1275 lines
73 KiB
Plaintext
1275 lines
73 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=CH3.inp
|
|
Output=CH3.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39847.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39848.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
|
|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
|
|
|
|
This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
|
Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
|
|
|
|
Gaussian, Inc.
|
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|
|
|
|
|
---------------------------------------------------------------
|
|
Warning -- This program may not be used in any manner that
|
|
competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
|
Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
|
|
---------------------------------------------------------------
|
|
|
|
|
|
Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|
|
|
******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
25-Mar-2019
|
|
******************************************
|
|
-------------------------------------
|
|
#p ROCCSD(T) cc-pVDZ pop=full gfprint
|
|
-------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Mon Mar 25 23:47:09 2019, MaxMem= 0 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 2
|
|
C
|
|
H 1 CH
|
|
H 1 CH 2 120.
|
|
H 1 CH 2 120. 3 180. 0
|
|
Variables:
|
|
CH 1.08131
|
|
|
|
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
|
|
NMic= 0 NMicF= 0.
|
|
Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
|
Atom 1 2 3 4
|
|
IAtWgt= 12 1 1 1
|
|
AtmWgt= 12.0000000 1.0078250 1.0078250 1.0078250
|
|
NucSpn= 0 1 1 1
|
|
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
|
|
AtZNuc= 6.0000000 1.0000000 1.0000000 1.0000000
|
|
Leave Link 101 at Mon Mar 25 23:47:10 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 1.081308
|
|
3 1 0 0.936440 0.000000 -0.540654
|
|
4 1 0 -0.936440 0.000000 -0.540654
|
|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3 4
|
|
1 C 0.000000
|
|
2 H 1.081308 0.000000
|
|
3 H 1.081308 1.872881 0.000000
|
|
4 H 1.081308 1.872881 1.872881 0.000000
|
|
Stoichiometry CH3(2)
|
|
Framework group D3H[O(C),3C2(H)]
|
|
Deg. of freedom 1
|
|
Full point group D3H NOp 12
|
|
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 0.000000
|
|
2 1 0 0.000000 1.081308 0.000000
|
|
3 1 0 0.936440 -0.540654 0.000000
|
|
4 1 0 -0.936440 -0.540654 0.000000
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 285.9181841 285.9181841 142.9590920
|
|
Leave Link 202 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: CC-pVDZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 2 primitive shells out of 37 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
|
0.6665000000D+04 0.6935163173D-03
|
|
0.1000000000D+04 0.5341502433D-02
|
|
0.2280000000D+03 0.2713667141D-01
|
|
0.6471000000D+02 0.1019923853D+00
|
|
0.2106000000D+02 0.2755086365D+00
|
|
0.7495000000D+01 0.4510864331D+00
|
|
0.2797000000D+01 0.2875657448D+00
|
|
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
|
0.6665000000D+04 0.7733547404D-05
|
|
0.2280000000D+03 0.2780721367D-03
|
|
0.6471000000D+02 -0.2578756542D-02
|
|
0.2106000000D+02 -0.8950876838D-02
|
|
0.7495000000D+01 -0.1060588547D+00
|
|
0.2797000000D+01 -0.1315176856D+00
|
|
0.5215000000D+00 0.1099486598D+01
|
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
|
0.1596000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
|
|
0.9439000000D+01 0.5697925159D-01
|
|
0.2002000000D+01 0.3132072115D+00
|
|
0.5456000000D+00 0.7603767417D+00
|
|
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
|
|
0.1517000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
|
|
0.5500000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 2.043376419935 0.000000000000
|
|
0.1301000000D+02 0.3349872639D-01
|
|
0.1962000000D+01 0.2348008012D+00
|
|
0.4446000000D+00 0.8136829579D+00
|
|
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 2.043376419935 0.000000000000
|
|
0.1220000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 2.043376419935 0.000000000000
|
|
0.7270000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 10 S 3 bf 20 - 20 1.769615889158 -1.021688209968 0.000000000000
|
|
0.1301000000D+02 0.3349872639D-01
|
|
0.1962000000D+01 0.2348008012D+00
|
|
0.4446000000D+00 0.8136829579D+00
|
|
Atom H3 Shell 11 S 1 bf 21 - 21 1.769615889158 -1.021688209968 0.000000000000
|
|
0.1220000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 12 P 1 bf 22 - 24 1.769615889158 -1.021688209968 0.000000000000
|
|
0.7270000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 13 S 3 bf 25 - 25 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.1301000000D+02 0.3349872639D-01
|
|
0.1962000000D+01 0.2348008012D+00
|
|
0.4446000000D+00 0.8136829579D+00
|
|
Atom H4 Shell 14 S 1 bf 26 - 26 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.1220000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 15 P 1 bf 27 - 29 -1.769615889158 -1.021688209968 0.000000000000
|
|
0.7270000000D+00 0.1000000000D+01
|
|
There are 15 symmetry adapted cartesian basis functions of A1 symmetry.
|
|
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
|
|
There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 5 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 14 symmetry adapted basis functions of A1 symmetry.
|
|
There are 2 symmetry adapted basis functions of A2 symmetry.
|
|
There are 8 symmetry adapted basis functions of B1 symmetry.
|
|
There are 5 symmetry adapted basis functions of B2 symmetry.
|
|
29 basis functions, 54 primitive gaussians, 30 cartesian basis functions
|
|
5 alpha electrons 4 beta electrons
|
|
nuclear repulsion energy 9.6565912257 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= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Mon Mar 25 23:47:10 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= 29 RedAO= T EigKep= 4.74D-02 NBF= 14 2 8 5
|
|
NBsUse= 29 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 8 5
|
|
Leave Link 302 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -39.6237859263969
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1') (A1') (E') (E') (A2")
|
|
Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E')
|
|
(A1') (E") (E") (A2') (E') (E') (A1') (A2") (E")
|
|
(E") (E') (E') (A1') (E') (E')
|
|
The electronic state of the initial guess is 2-A2".
|
|
Leave Link 401 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=953029.
|
|
IVT= 21868 IEndB= 21868 NGot= 33554432 MDV= 33478220
|
|
LenX= 33478220 LenY= 33476879
|
|
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= 435 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -39.5021310334727
|
|
DIIS: error= 4.74D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -39.5021310334727 IErMin= 1 ErrMin= 4.74D-02
|
|
ErrMax= 4.74D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-02 BMatP= 6.22D-02
|
|
IDIUse=3 WtCom= 5.26D-01 WtEn= 4.74D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.238 Goal= None Shift= 0.000
|
|
GapD= 0.238 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=8.67D-03 MaxDP=1.50D-01 OVMax= 1.25D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -39.5322914250872 Delta-E= -0.030160391614 Rises=F Damp=T
|
|
DIIS: error= 1.54D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -39.5322914250872 IErMin= 2 ErrMin= 1.54D-02
|
|
ErrMax= 1.54D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-03 BMatP= 6.22D-02
|
|
IDIUse=3 WtCom= 8.46D-01 WtEn= 1.54D-01
|
|
Coeff-Com: -0.415D+00 0.141D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.351D+00 0.135D+01
|
|
Gap= 0.271 Goal= None Shift= 0.000
|
|
RMSDP=2.26D-03 MaxDP=3.01D-02 DE=-3.02D-02 OVMax= 7.37D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -39.5594232293965 Delta-E= -0.027131804309 Rises=F Damp=F
|
|
DIIS: error= 3.76D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -39.5594232293965 IErMin= 3 ErrMin= 3.76D-03
|
|
ErrMax= 3.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-04 BMatP= 8.70D-03
|
|
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.76D-02
|
|
Coeff-Com: -0.649D-01 0.802D-01 0.985D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.625D-01 0.772D-01 0.985D+00
|
|
Gap= 0.269 Goal= None Shift= 0.000
|
|
RMSDP=5.00D-04 MaxDP=1.11D-02 DE=-2.71D-02 OVMax= 9.37D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -39.5596225869956 Delta-E= -0.000199357599 Rises=F Damp=F
|
|
DIIS: error= 6.60D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -39.5596225869956 IErMin= 4 ErrMin= 6.60D-04
|
|
ErrMax= 6.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-06 BMatP= 1.74D-04
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.60D-03
|
|
Coeff-Com: 0.771D-02 0.647D-02-0.297D+00 0.128D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.766D-02 0.643D-02-0.295D+00 0.128D+01
|
|
Gap= 0.269 Goal= None Shift= 0.000
|
|
RMSDP=1.47D-04 MaxDP=3.42D-03 DE=-1.99D-04 OVMax= 2.85D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -39.5596339519645 Delta-E= -0.000011364969 Rises=F Damp=F
|
|
DIIS: error= 1.27D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -39.5596339519645 IErMin= 5 ErrMin= 1.27D-04
|
|
ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 6.57D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
|
|
Coeff-Com: -0.206D-02 0.275D-02 0.236D-01-0.237D+00 0.121D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.206D-02 0.275D-02 0.236D-01-0.237D+00 0.121D+01
|
|
Gap= 0.269 Goal= None Shift= 0.000
|
|
RMSDP=2.53D-05 MaxDP=6.58D-04 DE=-1.14D-05 OVMax= 5.41D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -39.5596342548397 Delta-E= -0.000000302875 Rises=F Damp=F
|
|
DIIS: error= 1.70D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -39.5596342548397 IErMin= 6 ErrMin= 1.70D-05
|
|
ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-09 BMatP= 1.71D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.181D-03 0.107D-03-0.646D-02 0.549D-01-0.346D+00 0.130D+01
|
|
Coeff: 0.181D-03 0.107D-03-0.646D-02 0.549D-01-0.346D+00 0.130D+01
|
|
Gap= 0.269 Goal= None Shift= 0.000
|
|
RMSDP=3.36D-06 MaxDP=8.98D-05 DE=-3.03D-07 OVMax= 7.52D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -39.5596342593184 Delta-E= -0.000000004479 Rises=F Damp=F
|
|
DIIS: error= 1.52D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -39.5596342593184 IErMin= 7 ErrMin= 1.52D-06
|
|
ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-11 BMatP= 2.77D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.119D-03 0.571D-04 0.274D-02-0.226D-01 0.140D+00-0.554D+00
|
|
Coeff-Com: 0.143D+01
|
|
Coeff: -0.119D-03 0.571D-04 0.274D-02-0.226D-01 0.140D+00-0.554D+00
|
|
Coeff: 0.143D+01
|
|
Gap= 0.269 Goal= None Shift= 0.000
|
|
RMSDP=5.41D-07 MaxDP=8.23D-06 DE=-4.48D-09 OVMax= 6.77D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -39.5596342593992 Delta-E= -0.000000000081 Rises=F Damp=F
|
|
DIIS: error= 2.40D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -39.5596342593992 IErMin= 8 ErrMin= 2.40D-07
|
|
ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-13 BMatP= 3.72D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.222D-05 0.245D-05-0.992D-04 0.649D-03-0.465D-02 0.168D-01
|
|
Coeff-Com: -0.110D+00 0.110D+01
|
|
Coeff: 0.222D-05 0.245D-05-0.992D-04 0.649D-03-0.465D-02 0.168D-01
|
|
Coeff: -0.110D+00 0.110D+01
|
|
Gap= 0.269 Goal= None Shift= 0.000
|
|
RMSDP=4.81D-08 MaxDP=1.34D-06 DE=-8.09D-11 OVMax= 1.12D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -39.5596342594001 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 1.47D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -39.5596342594001 IErMin= 9 ErrMin= 1.47D-08
|
|
ErrMax= 1.47D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-15 BMatP= 5.55D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.424D-06-0.306D-06 0.167D-04-0.115D-03 0.790D-03-0.276D-02
|
|
Coeff-Com: 0.191D-01-0.246D+00 0.123D+01
|
|
Coeff: -0.424D-06-0.306D-06 0.167D-04-0.115D-03 0.790D-03-0.276D-02
|
|
Coeff: 0.191D-01-0.246D+00 0.123D+01
|
|
Gap= 0.269 Goal= None Shift= 0.000
|
|
RMSDP=3.47D-09 MaxDP=9.42D-08 DE=-9.09D-13 OVMax= 7.87D-08
|
|
|
|
SCF Done: E(ROHF) = -39.5596342594 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.35D-08 -V/T= 2.0019
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.948331136257D+01 PE=-1.110120207199D+02 EE= 2.231248387218D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Mon Mar 25 23:47:10 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 9.68D-05
|
|
Largest core mixing into a valence orbital is 2.75D-05
|
|
Largest valence mixing into a core orbital is 1.18D-04
|
|
Largest core mixing into a valence orbital is 4.89D-05
|
|
Range of M.O.s used for correlation: 2 29
|
|
NBasis= 29 NAE= 5 NBE= 4 NFC= 1 NFV= 0
|
|
NROrb= 28 NOA= 4 NOB= 3 NVA= 24 NVB= 25
|
|
Singles contribution to E2= -0.2415641068D-02
|
|
Leave Link 801 at Mon Mar 25 23:47:11 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 33371079
|
|
LASXX= 10057 LTotXX= 10057 LenRXX= 21792
|
|
LTotAB= 11735 MaxLAS= 41440 LenRXY= 0
|
|
NonZer= 31849 LenScr= 720896 LnRSAI= 41440
|
|
LnScr1= 720896 LExtra= 0 Total= 1505024
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(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= 33371079
|
|
LASXX= 8074 LTotXX= 8074 LenRXX= 15046
|
|
LTotAB= 6972 MaxLAS= 31080 LenRXY= 0
|
|
NonZer= 23120 LenScr= 720896 LnRSAI= 31080
|
|
LnScr1= 720896 LExtra= 0 Total= 1487918
|
|
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 = 0.6320003685D-02 E2= -0.1779022838D-01
|
|
alpha-beta T2 = 0.3469752638D-01 E2= -0.1039488591D+00
|
|
beta-beta T2 = 0.2320874752D-02 E2= -0.6722433715D-02
|
|
ANorm= 0.1022149642D+01
|
|
E2 = -0.1308771622D+00 EUMP2 = -0.39690511421646D+02
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.39559634259D+02 E(PMP2)= -0.39690511422D+02
|
|
Leave Link 804 at Mon Mar 25 23:47:11 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=917971.
|
|
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= 435 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= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.21639097D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.6562146D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1288075350
|
|
E3= -0.19526444D-01 EROMP3= -0.39710037866D+02
|
|
E4(SDQ)= -0.26400401D-02 ROMP4(SDQ)= -0.39712677906D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.12877262 E(Corr)= -39.688406880
|
|
NORM(A)= 0.10213827D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.5311656D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1311686159
|
|
DE(Corr)= -0.14798878 E(CORR)= -39.707623043 Delta=-1.92D-02
|
|
NORM(A)= 0.10222001D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.3960912D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1445298030
|
|
DE(Corr)= -0.14847460 E(CORR)= -39.708108855 Delta=-4.86D-04
|
|
NORM(A)= 0.10275624D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 5.8763212D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1536060214
|
|
DE(Corr)= -0.15149709 E(CORR)= -39.711131349 Delta=-3.02D-03
|
|
NORM(A)= 0.10320241D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 3.4588582D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1546885485
|
|
DE(Corr)= -0.15364236 E(CORR)= -39.713276620 Delta=-2.15D-03
|
|
NORM(A)= 0.10326504D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 6.2725646D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1536736652
|
|
DE(Corr)= -0.15390370 E(CORR)= -39.713537955 Delta=-2.61D-04
|
|
NORM(A)= 0.10321393D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.9882665D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1536815914
|
|
DE(Corr)= -0.15367809 E(CORR)= -39.713312347 Delta= 2.26D-04
|
|
NORM(A)= 0.10321442D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 8.3962956D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1536796376
|
|
DE(Corr)= -0.15367980 E(CORR)= -39.713314058 Delta=-1.71D-06
|
|
NORM(A)= 0.10321429D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.6922920D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1536795811
|
|
DE(Corr)= -0.15367950 E(CORR)= -39.713313760 Delta= 2.98D-07
|
|
NORM(A)= 0.10321428D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.2283050D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1536795321
|
|
DE(Corr)= -0.15367953 E(CORR)= -39.713313793 Delta=-3.25D-08
|
|
NORM(A)= 0.10321428D+01
|
|
CI/CC converged in 10 iterations to DelEn=-3.25D-08 Conv= 1.00D-07 ErrA1= 7.23D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.18D-02
|
|
Time for triples= 5.05 seconds.
|
|
T4(CCSD)= -0.26550035D-02
|
|
T5(CCSD)= 0.21430870D-04
|
|
CCSD(T)= -0.39715947366D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Mar 25 23:47:30 2019, MaxMem= 33554432 cpu: 7.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1') (A1') (E') (E') (A2")
|
|
Virtual (A1') (E') (E') (E') (E') (A2") (A1') (E') (E')
|
|
(A1') (E") (E") (A2') (E') (E') (A1') (A2") (E")
|
|
(E") (E') (E') (A1') (E') (E')
|
|
The electronic state is 2-A2".
|
|
Alpha occ. eigenvalues -- -11.23842 -0.93791 -0.57948 -0.57948 -0.37369
|
|
Alpha virt. eigenvalues -- 0.19454 0.26871 0.26871 0.61220 0.61220
|
|
Alpha virt. eigenvalues -- 0.67213 0.69254 0.89836 0.89836 1.05695
|
|
Alpha virt. eigenvalues -- 1.18614 1.18614 1.61981 1.72103 1.72103
|
|
Alpha virt. eigenvalues -- 1.75871 1.86692 2.12160 2.12160 2.39426
|
|
Alpha virt. eigenvalues -- 2.39426 2.79335 2.86184 2.86184
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1')--O (A1')--O (E')--O (E')--O (A2")--O
|
|
Eigenvalues -- -11.23842 -0.93791 -0.57948 -0.57948 -0.37369
|
|
1 1 C 1S 0.99736 -0.19072 0.00000 0.00000 0.00000
|
|
2 2S 0.01766 0.37378 0.00000 0.00000 0.00000
|
|
3 3S -0.00661 0.29410 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.42687 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.42687 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.59934
|
|
7 5PX 0.00000 0.00000 0.17992 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.17992 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.52261
|
|
10 6D 0 -0.00072 -0.00338 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.02375 0.00000
|
|
14 6D-2 0.00000 0.00000 -0.02375 0.00000 0.00000
|
|
15 2 H 1S -0.00046 0.20552 0.00000 0.37475 0.00000
|
|
16 2S 0.00124 0.03063 0.00000 0.13971 0.00000
|
|
17 3PX 0.00000 0.00000 0.01258 0.00000 0.00000
|
|
18 3PY 0.00053 -0.02835 0.00000 -0.02252 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955
|
|
20 3 H 1S -0.00046 0.20552 0.32454 -0.18737 0.00000
|
|
21 2S 0.00124 0.03063 0.12099 -0.06985 0.00000
|
|
22 3PX 0.00046 -0.02455 -0.01375 0.01520 0.00000
|
|
23 3PY -0.00026 0.01417 0.01520 0.00380 0.00000
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955
|
|
25 4 H 1S -0.00046 0.20552 -0.32454 -0.18737 0.00000
|
|
26 2S 0.00124 0.03063 -0.12099 -0.06985 0.00000
|
|
27 3PX -0.00046 0.02455 -0.01375 -0.01520 0.00000
|
|
28 3PY -0.00026 0.01417 -0.01520 0.00380 0.00000
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.01955
|
|
6 7 8 9 10
|
|
(A1')--V (E')--V (E')--V (E')--V (E')--V
|
|
Eigenvalues -- 0.19454 0.26871 0.26871 0.61220 0.61220
|
|
1 1 C 1S -0.12799 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.11109 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 2.19918 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 -0.29756 0.00000 -0.30197 0.00000
|
|
5 4PY 0.00000 0.00000 -0.29756 0.00000 -0.30197
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 -1.45840 0.00000 1.46112 0.00000
|
|
8 5PY 0.00000 0.00000 -1.45840 0.00000 1.46112
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.02349 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.02460 0.00000 0.12331
|
|
14 6D-2 0.00000 0.02460 0.00000 0.12331 0.00000
|
|
15 2 H 1S -0.03283 0.00000 0.01337 0.00000 -0.77987
|
|
16 2S -1.04215 0.00000 2.19577 0.00000 -0.22912
|
|
17 3PX 0.00000 -0.00365 0.00000 0.07043 0.00000
|
|
18 3PY 0.01796 0.00000 -0.02775 0.00000 -0.00515
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 3 H 1S -0.03283 0.01157 -0.00668 -0.67539 0.38994
|
|
21 2S -1.04215 1.90159 -1.09788 -0.19843 0.11456
|
|
22 3PX 0.01556 -0.02172 0.01043 0.01375 0.03272
|
|
23 3PY -0.00898 0.01043 -0.00968 0.03272 0.05153
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 4 H 1S -0.03283 -0.01157 -0.00668 0.67539 0.38994
|
|
26 2S -1.04215 -1.90159 -1.09788 0.19843 0.11456
|
|
27 3PX -0.01556 -0.02172 -0.01043 0.01375 -0.03272
|
|
28 3PY -0.00898 -0.01043 -0.00968 -0.03272 0.05153
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(A2")--V (A1')--V (E')--V (E')--V (A1')--V
|
|
Eigenvalues -- 0.67213 0.69254 0.89836 0.89836 1.05695
|
|
1 1 C 1S 0.00000 0.08609 0.00000 0.00000 -0.01072
|
|
2 2S 0.00000 0.07071 0.00000 0.00000 -1.81168
|
|
3 3S 0.00000 -0.56201 0.00000 0.00000 4.03023
|
|
4 4PX 0.00000 0.00000 0.00000 -0.83390 0.00000
|
|
5 4PY 0.00000 0.00000 -0.83390 0.00000 0.00000
|
|
6 4PZ -0.99188 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 1.72398 0.00000
|
|
8 5PY 0.00000 0.00000 1.72398 0.00000 0.00000
|
|
9 5PZ 1.08780 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.28146 0.00000 0.00000 -0.05045
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.34186 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.34186 0.00000
|
|
15 2 H 1S 0.00000 0.66530 0.35052 0.00000 -0.08154
|
|
16 2S 0.00000 -0.25409 -1.71198 0.00000 -0.96456
|
|
17 3PX 0.00000 0.00000 0.00000 -0.07023 0.00000
|
|
18 3PY 0.00000 0.11758 0.28926 0.00000 0.18965
|
|
19 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000
|
|
20 3 H 1S 0.00000 0.66530 -0.17526 0.30356 -0.08154
|
|
21 2S 0.00000 -0.25409 0.85599 -1.48262 -0.96456
|
|
22 3PX 0.00000 0.10183 -0.15566 0.19938 0.16424
|
|
23 3PY 0.00000 -0.05879 0.01964 -0.15566 -0.09482
|
|
24 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000
|
|
25 4 H 1S 0.00000 0.66530 -0.17526 -0.30356 -0.08154
|
|
26 2S 0.00000 -0.25409 0.85599 1.48262 -0.96456
|
|
27 3PX 0.00000 -0.10183 0.15566 0.19938 -0.16424
|
|
28 3PY 0.00000 -0.05879 0.01964 0.15566 -0.09482
|
|
29 3PZ -0.05431 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(E")--V (E")--V (A2')--V (E')--V (E')--V
|
|
Eigenvalues -- 1.18614 1.18614 1.61981 1.72103 1.72103
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.00809
|
|
5 4PY 0.00000 0.00000 0.00000 -0.00809 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 1.17561
|
|
8 5PY 0.00000 0.00000 0.00000 1.17561 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.63159 0.00000 0.00000 0.00000
|
|
12 6D-1 0.63159 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.50445 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.50445
|
|
15 2 H 1S 0.00000 0.00000 0.00000 -0.74437 0.00000
|
|
16 2S 0.00000 0.00000 0.00000 -0.33315 0.00000
|
|
17 3PX 0.00000 0.00000 0.59501 0.00000 -0.56955
|
|
18 3PY 0.00000 0.00000 0.00000 -0.27958 0.00000
|
|
19 3PZ 0.40888 0.00000 0.00000 0.00000 0.00000
|
|
20 3 H 1S 0.00000 0.00000 0.00000 0.37218 -0.64464
|
|
21 2S 0.00000 0.00000 0.00000 0.16658 -0.28852
|
|
22 3PX 0.00000 0.00000 -0.29751 -0.12556 -0.35207
|
|
23 3PY 0.00000 0.00000 -0.51530 -0.49706 -0.12556
|
|
24 3PZ -0.20444 0.35410 0.00000 0.00000 0.00000
|
|
25 4 H 1S 0.00000 0.00000 0.00000 0.37218 0.64464
|
|
26 2S 0.00000 0.00000 0.00000 0.16658 0.28852
|
|
27 3PX 0.00000 0.00000 -0.29751 0.12556 -0.35207
|
|
28 3PY 0.00000 0.00000 0.51530 -0.49706 0.12556
|
|
29 3PZ -0.20444 -0.35410 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(A1')--V (A2")--V (E")--V (E")--V (E')--V
|
|
Eigenvalues -- 1.75871 1.86692 2.12160 2.12160 2.39426
|
|
1 1 C 1S -0.05733 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.62503 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 1.49469 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.59061
|
|
6 4PZ 0.00000 -0.29800 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.59487
|
|
9 5PZ 0.00000 -0.41504 0.00000 0.00000 0.00000
|
|
10 6D 0 -1.05056 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 1.02968 0.00000
|
|
12 6D-1 0.00000 0.00000 1.02968 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.72226
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.54650 0.00000 0.00000 0.00000 -0.00094
|
|
16 2S -0.13493 0.00000 0.00000 0.00000 -0.64540
|
|
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 3PY -0.13978 0.00000 0.00000 0.00000 0.56291
|
|
19 3PZ 0.00000 0.66847 -0.90330 0.00000 0.00000
|
|
20 3 H 1S -0.54650 0.00000 0.00000 0.00000 0.00047
|
|
21 2S -0.13493 0.00000 0.00000 0.00000 0.32270
|
|
22 3PX -0.12106 0.00000 0.00000 0.00000 -0.61181
|
|
23 3PY 0.06989 0.00000 0.00000 0.00000 -0.49677
|
|
24 3PZ 0.00000 0.66847 0.45165 -0.78228 0.00000
|
|
25 4 H 1S -0.54650 0.00000 0.00000 0.00000 0.00047
|
|
26 2S -0.13493 0.00000 0.00000 0.00000 0.32270
|
|
27 3PX 0.12106 0.00000 0.00000 0.00000 0.61181
|
|
28 3PY 0.06989 0.00000 0.00000 0.00000 -0.49677
|
|
29 3PZ 0.00000 0.66847 0.45165 0.78228 0.00000
|
|
26 27 28 29
|
|
(E')--V (A1')--V (E')--V (E')--V
|
|
Eigenvalues -- 2.39426 2.79335 2.86184 2.86184
|
|
1 1 C 1S 0.00000 -0.04955 0.00000 0.00000
|
|
2 2S 0.00000 1.39123 0.00000 0.00000
|
|
3 3S 0.00000 1.81782 0.00000 0.00000
|
|
4 4PX -0.59061 0.00000 0.00000 -1.37449
|
|
5 4PY 0.00000 0.00000 -1.37449 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX -0.59487 0.00000 0.00000 -0.73800
|
|
8 5PY 0.00000 0.00000 -0.73800 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.92229 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 1.61470 0.00000
|
|
14 6D-2 -0.72226 0.00000 0.00000 1.61470
|
|
15 2 H 1S 0.00000 -0.93552 1.51483 0.00000
|
|
16 2S 0.00000 -0.39249 0.47660 0.00000
|
|
17 3PX 0.85000 0.00000 0.00000 -0.45791
|
|
18 3PY 0.00000 0.99548 -1.25673 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000
|
|
20 3 H 1S 0.00081 -0.93552 -0.75741 1.31188
|
|
21 2S 0.55893 -0.39249 -0.23830 0.41275
|
|
22 3PX -0.20968 0.86211 0.34590 -1.05702
|
|
23 3PY 0.61181 -0.49774 -0.65761 0.34590
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000
|
|
25 4 H 1S -0.00081 -0.93552 -0.75741 -1.31188
|
|
26 2S -0.55893 -0.39249 -0.23830 -0.41275
|
|
27 3PX -0.20968 -0.86211 -0.34590 -1.05702
|
|
28 3PY -0.61181 -0.49774 -0.65761 -0.34590
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03111
|
|
2 2S -0.05367 0.14002
|
|
3 3S -0.06268 0.10981 0.08654
|
|
4 4PX 0.00000 0.00000 0.00000 0.18222
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18222
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.07680 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.07680
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.00007 -0.00128 -0.00099 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01014
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.01014 0.00000
|
|
15 2 H 1S -0.03966 0.07681 0.06045 0.00000 0.15997
|
|
16 2S -0.00461 0.01147 0.00900 0.00000 0.05964
|
|
17 3PX 0.00000 0.00000 0.00000 0.00537 0.00000
|
|
18 3PY 0.00593 -0.01059 -0.00834 0.00000 -0.00961
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 3 H 1S -0.03966 0.07681 0.06045 0.13854 -0.07999
|
|
21 2S -0.00461 0.01147 0.00900 0.05165 -0.02982
|
|
22 3PX 0.00514 -0.00917 -0.00722 -0.00587 0.00649
|
|
23 3PY -0.00297 0.00529 0.00417 0.00649 0.00162
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 4 H 1S -0.03966 0.07681 0.06045 -0.13854 -0.07999
|
|
26 2S -0.00461 0.01147 0.00900 -0.05165 -0.02982
|
|
27 3PX -0.00514 0.00917 0.00722 -0.00587 -0.00649
|
|
28 3PY -0.00297 0.00529 0.00417 -0.00649 0.00162
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.35921
|
|
7 5PX 0.00000 0.03237
|
|
8 5PY 0.00000 0.00000 0.03237
|
|
9 5PZ 0.31322 0.00000 0.00000 0.27312
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.00427 0.00000 0.00000
|
|
14 6D-2 0.00000 -0.00427 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.06743 0.00000 -0.00069
|
|
16 2S 0.00000 0.00000 0.02514 0.00000 -0.00010
|
|
17 3PX 0.00000 0.00226 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 -0.00405 0.00000 0.00010
|
|
19 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000
|
|
20 3 H 1S 0.00000 0.05839 -0.03371 0.00000 -0.00069
|
|
21 2S 0.00000 0.02177 -0.01257 0.00000 -0.00010
|
|
22 3PX 0.00000 -0.00247 0.00273 0.00000 0.00008
|
|
23 3PY 0.00000 0.00273 0.00068 0.00000 -0.00005
|
|
24 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000
|
|
25 4 H 1S 0.00000 -0.05839 -0.03371 0.00000 -0.00069
|
|
26 2S 0.00000 -0.02177 -0.01257 0.00000 -0.00010
|
|
27 3PX 0.00000 -0.00247 -0.00273 0.00000 -0.00008
|
|
28 3PY 0.00000 -0.00273 0.00068 0.00000 -0.00005
|
|
29 3PZ 0.01172 0.00000 0.00000 0.01022 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00056
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00056
|
|
15 2 H 1S 0.00000 0.00000 -0.00890 0.00000 0.18268
|
|
16 2S 0.00000 0.00000 -0.00332 0.00000 0.05865
|
|
17 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000
|
|
18 3PY 0.00000 0.00000 0.00053 0.00000 -0.01427
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 3 H 1S 0.00000 0.00000 0.00445 -0.00771 -0.02798
|
|
21 2S 0.00000 0.00000 0.00166 -0.00287 -0.01988
|
|
22 3PX 0.00000 0.00000 -0.00036 0.00033 0.00065
|
|
23 3PY 0.00000 0.00000 -0.00009 -0.00036 0.00434
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 4 H 1S 0.00000 0.00000 0.00445 0.00771 -0.02798
|
|
26 2S 0.00000 0.00000 0.00166 0.00287 -0.01988
|
|
27 3PX 0.00000 0.00000 0.00036 0.00033 -0.00065
|
|
28 3PY 0.00000 0.00000 -0.00009 0.00036 0.00434
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 0.02046
|
|
17 3PX 0.00000 0.00016
|
|
18 3PY -0.00401 0.00000 0.00131
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00038
|
|
20 3 H 1S -0.01988 0.00408 -0.00161 0.00000 0.18268
|
|
21 2S -0.00882 0.00152 0.00071 0.00000 0.05865
|
|
22 3PX 0.00137 -0.00017 0.00035 0.00000 -0.01236
|
|
23 3PY 0.00097 0.00019 -0.00049 0.00000 0.00713
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000
|
|
25 4 H 1S -0.01988 -0.00408 -0.00161 0.00000 -0.02798
|
|
26 2S -0.00882 -0.00152 0.00071 0.00000 -0.01988
|
|
27 3PX -0.00137 -0.00017 -0.00035 0.00000 0.00343
|
|
28 3PY 0.00097 -0.00019 -0.00049 0.00000 -0.00273
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000
|
|
21 22 23 24 25
|
|
21 2S 0.02046
|
|
22 3PX -0.00348 0.00102
|
|
23 3PY 0.00201 -0.00050 0.00045
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00038
|
|
25 4 H 1S -0.01988 -0.00343 -0.00273 0.00000 0.18268
|
|
26 2S -0.00882 -0.00015 -0.00167 0.00000 0.05865
|
|
27 3PX 0.00015 -0.00065 0.00008 0.00000 0.01236
|
|
28 3PY -0.00167 -0.00008 -0.00002 0.00000 0.00713
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00038 0.00000
|
|
26 27 28 29
|
|
26 2S 0.02046
|
|
27 3PX 0.00348 0.00102
|
|
28 3PY 0.00201 0.00050 0.00045
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00038
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.03111
|
|
2 2S -0.05367 0.14002
|
|
3 3S -0.06268 0.10981 0.08654
|
|
4 4PX 0.00000 0.00000 0.00000 0.18222
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18222
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.07680 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.07680
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.00007 -0.00128 -0.00099 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 -0.01014
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.01014 0.00000
|
|
15 2 H 1S -0.03966 0.07681 0.06045 0.00000 0.15997
|
|
16 2S -0.00461 0.01147 0.00900 0.00000 0.05964
|
|
17 3PX 0.00000 0.00000 0.00000 0.00537 0.00000
|
|
18 3PY 0.00593 -0.01059 -0.00834 0.00000 -0.00961
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 3 H 1S -0.03966 0.07681 0.06045 0.13854 -0.07999
|
|
21 2S -0.00461 0.01147 0.00900 0.05165 -0.02982
|
|
22 3PX 0.00514 -0.00917 -0.00722 -0.00587 0.00649
|
|
23 3PY -0.00297 0.00529 0.00417 0.00649 0.00162
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 4 H 1S -0.03966 0.07681 0.06045 -0.13854 -0.07999
|
|
26 2S -0.00461 0.01147 0.00900 -0.05165 -0.02982
|
|
27 3PX -0.00514 0.00917 0.00722 -0.00587 -0.00649
|
|
28 3PY -0.00297 0.00529 0.00417 -0.00649 0.00162
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.00000
|
|
7 5PX 0.00000 0.03237
|
|
8 5PY 0.00000 0.00000 0.03237
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.00427 0.00000 0.00000
|
|
14 6D-2 0.00000 -0.00427 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.06743 0.00000 -0.00069
|
|
16 2S 0.00000 0.00000 0.02514 0.00000 -0.00010
|
|
17 3PX 0.00000 0.00226 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 -0.00405 0.00000 0.00010
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 3 H 1S 0.00000 0.05839 -0.03371 0.00000 -0.00069
|
|
21 2S 0.00000 0.02177 -0.01257 0.00000 -0.00010
|
|
22 3PX 0.00000 -0.00247 0.00273 0.00000 0.00008
|
|
23 3PY 0.00000 0.00273 0.00068 0.00000 -0.00005
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 4 H 1S 0.00000 -0.05839 -0.03371 0.00000 -0.00069
|
|
26 2S 0.00000 -0.02177 -0.01257 0.00000 -0.00010
|
|
27 3PX 0.00000 -0.00247 -0.00273 0.00000 -0.00008
|
|
28 3PY 0.00000 -0.00273 0.00068 0.00000 -0.00005
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00056
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00056
|
|
15 2 H 1S 0.00000 0.00000 -0.00890 0.00000 0.18268
|
|
16 2S 0.00000 0.00000 -0.00332 0.00000 0.05865
|
|
17 3PX 0.00000 0.00000 0.00000 -0.00030 0.00000
|
|
18 3PY 0.00000 0.00000 0.00053 0.00000 -0.01427
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 3 H 1S 0.00000 0.00000 0.00445 -0.00771 -0.02798
|
|
21 2S 0.00000 0.00000 0.00166 -0.00287 -0.01988
|
|
22 3PX 0.00000 0.00000 -0.00036 0.00033 0.00065
|
|
23 3PY 0.00000 0.00000 -0.00009 -0.00036 0.00434
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 4 H 1S 0.00000 0.00000 0.00445 0.00771 -0.02798
|
|
26 2S 0.00000 0.00000 0.00166 0.00287 -0.01988
|
|
27 3PX 0.00000 0.00000 0.00036 0.00033 -0.00065
|
|
28 3PY 0.00000 0.00000 -0.00009 0.00036 0.00434
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 0.02046
|
|
17 3PX 0.00000 0.00016
|
|
18 3PY -0.00401 0.00000 0.00131
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000
|
|
20 3 H 1S -0.01988 0.00408 -0.00161 0.00000 0.18268
|
|
21 2S -0.00882 0.00152 0.00071 0.00000 0.05865
|
|
22 3PX 0.00137 -0.00017 0.00035 0.00000 -0.01236
|
|
23 3PY 0.00097 0.00019 -0.00049 0.00000 0.00713
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 4 H 1S -0.01988 -0.00408 -0.00161 0.00000 -0.02798
|
|
26 2S -0.00882 -0.00152 0.00071 0.00000 -0.01988
|
|
27 3PX -0.00137 -0.00017 -0.00035 0.00000 0.00343
|
|
28 3PY 0.00097 -0.00019 -0.00049 0.00000 -0.00273
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 2S 0.02046
|
|
22 3PX -0.00348 0.00102
|
|
23 3PY 0.00201 -0.00050 0.00045
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000
|
|
25 4 H 1S -0.01988 -0.00343 -0.00273 0.00000 0.18268
|
|
26 2S -0.00882 -0.00015 -0.00167 0.00000 0.05865
|
|
27 3PX 0.00015 -0.00065 0.00008 0.00000 0.01236
|
|
28 3PY -0.00167 -0.00008 -0.00002 0.00000 0.00713
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29
|
|
26 2S 0.02046
|
|
27 3PX 0.00348 0.00102
|
|
28 3PY 0.00201 0.00050 0.00045
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06221
|
|
2 2S -0.02213 0.28004
|
|
3 3S -0.02252 0.17579 0.17308
|
|
4 4PX 0.00000 0.00000 0.00000 0.36444
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.36444
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.08153 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08153
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S -0.00428 0.05292 0.05597 0.00000 0.12756
|
|
16 2S -0.00083 0.01092 0.01331 0.00000 0.02493
|
|
17 3PX 0.00000 0.00000 0.00000 0.00244 0.00000
|
|
18 3PY -0.00122 0.00864 0.00408 0.00000 0.00792
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 3 H 1S -0.00428 0.05292 0.05597 0.09567 0.03189
|
|
21 2S -0.00083 0.01092 0.01331 0.01870 0.00623
|
|
22 3PX -0.00092 0.00648 0.00306 0.00296 0.00359
|
|
23 3PY -0.00031 0.00216 0.00102 0.00359 0.00022
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 4 H 1S -0.00428 0.05292 0.05597 0.09567 0.03189
|
|
26 2S -0.00083 0.01092 0.01331 0.01870 0.00623
|
|
27 3PX -0.00092 0.00648 0.00306 0.00296 0.00359
|
|
28 3PY -0.00031 0.00216 0.00102 0.00359 0.00022
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.35921
|
|
7 5PX 0.00000 0.06474
|
|
8 5PY 0.00000 0.00000 0.06474
|
|
9 5PZ 0.16625 0.00000 0.00000 0.27312
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 H 1S 0.00000 0.00000 0.07603 0.00000 0.00028
|
|
16 2S 0.00000 0.00000 0.02666 0.00000 0.00001
|
|
17 3PX 0.00000 0.00133 0.00000 0.00000 0.00000
|
|
18 3PY 0.00000 0.00000 0.00011 0.00000 0.00002
|
|
19 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000
|
|
20 3 H 1S 0.00000 0.05702 0.01901 0.00000 0.00028
|
|
21 2S 0.00000 0.01999 0.00666 0.00000 0.00001
|
|
22 3PX 0.00000 -0.00031 0.00073 0.00000 0.00001
|
|
23 3PY 0.00000 0.00073 0.00030 0.00000 0.00000
|
|
24 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000
|
|
25 4 H 1S 0.00000 0.05702 0.01901 0.00000 0.00028
|
|
26 2S 0.00000 0.01999 0.00666 0.00000 0.00001
|
|
27 3PX 0.00000 -0.00031 0.00073 0.00000 0.00001
|
|
28 3PY 0.00000 0.00073 0.00030 0.00000 0.00000
|
|
29 3PZ 0.00266 0.00000 0.00000 0.00301 0.00000
|
|
11 12 13 14 15
|
|
11 6D+1 0.00000
|
|
12 6D-1 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00113
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00113
|
|
15 2 H 1S 0.00000 0.00000 0.00626 0.00000 0.36535
|
|
16 2S 0.00000 0.00000 0.00045 0.00000 0.08033
|
|
17 3PX 0.00000 0.00000 0.00000 -0.00027 0.00000
|
|
18 3PY 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 3 H 1S 0.00000 0.00000 0.00156 0.00469 -0.00245
|
|
21 2S 0.00000 0.00000 0.00011 0.00034 -0.00801
|
|
22 3PX 0.00000 0.00000 -0.00010 0.00014 -0.00004
|
|
23 3PY 0.00000 0.00000 -0.00007 -0.00010 0.00043
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 4 H 1S 0.00000 0.00000 0.00156 0.00469 -0.00245
|
|
26 2S 0.00000 0.00000 0.00011 0.00034 -0.00801
|
|
27 3PX 0.00000 0.00000 -0.00010 0.00014 -0.00004
|
|
28 3PY 0.00000 0.00000 -0.00007 -0.00010 0.00043
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 2S 0.04092
|
|
17 3PX 0.00000 0.00032
|
|
18 3PY 0.00000 0.00000 0.00262
|
|
19 3PZ 0.00000 0.00000 0.00000 0.00038
|
|
20 3 H 1S -0.00801 0.00023 0.00016 0.00000 0.36535
|
|
21 2S -0.00822 0.00021 -0.00017 0.00000 0.08033
|
|
22 3PX -0.00019 0.00000 0.00003 0.00000 0.00000
|
|
23 3PY 0.00023 0.00002 0.00006 0.00000 0.00000
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 4 H 1S -0.00801 0.00023 0.00016 0.00000 -0.00245
|
|
26 2S -0.00822 0.00021 -0.00017 0.00000 -0.00801
|
|
27 3PX -0.00019 0.00000 0.00003 0.00000 0.00039
|
|
28 3PY 0.00023 0.00002 0.00006 0.00000 0.00000
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 2S 0.04092
|
|
22 3PX 0.00000 0.00205
|
|
23 3PY 0.00000 0.00000 0.00089
|
|
24 3PZ 0.00000 0.00000 0.00000 0.00038
|
|
25 4 H 1S -0.00801 0.00039 0.00000 0.00000 0.36535
|
|
26 2S -0.00822 0.00004 0.00000 0.00000 0.08033
|
|
27 3PX 0.00004 0.00011 0.00000 0.00000 0.00000
|
|
28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29
|
|
26 2S 0.04092
|
|
27 3PX 0.00000 0.00205
|
|
28 3PY 0.00000 0.00000 0.00089
|
|
29 3PZ 0.00000 0.00000 0.00000 0.00038
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99857 0.99928 0.99928 0.00000
|
|
2 2S 0.65115 0.32557 0.32557 0.00000
|
|
3 3S 0.54640 0.27320 0.27320 0.00000
|
|
4 4PX 0.69024 0.34512 0.34512 0.00000
|
|
5 4PY 0.69024 0.34512 0.34512 0.00000
|
|
6 4PZ 0.53344 0.53344 0.00000 0.53344
|
|
7 5PX 0.30247 0.15123 0.15123 0.00000
|
|
8 5PY 0.30247 0.15123 0.15123 0.00000
|
|
9 5PZ 0.44839 0.44839 0.00000 0.44839
|
|
10 6D 0 0.00094 0.00047 0.00047 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.01100 0.00550 0.00550 0.00000
|
|
14 6D-2 0.01100 0.00550 0.00550 0.00000
|
|
15 2 H 1S 0.74029 0.37015 0.37015 0.00000
|
|
16 2S 0.16432 0.08216 0.08216 0.00000
|
|
17 3PX 0.00474 0.00237 0.00237 0.00000
|
|
18 3PY 0.02248 0.01124 0.01124 0.00000
|
|
19 3PZ 0.00606 0.00606 0.00000 0.00606
|
|
20 3 H 1S 0.74029 0.37015 0.37015 0.00000
|
|
21 2S 0.16432 0.08216 0.08216 0.00000
|
|
22 3PX 0.01805 0.00902 0.00902 0.00000
|
|
23 3PY 0.00918 0.00459 0.00459 0.00000
|
|
24 3PZ 0.00606 0.00606 0.00000 0.00606
|
|
25 4 H 1S 0.74029 0.37015 0.37015 0.00000
|
|
26 2S 0.16432 0.08216 0.08216 0.00000
|
|
27 3PX 0.01805 0.00902 0.00902 0.00000
|
|
28 3PY 0.00918 0.00459 0.00459 0.00000
|
|
29 3PZ 0.00606 0.00606 0.00000 0.00606
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 C 4.929216 0.419031 0.419031 0.419031
|
|
2 H 0.419031 0.570255 -0.025694 -0.025694
|
|
3 H 0.419031 -0.025694 0.570255 -0.025694
|
|
4 H 0.419031 -0.025694 -0.025694 0.570255
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 C 0.964828 0.005667 0.005667 0.005667
|
|
2 H 0.005667 0.000382 0.000004 0.000004
|
|
3 H 0.005667 0.000004 0.000382 0.000004
|
|
4 H 0.005667 0.000004 0.000004 0.000382
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C -0.186308 0.981828
|
|
2 H 0.062103 0.006057
|
|
3 H 0.062103 0.006057
|
|
4 H 0.062103 0.006057
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 29.6654
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -7.1342 YY= -7.1342 ZZ= -8.7844
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.5501 YY= 0.5501 ZZ= -1.1001
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.8449 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= -0.8449 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -14.1232 YYYY= -14.1232 ZZZZ= -9.6418 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -4.7077 XXZZ= -4.3515 YYZZ= -4.3515
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 9.656591225709D+00 E-N=-1.110120205997D+02 KE= 3.948331136257D+01
|
|
Symmetry A1 KE= 3.648055444415D+01
|
|
Symmetry A2 KE= 3.422217461037D-32
|
|
Symmetry B1 KE= 1.900186043818D+00
|
|
Symmetry B2 KE= 1.102570874606D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1')--O -11.238423 16.031573
|
|
2 (A1')--O -0.937907 1.258611
|
|
3 (E')--O -0.579479 0.950093
|
|
4 (E')--O -0.579479 0.950093
|
|
5 (A2")--O -0.373690 1.102571
|
|
6 (A1')--V 0.194536 0.652265
|
|
7 (E')--V 0.268710 0.560091
|
|
8 (E')--V 0.268710 0.560091
|
|
9 (E')--V 0.612196 1.117649
|
|
10 (E')--V 0.612196 1.117649
|
|
11 (A2")--V 0.672128 1.892833
|
|
12 (A1')--V 0.692537 1.557872
|
|
13 (E')--V 0.898356 2.140093
|
|
14 (E')--V 0.898356 2.140093
|
|
15 (A1')--V 1.056953 2.031704
|
|
16 (E")--V 1.186140 1.712264
|
|
17 (E")--V 1.186140 1.712264
|
|
18 (A2')--V 1.619810 1.986116
|
|
19 (E')--V 1.721028 2.240727
|
|
20 (E')--V 1.721028 2.240727
|
|
21 (A1')--V 1.758708 2.353467
|
|
22 (A2")--V 1.866918 2.299610
|
|
23 (E")--V 2.121601 2.539114
|
|
24 (E")--V 2.121601 2.539114
|
|
25 (E')--V 2.394258 3.059632
|
|
26 (E')--V 2.394258 3.059632
|
|
27 (A1')--V 2.793347 4.036560
|
|
28 (E')--V 2.861836 4.441580
|
|
29 (E')--V 2.861836 4.441580
|
|
Total kinetic energy from orbitals= 4.058588223718D+01
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.542413 -0.542413 1.084826
|
|
2 Atom -0.066081 0.062803 0.003277
|
|
3 Atom 0.030582 -0.033860 0.003277
|
|
4 Atom 0.030582 -0.033860 0.003277
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom -0.055808 0.000000 0.000000
|
|
4 Atom 0.055808 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.5424 -72.787 -25.972 -24.279 1.0000 0.0000 0.0000
|
|
1 C(13) Bbb -0.5424 -72.787 -25.972 -24.279 0.0000 1.0000 0.0000
|
|
Bcc 1.0848 145.573 51.944 48.558 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.0661 -35.258 -12.581 -11.761 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000
|
|
Bcc 0.0628 33.509 11.957 11.177 0.0000 1.0000 0.0000
|
|
|
|
Baa -0.0661 -35.258 -12.581 -11.761 0.5000 0.8660 0.0000
|
|
3 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000
|
|
Bcc 0.0628 33.509 11.957 11.177 0.8660 -0.5000 0.0000
|
|
|
|
Baa -0.0661 -35.258 -12.581 -11.761 -0.5000 0.8660 0.0000
|
|
4 H(1) Bbb 0.0033 1.749 0.624 0.583 0.0000 0.0000 1.0000
|
|
Bcc 0.0628 33.509 11.957 11.177 0.8660 0.5000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Mar 25 23:47:30 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H3(2)\LOOS\25-Mar-2019
|
|
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.08130823\H,
|
|
1,1.08130823,2,120.\H,1,1.08130823,2,120.,3,180.,0\\Version=ES64L-G09R
|
|
evD.01\State=2-A2"\HF=-39.5596343\MP2=-39.6905114\MP3=-39.7100379\PUHF
|
|
=-39.5596343\PMP2-0=-39.6905114\MP4SDQ=-39.7126779\CCSD=-39.7133138\CC
|
|
SD(T)=-39.7159474\RMSD=3.469e-09\PG=D03H [O(C1),3C2(H1)]\\@
|
|
|
|
|
|
MAN IS THE MEASURE OF ALL THINGS.
|
|
-- PROTAGORAS (5TH CENTURY B.C.)
|
|
Job cpu time: 0 days 0 hours 0 minutes 8.8 seconds.
|
|
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Mar 25 23:47:31 2019.
|