0.00049
|
||
|
33 3 H 1S -0.14652 -0.03056 0.00000 -0.01440 -0.01303
|
||
|
34 2S -0.11664 -0.00809 0.00000 -0.01147 -0.00340
|
||
|
35 3S -0.01704 -0.00115 0.00000 -0.00167 -0.00049
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY -0.00737 -0.00334 0.00000 -0.00072 -0.00143
|
||
|
38 4PZ -0.00534 -0.00112 0.00000 -0.00053 -0.00048
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.02235 0.00009 0.00000 -0.00220 0.00005
|
||
|
41 5PZ -0.00535 -0.00116 0.00000 -0.00053 -0.00049
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00000
|
||
|
12 7PY 0.00000 0.00121
|
||
|
13 7PZ 0.00000 0.00000 0.00003
|
||
|
14 8D 0 0.00000 0.00000 0.00002 0.00001
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00081 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00005 0.00003 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.00006 -0.00004 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 -0.00096 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.00009 -0.00006 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 -0.01172 -0.00127 -0.00088 0.00000
|
||
|
25 2S 0.00000 -0.00933 -0.00033 -0.00024 0.00000
|
||
|
26 3S 0.00000 -0.00136 -0.00005 -0.00003 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00000 0.00059 0.00014 0.00010 0.00000
|
||
|
29 4PZ 0.00000 -0.00043 -0.00005 -0.00003 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00179 -0.00001 0.00000 0.00000
|
||
|
32 5PZ 0.00000 -0.00043 -0.00005 -0.00003 0.00000
|
||
|
33 3 H 1S 0.00000 0.01172 -0.00127 -0.00088 0.00000
|
||
|
34 2S 0.00000 0.00933 -0.00033 -0.00024 0.00000
|
||
|
35 3S 0.00000 0.00136 -0.00005 -0.00003 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY 0.00000 0.00059 -0.00014 -0.00010 0.00000
|
||
|
38 4PZ 0.00000 0.00043 -0.00005 -0.00003 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00179 0.00001 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00043 -0.00005 -0.00003 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00054
|
||
|
17 8D+2 0.00000 0.00010
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.00013 0.00000 0.00015
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.00064 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.00018 0.00000 0.00022 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.00784 -0.00259 0.00000 0.00316 0.00000
|
||
|
25 2S -0.00624 -0.00070 0.00000 0.00085 0.00000
|
||
|
26 3S -0.00091 -0.00010 0.00000 0.00012 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00039 0.00028 0.00000 -0.00034 0.00000
|
||
|
29 4PZ -0.00029 -0.00009 0.00000 0.00012 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00120 -0.00001 0.00000 0.00001 0.00000
|
||
|
32 5PZ -0.00029 -0.00010 0.00000 0.00012 0.00000
|
||
|
33 3 H 1S 0.00784 -0.00259 0.00000 0.00316 0.00000
|
||
|
34 2S 0.00624 -0.00070 0.00000 0.00085 0.00000
|
||
|
35 3S 0.00091 -0.00010 0.00000 0.00012 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY 0.00039 -0.00028 0.00000 0.00034 0.00000
|
||
|
38 4PZ 0.00029 -0.00009 0.00000 0.00012 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00120 0.00001 0.00000 -0.00001 0.00000
|
||
|
41 5PZ 0.00029 -0.00010 0.00000 0.00012 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00077
|
||
|
22 9D+2 0.00000 0.00032
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00935 0.00458 0.00000 0.17977
|
||
|
25 2S 0.00744 0.00123 0.00000 0.10804 0.07689
|
||
|
26 3S 0.00109 0.00017 0.00000 0.01572 0.01120
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY -0.00047 -0.00050 0.00000 -0.01294 -0.00646
|
||
|
29 4PZ 0.00034 0.00017 0.00000 0.00656 0.00394
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY -0.00143 0.00001 0.00000 -0.01715 -0.01380
|
||
|
32 5PZ 0.00034 0.00018 0.00000 0.00665 0.00399
|
||
|
33 3 H 1S -0.00935 0.00458 0.00000 -0.04787 -0.07318
|
||
|
34 2S -0.00744 0.00123 0.00000 -0.07318 -0.06738
|
||
|
35 3S -0.00109 0.00017 0.00000 -0.01075 -0.00987
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY -0.00047 0.00050 0.00000 0.00148 -0.00266
|
||
|
38 4PZ -0.00034 0.00017 0.00000 -0.00174 -0.00267
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.00143 -0.00001 0.00000 -0.01757 -0.01384
|
||
|
41 5PZ -0.00034 0.00018 0.00000 -0.00166 -0.00263
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.00163
|
||
|
27 4PX 0.00000 0.00000
|
||
|
28 4PY -0.00094 0.00000 0.00108
|
||
|
29 4PZ 0.00057 0.00000 -0.00047 0.00024
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY -0.00201 0.00000 0.00085 -0.00062 0.00000
|
||
|
32 5PZ 0.00058 0.00000 -0.00048 0.00024 0.00000
|
||
|
33 3 H 1S -0.01075 0.00000 -0.00148 -0.00174 0.00000
|
||
|
34 2S -0.00987 0.00000 0.00266 -0.00267 0.00000
|
||
|
35 3S -0.00144 0.00000 0.00039 -0.00039 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY -0.00039 0.00000 -0.00050 0.00006 0.00000
|
||
|
38 4PZ -0.00039 0.00000 -0.00006 -0.00006 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.00202 0.00000 0.00090 -0.00064 0.00000
|
||
|
41 5PZ -0.00039 0.00000 -0.00006 -0.00006 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 5PY 0.00266
|
||
|
32 5PZ -0.00063 0.00025
|
||
|
33 3 H 1S 0.01757 -0.00166 0.17977
|
||
|
34 2S 0.01384 -0.00263 0.10804 0.07689
|
||
|
35 3S 0.00202 -0.00039 0.01572 0.01120 0.00163
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY 0.00090 0.00006 0.01294 0.00646 0.00094
|
||
|
38 4PZ 0.00064 -0.00006 0.00656 0.00394 0.00057
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00264 -0.00064 0.01715 0.01380 0.00201
|
||
|
41 5PZ 0.00064 -0.00005 0.00665 0.00399 0.00058
|
||
|
36 37 38 39 40
|
||
|
36 4PX 0.00000
|
||
|
37 4PY 0.00000 0.00108
|
||
|
38 4PZ 0.00000 0.00047 0.00024
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00085 0.00062 0.00000 0.00266
|
||
|
41 5PZ 0.00000 0.00048 0.00024 0.00000 0.00063
|
||
|
41
|
||
|
41 5PZ 0.00025
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 2.06436
|
||
|
2 2S -0.02393 0.32848
|
||
|
3 3S -0.03234 0.22361 0.27565
|
||
|
4 4S -0.00030 -0.00631 -0.00092 0.00423
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.38835
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.15767
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00463
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.00452 0.05851 0.04665 -0.00740 0.00000
|
||
|
25 2S 0.00060 0.01591 0.00436 -0.00627 0.00000
|
||
|
26 3S -0.00005 0.00170 0.00171 -0.00082 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00302
|
||
|
28 4PY -0.00101 0.00738 0.00291 -0.00011 0.00000
|
||
|
29 4PZ -0.00022 0.00162 0.00100 0.00000 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00034
|
||
|
31 5PY 0.00084 -0.00001 0.00010 0.00003 0.00000
|
||
|
32 5PZ 0.00007 0.00097 0.00001 -0.00014 0.00000
|
||
|
33 3 H 1S -0.00452 0.05851 0.04665 -0.00740 0.00000
|
||
|
34 2S 0.00060 0.01591 0.00436 -0.00627 0.00000
|
||
|
35 3S -0.00005 0.00170 0.00171 -0.00082 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00302
|
||
|
37 4PY -0.00101 0.00738 0.00291 -0.00011 0.00000
|
||
|
38 4PZ -0.00022 0.00162 0.00100 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00034
|
||
|
40 5PY 0.00084 -0.00001 0.00010 0.00003 0.00000
|
||
|
41 5PZ 0.00007 0.00097 0.00001 -0.00014 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.37724
|
||
|
7 5PZ 0.00000 0.34626
|
||
|
8 6PX 0.00000 0.00000 0.22723
|
||
|
9 6PY 0.01968 0.00000 0.00000 0.00365
|
||
|
10 6PZ 0.00000 0.12690 0.00000 0.00000 0.16727
|
||
|
11 7PX 0.00000 0.00000 0.01397 0.00000 0.00000
|
||
|
12 7PY -0.00459 0.00000 0.00000 -0.00178 0.00000
|
||
|
13 7PZ 0.00000 0.00266 0.00000 0.00000 0.00729
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.10753 0.01971 0.00000 0.01494 0.01601
|
||
|
25 2S 0.04485 0.00538 0.00000 0.01119 0.00876
|
||
|
26 3S 0.00106 0.00008 0.00000 0.00046 0.00021
|
||
|
27 4PX 0.00000 0.00000 0.00299 0.00000 0.00000
|
||
|
28 4PY 0.00463 0.00248 0.00000 -0.00005 0.00064
|
||
|
29 4PZ 0.00246 0.00079 0.00000 0.00012 0.00124
|
||
|
30 5PX 0.00000 0.00000 0.00062 0.00000 0.00000
|
||
|
31 5PY -0.00270 -0.00016 0.00000 -0.00156 -0.00016
|
||
|
32 5PZ 0.00115 -0.00284 0.00000 0.00017 -0.00463
|
||
|
33 3 H 1S 0.10753 0.01971 0.00000 0.01494 0.01601
|
||
|
34 2S 0.04485 0.00538 0.00000 0.01119 0.00876
|
||
|
35 3S 0.00106 0.00008 0.00000 0.00046 0.00021
|
||
|
36 4PX 0.00000 0.00000 0.00299 0.00000 0.00000
|
||
|
37 4PY 0.00463 0.00248 0.00000 -0.00005 0.00064
|
||
|
38 4PZ 0.00246 0.00079 0.00000 0.00012 0.00124
|
||
|
39 5PX 0.00000 0.00000 0.00062 0.00000 0.00000
|
||
|
40 5PY -0.00270 -0.00016 0.00000 -0.00156 -0.00016
|
||
|
41 5PZ 0.00115 -0.00284 0.00000 0.00017 -0.00463
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00239
|
||
|
12 7PY 0.00000 0.00241
|
||
|
13 7PZ 0.00000 0.00000 0.00089
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00025
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 -0.00011 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00000 -0.00519 0.00055 0.00038 0.00000
|
||
|
25 2S 0.00000 -0.00750 0.00055 0.00004 0.00000
|
||
|
26 3S 0.00000 -0.00080 0.00003 0.00000 0.00000
|
||
|
27 4PX 0.00012 0.00000 0.00000 0.00000 -0.00003
|
||
|
28 4PY 0.00000 0.00010 0.00001 -0.00002 0.00000
|
||
|
29 4PZ 0.00000 -0.00001 0.00004 -0.00004 0.00000
|
||
|
30 5PX 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00154 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00000 -0.00004 -0.00028 0.00003 0.00000
|
||
|
33 3 H 1S 0.00000 -0.00519 0.00055 0.00038 0.00000
|
||
|
34 2S 0.00000 -0.00750 0.00055 0.00004 0.00000
|
||
|
35 3S 0.00000 -0.00080 0.00003 0.00000 0.00000
|
||
|
36 4PX 0.00012 0.00000 0.00000 0.00000 -0.00003
|
||
|
37 4PY 0.00000 0.00010 0.00001 -0.00002 0.00000
|
||
|
38 4PZ 0.00000 -0.00001 0.00004 -0.00004 0.00000
|
||
|
39 5PX 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00154 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 -0.00004 -0.00028 0.00003 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00108
|
||
|
17 8D+2 0.00000 0.00067
|
||
|
18 8D-2 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00038
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 -0.00065 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.00013 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.00398 0.00228 0.00000 -0.00079 0.00000
|
||
|
25 2S 0.00061 0.00019 0.00000 -0.00014 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00017 0.00003 0.00000 0.00011 0.00000
|
||
|
29 4PZ -0.00014 -0.00003 0.00000 -0.00002 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY -0.00004 0.00001 0.00000 -0.00001 0.00000
|
||
|
32 5PZ -0.00010 0.00002 0.00000 -0.00010 0.00000
|
||
|
33 3 H 1S 0.00398 0.00228 0.00000 -0.00079 0.00000
|
||
|
34 2S 0.00061 0.00019 0.00000 -0.00014 0.00000
|
||
|
35 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY 0.00017 0.00003 0.00000 0.00011 0.00000
|
||
|
38 4PZ -0.00014 -0.00003 0.00000 -0.00002 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.00004 0.00001 0.00000 -0.00001 0.00000
|
||
|
41 5PZ -0.00010 0.00002 0.00000 -0.00010 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00153
|
||
|
22 9D+2 0.00000 0.00066
|
||
|
23 9D-2 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S -0.00464 -0.00251 0.00000 0.37281
|
||
|
25 2S -0.00202 -0.00033 0.00000 0.15491 0.16147
|
||
|
26 3S -0.00003 -0.00001 0.00000 0.00977 0.01624
|
||
|
27 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 4PY 0.00002 0.00019 0.00000 0.00000 0.00000
|
||
|
29 4PZ 0.00020 -0.00003 0.00000 0.00000 0.00000
|
||
|
30 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00031 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PZ 0.00032 -0.00002 0.00000 0.00000 0.00000
|
||
|
33 3 H 1S -0.00464 -0.00251 0.00000 -0.00249 -0.02347
|
||
|
34 2S -0.00202 -0.00033 0.00000 -0.02347 -0.05368
|
||
|
35 3S -0.00003 -0.00001 0.00000 -0.00425 -0.00968
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY 0.00002 0.00019 0.00000 0.00015 -0.00058
|
||
|
38 4PZ 0.00020 -0.00003 0.00000 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00031 0.00000 0.00000 -0.01201 -0.01443
|
||
|
41 5PZ 0.00032 -0.00002 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.00331
|
||
|
27 4PX 0.00000 0.00045
|
||
|
28 4PY 0.00000 0.00000 0.00220
|
||
|
29 4PZ 0.00000 0.00000 0.00000 0.00070
|
||
|
30 5PX 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
31 5PY 0.00000 0.00000 0.00079 0.00000 0.00000
|
||
|
32 5PZ 0.00000 0.00000 0.00000 0.00012 0.00000
|
||
|
33 3 H 1S -0.00425 0.00000 0.00015 0.00000 0.00000
|
||
|
34 2S -0.00968 0.00000 -0.00058 0.00000 0.00000
|
||
|
35 3S -0.00231 0.00000 -0.00003 0.00000 0.00000
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY -0.00003 0.00000 0.00006 0.00000 0.00000
|
||
|
38 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.00093 0.00000 -0.00037 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 5PY 0.00532
|
||
|
32 5PZ 0.00000 0.00072
|
||
|
33 3 H 1S -0.01201 0.00000 0.37281
|
||
|
34 2S -0.01443 0.00000 0.15491 0.16147
|
||
|
35 3S -0.00093 0.00000 0.00977 0.01624 0.00331
|
||
|
36 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 4PY -0.00037 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.00193 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 4PX 0.00045
|
||
|
37 4PY 0.00000 0.00220
|
||
|
38 4PZ 0.00000 0.00000 0.00070
|
||
|
39 5PX 0.00002 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00079 0.00000 0.00000 0.00532
|
||
|
41 5PZ 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
41
|
||
|
41 5PZ 0.00072
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.99919 0.99971 0.99948 0.00023
|
||
|
2 2S 0.69404 0.38032 0.31372 0.06660
|
||
|
3 3S 0.57946 0.34059 0.23887 0.10171
|
||
|
4 4S -0.03272 -0.01231 -0.02041 0.00810
|
||
|
5 5PX 0.55737 0.55737 0.00000 0.55737
|
||
|
6 5PY 0.71027 0.35514 0.35514 0.00000
|
||
|
7 5PZ 0.52670 0.49772 0.02898 0.46874
|
||
|
8 6PX 0.40608 0.40608 0.00000 0.40608
|
||
|
9 6PY 0.07207 0.03604 0.03604 0.00000
|
||
|
10 6PZ 0.34557 0.33298 0.01259 0.32039
|
||
|
11 7PX 0.02133 0.02133 0.00000 0.02133
|
||
|
12 7PY -0.02777 -0.01388 -0.01388 0.00000
|
||
|
13 7PZ 0.01263 0.01206 0.00057 0.01149
|
||
|
14 8D 0 0.00093 0.00072 0.00021 0.00052
|
||
|
15 8D+1 -0.00001 -0.00001 0.00000 -0.00001
|
||
|
16 8D-1 0.00937 0.00469 0.00469 0.00000
|
||
|
17 8D+2 0.00555 0.00384 0.00171 0.00214
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 -0.00163 -0.00097 -0.00066 -0.00031
|
||
|
20 9D+1 0.00001 0.00001 0.00000 0.00001
|
||
|
21 9D-1 -0.01081 -0.00541 -0.00541 0.00000
|
||
|
22 9D+2 -0.00487 -0.00218 -0.00269 0.00051
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 H 1S 0.74091 0.37849 0.36242 0.01607
|
||
|
25 2S 0.30694 0.15270 0.15424 -0.00153
|
||
|
26 3S 0.01567 0.00758 0.00809 -0.00051
|
||
|
27 4PX 0.00658 0.00658 0.00000 0.00658
|
||
|
28 4PY 0.01968 0.01000 0.00968 0.00033
|
||
|
29 4PZ 0.00777 0.00566 0.00211 0.00355
|
||
|
30 5PX 0.00104 0.00104 0.00000 0.00104
|
||
|
31 5PY -0.02540 -0.01259 -0.01280 0.00021
|
||
|
32 5PZ -0.00456 -0.00636 0.00180 -0.00816
|
||
|
33 3 H 1S 0.74091 0.37849 0.36242 0.01607
|
||
|
34 2S 0.30694 0.15270 0.15424 -0.00153
|
||
|
35 3S 0.01567 0.00758 0.00809 -0.00051
|
||
|
36 4PX 0.00658 0.00658 0.00000 0.00658
|
||
|
37 4PY 0.01968 0.01000 0.00968 0.00033
|
||
|
38 4PZ 0.00777 0.00566 0.00211 0.00355
|
||
|
39 5PX 0.00104 0.00104 0.00000 0.00104
|
||
|
40 5PY -0.02540 -0.01259 -0.01280 0.00021
|
||
|
41 5PZ -0.00456 -0.00636 0.00180 -0.00816
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 C 5.163735 0.349514 0.349514
|
||
|
2 H 0.349514 0.910681 -0.191577
|
||
|
3 H 0.349514 -0.191577 0.910681
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3
|
||
|
1 C 2.019250 -0.027183 -0.027183
|
||
|
2 H -0.027183 0.036836 0.007906
|
||
|
3 H -0.027183 0.007906 0.036836
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C 0.137237 1.964884
|
||
|
2 H -0.068618 0.017558
|
||
|
3 H -0.068618 0.017558
|
||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 C 0.000000 2.000000
|
||
|
Electronic spatial extent (au): <R**2>= 24.3272
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -0.5864 Tot= 0.5864
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -8.2978 YY= -5.8818 ZZ= -7.7475
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.9888 YY= 1.4273 ZZ= -0.4385
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0220 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.3657 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.9589 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -10.5836 YYYY= -13.2267 ZZZZ= -10.7763 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -4.5588 XXZZ= -3.5811 YYZZ= -4.1881
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 6.140519694204D+00 E-N=-1.027200208366D+02 KE= 3.887628213514D+01
|
||
|
Symmetry A1 KE= 3.580721078546D+01
|
||
|
Symmetry A2 KE= 2.975773622090D-34
|
||
|
Symmetry B1 KE= 1.139521298109D+00
|
||
|
Symmetry B2 KE= 1.929550051572D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -11.273136 16.040118
|
||
|
2 (A1)--O -0.942461 1.251698
|
||
|
3 (B2)--O -0.625106 0.964775
|
||
|
4 (A1)--O -0.447835 1.223578
|
||
|
5 (B1)--O -0.401698 1.139521
|
||
|
6 (A1)--V 0.037985 0.079116
|
||
|
7 (B2)--V 0.056175 0.075671
|
||
|
8 (A1)--V 0.111475 0.170800
|
||
|
9 (B1)--V 0.115970 0.189126
|
||
|
10 (B2)--V 0.159784 0.199197
|
||
|
11 (A1)--V 0.173388 0.284234
|
||
|
12 (A1)--V 0.244108 0.579796
|
||
|
13 (B2)--V 0.298768 0.569366
|
||
|
14 (A2)--V 0.344895 0.422482
|
||
|
15 (A1)--V 0.393741 0.531627
|
||
|
16 (B1)--V 0.407718 0.508781
|
||
|
17 (B2)--V 0.460201 0.593017
|
||
|
18 (A1)--V 0.489863 0.663483
|
||
|
19 (B2)--V 0.515457 0.583813
|
||
|
20 (B1)--V 0.517682 0.669457
|
||
|
21 (A1)--V 0.540544 0.829741
|
||
|
22 (A1)--V 0.607005 1.081355
|
||
|
23 (B2)--V 0.636449 0.797979
|
||
|
24 (A2)--V 0.642865 0.715913
|
||
|
25 (A1)--V 0.855001 1.829155
|
||
|
26 (B1)--V 0.857327 1.964334
|
||
|
27 (B2)--V 0.972258 2.177753
|
||
|
28 (A1)--V 1.080724 1.995283
|
||
|
29 (B2)--V 1.415918 2.060791
|
||
|
30 (A2)--V 1.513194 2.013106
|
||
|
31 (B1)--V 1.585785 2.135315
|
||
|
32 (A1)--V 1.610775 2.143909
|
||
|
33 (A1)--V 1.677839 2.294223
|
||
|
34 (B2)--V 1.763609 2.289399
|
||
|
35 (A1)--V 1.994645 2.584811
|
||
|
36 (B1)--V 2.003611 2.495092
|
||
|
37 (B2)--V 2.299855 3.042974
|
||
|
38 (A2)--V 2.312554 2.766510
|
||
|
39 (A1)--V 2.367407 3.109649
|
||
|
40 (B2)--V 2.822345 4.440330
|
||
|
41 (A1)--V 3.018613 4.257728
|
||
|
Total kinetic energy from orbitals= 4.123938112663D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 C(13) 0.38760 217.86915 77.74113 72.67333
|
||
|
2 H(1) 0.01179 26.34870 9.40187 8.78898
|
||
|
3 H(1) 0.01179 26.34870 9.40187 8.78898
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.671162 -1.051853 0.380691
|
||
|
2 Atom -0.051798 0.093043 -0.041245
|
||
|
3 Atom -0.051798 0.093043 -0.041245
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 -0.079381
|
||
|
3 Atom 0.000000 0.000000 0.079381
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -1.0519 -141.149 -50.365 -47.082 0.0000 1.0000 0.0000
|
||
|
1 C(13) Bbb 0.3807 51.085 18.228 17.040 0.0000 0.0000 1.0000
|
||
|
Bcc 0.6712 90.063 32.137 30.042 1.0000 0.0000 0.0000
|
||
|
|
||
|
Baa -0.0781 -41.654 -14.863 -13.894 0.0000 0.4208 0.9071
|
||
|
2 H(1) Bbb -0.0518 -27.637 -9.862 -9.219 1.0000 0.0000 0.0000
|
||
|
Bcc 0.1299 69.292 24.725 23.113 0.0000 0.9071 -0.4208
|
||
|
|
||
|
Baa -0.0781 -41.654 -14.863 -13.894 0.0000 -0.4208 0.9071
|
||
|
3 H(1) Bbb -0.0518 -27.637 -9.862 -9.219 1.0000 0.0000 0.0000
|
||
|
Bcc 0.1299 69.292 24.725 23.113 0.0000 0.9071 0.4208
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Apr 5 14:55:31 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H2(3)\LOOS\05-Apr
|
||
|
-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp
|
||
|
rint\\G2\\0,3\C\H,1,1.08097342\H,1,1.08097342,2,133.83742404\\Version=
|
||
|
ES64L-G09RevD.01\State=3-B1\HF=-38.9228832\MP2=-39.0270171\MP3=-39.044
|
||
|
5428\PUHF=-38.9228832\PMP2-0=-39.0270171\MP4SDQ=-39.047168\CCSD=-39.04
|
||
|
78878\CCSD(T)=-39.0502257\RMSD=7.197e-09\PG=C02V [C2(C1),SGV(H2)]\\@
|
||
|
|
||
|
|
||
|
The impersonal hand of government can
|
||
|
never replace the helping hand of a neighbor.
|
||
|
-- Hubert H. Humphrey
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 37.4 seconds.
|
||
|
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 14:55:32 2019.
|