loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
2d8a5b1ed5
srDFT_G2/G09/Large_core/Molecules/avdz/HCl.out

1539 lines
90 KiB
Plaintext
Raw Normal View History

aug
2019-04-05 09:54:06 +02:00
Entering Gaussian System, Link 0=g09
Input=HCl.inp
Output=HCl.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-106799.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 106800.
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
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) 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=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 1.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Cl
H 1 R
Variables:
R 1.28367
NAtoms= 2 NQM= 2 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
IAtWgt= 35 1
AtmWgt= 34.9688527 1.0078250
NucSpn= 3 1
AtZEff= 0.0000000 0.0000000
NQMom= -8.1650000 0.0000000
NMagM= 0.8218740 2.7928460
AtZNuc= 17.0000000 1.0000000
Leave Link 101 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.283673
---------------------------------------------------------------------
Stoichiometry ClH
Framework group C*V[C*(HCl)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 17 0 0.000000 0.000000 0.071315
2 1 0 0.000000 0.000000 -1.212358
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 313.0853522 313.0853522
Leave Link 202 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 0.3
(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: 10 primitive shells out of 60 were deleted.
AO basis set (Overlap normalization):
Atom Cl1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.134766159317
0.1279000000D+06 0.2408031561D-03
0.1917000000D+05 0.1868281399D-02
0.4363000000D+04 0.9694154040D-02
0.1236000000D+04 0.3925828587D-01
0.4036000000D+03 0.1257356400D+00
0.1457000000D+03 0.2988351996D+00
0.5681000000D+02 0.4208754485D+00
0.2323000000D+02 0.2365405891D+00
0.6644000000D+01 0.2173229091D-01
Atom Cl1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.134766159317
0.4363000000D+04 -0.5509651144D-04
0.1236000000D+04 -0.1827052095D-03
0.4036000000D+03 -0.3349963673D-02
0.1457000000D+03 -0.1551112657D-01
0.5681000000D+02 -0.8105480450D-01
0.2323000000D+02 -0.6242986825D-01
0.6644000000D+01 0.5017502668D+00
0.2575000000D+01 0.6035924775D+00
Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.134766159317
0.4363000000D+04 -0.8775576945D-05
0.1236000000D+04 0.3255402581D-04
0.1457000000D+03 0.1779675118D-02
0.5681000000D+02 0.5055938978D-02
0.2323000000D+02 0.1351339040D-01
0.6644000000D+01 -0.1324943422D+00
0.2575000000D+01 -0.4360576759D+00
0.5371000000D+00 0.1237601371D+01
Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.134766159317
0.1938000000D+00 0.1000000000D+01
Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.134766159317
0.6080000000D-01 0.1000000000D+01
Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.134766159317
0.4176000000D+03 0.5264464995D-02
0.9833000000D+02 0.3986808520D-01
0.3104000000D+02 0.1648068774D+00
0.1119000000D+02 0.3876806852D+00
0.4249000000D+01 0.4575650195D+00
0.1624000000D+01 0.1513597742D+00
Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.134766159317
0.9833000000D+02 0.1400555738D-03
0.3104000000D+02 -0.3104349717D-02
0.1119000000D+02 -0.7983955198D-02
0.4249000000D+01 -0.4288879095D-01
0.1624000000D+01 0.1968140533D+00
0.5322000000D+00 0.8722929134D+00
Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.134766159317
0.1620000000D+00 0.1000000000D+01
Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.134766159317
0.4660000000D-01 0.1000000000D+01
Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.134766159317
0.6000000000D+00 0.1000000000D+01
Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.134766159317
0.1960000000D+00 0.1000000000D+01
Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 0.000000000000 -2.291024708397
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 0.000000000000 -2.291024708397
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -2.291024708397
0.2974000000D-01 0.1000000000D+01
Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 0.000000000000 -2.291024708397
0.7270000000D+00 0.1000000000D+01
Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 0.000000000000 -2.291024708397
0.1410000000D+00 0.1000000000D+01
There are 20 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 8 symmetry adapted cartesian basis functions of B2 symmetry.
There are 18 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 8 symmetry adapted basis functions of B2 symmetry.
36 basis functions, 92 primitive gaussians, 38 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 7.0080237444 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= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 36 RedAO= T EigKep= 4.64D-03 NBF= 18 2 8 8
NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 8 8
Leave Link 302 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 3.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:05:38 2019, MaxMem= 13421772800 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 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= -459.645437999353
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Thu Apr 4 19:05:39 2019, MaxMem= 13421772800 cpu: 4.1
(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=1095839.
IVT= 24138 IEndB= 24138 NGot= 13421772800 MDV= 13421623689
LenX= 13421623689 LenY= 13421621804
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= 666 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -460.081535704177
DIIS: error= 2.70D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -460.081535704177 IErMin= 1 ErrMin= 2.70D-02
ErrMax= 2.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-02 BMatP= 4.27D-02
IDIUse=3 WtCom= 7.30D-01 WtEn= 2.70D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.546 Goal= None Shift= 0.000
GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.57D-03 MaxDP=3.83D-02 OVMax= 2.25D-02
Cycle 2 Pass 1 IDiag 1:
E= -460.092273202048 Delta-E= -0.010737497871 Rises=F Damp=F
DIIS: error= 1.71D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -460.092273202048 IErMin= 2 ErrMin= 1.71D-03
ErrMax= 1.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-04 BMatP= 4.27D-02
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.71D-02
Coeff-Com: -0.352D-01 0.104D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.346D-01 0.103D+01
Gap= 0.515 Goal= None Shift= 0.000
RMSDP=5.36D-04 MaxDP=4.29D-03 DE=-1.07D-02 OVMax= 7.12D-03
Cycle 3 Pass 1 IDiag 1:
E= -460.092555127723 Delta-E= -0.000281925675 Rises=F Damp=F
DIIS: error= 7.96D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -460.092555127723 IErMin= 3 ErrMin= 7.96D-04
ErrMax= 7.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-05 BMatP= 1.91D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.96D-03
Coeff-Com: -0.296D-02 0.751D-01 0.928D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.293D-02 0.745D-01 0.928D+00
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=1.46D-04 MaxDP=2.09D-03 DE=-2.82D-04 OVMax= 2.83D-03
Cycle 4 Pass 1 IDiag 1:
E= -460.092586210053 Delta-E= -0.000031082330 Rises=F Damp=F
DIIS: error= 2.91D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -460.092586210053 IErMin= 4 ErrMin= 2.91D-04
ErrMax= 2.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 1.88D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.91D-03
Coeff-Com: 0.254D-02-0.114D+00-0.542D-01 0.117D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.254D-02-0.114D+00-0.540D-01 0.117D+01
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=6.38D-05 MaxDP=4.80D-04 DE=-3.11D-05 OVMax= 1.10D-03
Cycle 5 Pass 1 IDiag 1:
E= -460.092592255551 Delta-E= -0.000006045498 Rises=F Damp=F
DIIS: error= 6.55D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -460.092592255551 IErMin= 5 ErrMin= 6.55D-05
ErrMax= 6.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-08 BMatP= 2.10D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.389D-03 0.264D-01-0.422D-02-0.354D+00 0.133D+01
Coeff: -0.389D-03 0.264D-01-0.422D-02-0.354D+00 0.133D+01
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=1.85D-05 MaxDP=1.63D-04 DE=-6.05D-06 OVMax= 3.66D-04
Cycle 6 Pass 1 IDiag 1:
E= -460.092592537563 Delta-E= -0.000000282012 Rises=F Damp=F
DIIS: error= 1.11D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -460.092592537563 IErMin= 6 ErrMin= 1.11D-05
ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-09 BMatP= 7.90D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.402D-04 0.223D-02 0.554D-02-0.262D-01-0.113D+00 0.113D+01
Coeff: -0.402D-04 0.223D-02 0.554D-02-0.262D-01-0.113D+00 0.113D+01
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=2.88D-06 MaxDP=2.78D-05 DE=-2.82D-07 OVMax= 4.93D-05
Cycle 7 Pass 1 IDiag 1:
E= -460.092592545086 Delta-E= -0.000000007524 Rises=F Damp=F
DIIS: error= 1.41D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -460.092592545086 IErMin= 7 ErrMin= 1.41D-06
ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.61D-11 BMatP= 2.74D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.848D-05-0.882D-03 0.716D-03 0.122D-01-0.617D-01 0.693D-01
Coeff-Com: 0.980D+00
Coeff: 0.848D-05-0.882D-03 0.716D-03 0.122D-01-0.617D-01 0.693D-01
Coeff: 0.980D+00
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=3.98D-07 MaxDP=3.98D-06 DE=-7.52D-09 OVMax= 6.36D-06
Cycle 8 Pass 1 IDiag 1:
E= -460.092592545198 Delta-E= -0.000000000112 Rises=F Damp=F
DIIS: error= 1.29D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -460.092592545198 IErMin= 8 ErrMin= 1.29D-07
ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-13 BMatP= 6.61D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.887D-06 0.101D-03-0.242D-03-0.129D-02 0.105D-01-0.240D-01
Coeff-Com: -0.134D+00 0.115D+01
Coeff: -0.887D-06 0.101D-03-0.242D-03-0.129D-02 0.105D-01-0.240D-01
Coeff: -0.134D+00 0.115D+01
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=4.95D-08 MaxDP=6.12D-07 DE=-1.12D-10 OVMax= 5.13D-07
Cycle 9 Pass 1 IDiag 1:
E= -460.092592545199 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.15D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -460.092592545199 IErMin= 9 ErrMin= 2.15D-08
ErrMax= 2.15D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 5.74D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.145D-06-0.210D-04 0.627D-04 0.282D-03-0.261D-02 0.649D-02
Coeff-Com: 0.318D-01-0.374D+00 0.134D+01
Coeff: 0.145D-06-0.210D-04 0.627D-04 0.282D-03-0.261D-02 0.649D-02
Coeff: 0.318D-01-0.374D+00 0.134D+01
Gap= 0.512 Goal= None Shift= 0.000
RMSDP=8.25D-09 MaxDP=9.32D-08 DE=-7.39D-13 OVMax= 1.22D-07
SCF Done: E(ROHF) = -460.092592545 A.U. after 9 cycles
NFock= 9 Conv=0.82D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 4.600579396534D+02 PE=-1.109753142828D+03 EE= 1.825945868849D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 19:05:39 2019, MaxMem= 13421772800 cpu: 7.5
(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>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.88D-04
Largest core mixing into a valence orbital is 1.43D-04
Largest valence mixing into a core orbital is 2.88D-04
Largest core mixing into a valence orbital is 1.43D-04
Range of M.O.s used for correlation: 6 36
NBasis= 36 NAE= 9 NBE= 9 NFC= 5 NFV= 0
NROrb= 31 NOA= 4 NOB= 4 NVA= 27 NVB= 27
Singles contribution to E2= -0.2815426697D-15
Leave Link 801 at Thu Apr 4 19:05:39 2019, MaxMem= 13421772800 cpu: 4.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 13421573109
LASXX= 13853 LTotXX= 13853 LenRXX= 13853
LTotAB= 15942 MaxLAS= 91884 LenRXY= 91884
NonZer= 97836 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 826633
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
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= 2 MOrb= 4 LenV= 13421573109
LASXX= 13853 LTotXX= 13853 LenRXX= 91884
LTotAB= 12122 MaxLAS= 91884 LenRXY= 12122
NonZer= 97836 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 824902
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 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.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.8165679595D-02 E2= -0.1997171245D-01
alpha-beta T2 = 0.4614784284D-01 E2= -0.1192757343D+00
beta-beta T2 = 0.8165679595D-02 E2= -0.1997171245D-01
ANorm= 0.1030766318D+01
E2 = -0.1592191592D+00 EUMP2 = -0.46025181170442D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.46009259255D+03 E(PMP2)= -0.46025181170D+03
Leave Link 804 at Thu Apr 4 19:05:39 2019, MaxMem= 13421772800 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 5 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=1046017.
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= 666 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= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.19724829D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.9455891D-02 conv= 1.00D-05.
RLE energy= -0.1558204567
E3= -0.16251995D-01 EROMP3= -0.46026806370D+03
E4(SDQ)= -0.27996313D-03 ROMP4(SDQ)= -0.46026834366D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.15574633 E(Corr)= -460.24833887
NORM(A)= 0.10293333D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.5040338D-01 conv= 1.00D-05.
RLE energy= -0.1607610571
DE(Corr)= -0.17178010 E(CORR)= -460.26437264 Delta=-1.60D-02
NORM(A)= 0.10312079D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1474646D-01 conv= 1.00D-05.
RLE energy= -0.1668008648
DE(Corr)= -0.17266659 E(CORR)= -460.26525914 Delta=-8.86D-04
NORM(A)= 0.10338607D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.8608257D-02 conv= 1.00D-05.
RLE energy= -0.1748227468
DE(Corr)= -0.17390072 E(CORR)= -460.26649326 Delta=-1.23D-03
NORM(A)= 0.10378146D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.7445717D-03 conv= 1.00D-05.
RLE energy= -0.1756113274
DE(Corr)= -0.17552808 E(CORR)= -460.26812062 Delta=-1.63D-03
NORM(A)= 0.10382447D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.1067381D-04 conv= 1.00D-05.
RLE energy= -0.1756984203
DE(Corr)= -0.17568137 E(CORR)= -460.26827392 Delta=-1.53D-04
NORM(A)= 0.10382934D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.7511233D-05 conv= 1.00D-05.
RLE energy= -0.1756993727
DE(Corr)= -0.17569917 E(CORR)= -460.26829171 Delta=-1.78D-05
NORM(A)= 0.10382942D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.4035481D-05 conv= 1.00D-05.
RLE energy= -0.1756994481
DE(Corr)= -0.17569947 E(CORR)= -460.26829202 Delta=-3.05D-07
NORM(A)= 0.10382942D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.2862895D-06 conv= 1.00D-05.
RLE energy= -0.1756993958
DE(Corr)= -0.17569940 E(CORR)= -460.26829195 Delta= 6.79D-08
NORM(A)= 0.10382942D+01
CI/CC converged in 9 iterations to DelEn= 6.79D-08 Conv= 1.00D-07 ErrA1= 5.29D-06 Conv= 1.00D-05
Largest amplitude= 4.57D-02
Time for triples= 626.17 seconds.
T4(CCSD)= -0.40253380D-02
T5(CCSD)= 0.58577392D-04
CCSD(T)= -0.46027225871D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:06:12 2019, MaxMem= 13421772800 cpu: 753.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
The electronic state is 1-SG.
Alpha occ. eigenvalues -- -104.85127 -10.57693 -8.04484 -8.04133 -8.04133
Alpha occ. eigenvalues -- -1.11811 -0.62476 -0.47722 -0.47722
Alpha virt. eigenvalues -- 0.03507 0.12598 0.13819 0.13819 0.18012
Alpha virt. eigenvalues -- 0.21465 0.31919 0.31919 0.47142 0.47142
Alpha virt. eigenvalues -- 0.49173 0.57500 0.60796 0.60796 0.89388
Alpha virt. eigenvalues -- 0.92358 0.92358 1.03226 1.38594 1.38594
Alpha virt. eigenvalues -- 1.38621 1.38621 1.44958 1.78527 1.85675
Alpha virt. eigenvalues -- 1.85675 2.42324
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -104.85127 -10.57693 -8.04484 -8.04133 -8.04133
1 1 Cl 1S 1.00144 -0.27900 -0.00149 0.00000 0.00000
2 2S -0.00489 1.03826 0.00530 0.00000 0.00000
3 3S 0.00110 0.04077 -0.00111 0.00000 0.00000
4 4S -0.00157 -0.03048 0.00127 0.00000 0.00000
5 5S -0.00028 -0.00431 0.00015 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99975
7 6PY 0.00000 0.00000 0.00000 0.99975 0.00000
8 6PZ -0.00004 -0.00465 0.99913 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00030
10 7PY 0.00000 0.00000 0.00000 0.00030 0.00000
11 7PZ -0.00006 -0.00215 0.00224 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00184
13 8PY 0.00000 0.00000 0.00000 0.00184 0.00000
14 8PZ 0.00061 0.01114 0.00026 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00048
16 9PY 0.00000 0.00000 0.00000 -0.00048 0.00000
17 9PZ 0.00009 0.00152 -0.00025 0.00000 0.00000
18 10D 0 0.00004 0.00101 -0.00038 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00026
20 10D-1 0.00000 0.00000 0.00000 -0.00026 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00017 -0.00318 0.00043 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00006
25 11D-1 0.00000 0.00000 0.00000 0.00006 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00007 0.00123 -0.00088 0.00000 0.00000
29 2S 0.00114 0.02033 -0.00058 0.00000 0.00000
30 3S 0.00003 0.00041 -0.00008 0.00000 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00012
32 4PY 0.00000 0.00000 0.00000 0.00012 0.00000
33 4PZ -0.00004 -0.00078 -0.00034 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 -0.00023
35 5PY 0.00000 0.00000 0.00000 -0.00023 0.00000
36 5PZ 0.00051 0.00894 -0.00026 0.00000 0.00000
6 7 8 9 10
O O O O V
Eigenvalues -- -1.11811 -0.62476 -0.47722 -0.47722 0.03507
1 1 Cl 1S 0.07981 0.02317 0.00000 0.00000 -0.01167
2 2S -0.28559 -0.08626 0.00000 0.00000 0.04046
3 3S 0.48251 0.14572 0.00000 0.00000 -0.08001
4 4S 0.48771 0.25269 0.00000 0.00000 -0.23782
5 5S 0.00917 0.06214 0.00000 0.00000 -1.51357
6 6PX 0.00000 0.00000 0.00000 -0.26534 0.00000
7 6PY 0.00000 0.00000 -0.26534 0.00000 0.00000
8 6PZ 0.03134 -0.21909 0.00000 0.00000 -0.03638
9 7PX 0.00000 0.00000 0.00000 0.64775 0.00000
10 7PY 0.00000 0.00000 0.64775 0.00000 0.00000
11 7PZ -0.05943 0.50993 0.00000 0.00000 0.08088
12 8PX 0.00000 0.00000 0.00000 0.46810 0.00000
13 8PY 0.00000 0.00000 0.46810 0.00000 0.00000
14 8PZ -0.01118 0.26539 0.00000 0.00000 0.34675
15 9PX 0.00000 0.00000 0.00000 0.03365 0.00000
16 9PY 0.00000 0.00000 0.03365 0.00000 0.00000
17 9PZ -0.00003 -0.00558 0.00000 0.00000 0.53448
18 10D 0 0.01684 -0.05303 0.00000 0.00000 0.01309
19 10D+1 0.00000 0.00000 0.00000 -0.01209 0.00000
20 10D-1 0.00000 0.00000 -0.01209 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.01008 -0.00556 0.00000 0.00000 -0.07133
24 11D+1 0.00000 0.00000 0.00000 -0.00820 0.00000
25 11D-1 0.00000 0.00000 -0.00820 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.18571 -0.36629 0.00000 0.00000 0.04243
29 2S 0.00752 -0.13627 0.00000 0.00000 0.73133
30 3S 0.00432 -0.01506 0.00000 0.00000 1.91441
31 4PX 0.00000 0.00000 0.00000 0.02092 0.00000
32 4PY 0.00000 0.00000 0.02092 0.00000 0.00000
33 4PZ 0.02971 -0.03397 0.00000 0.00000 -0.01188
34 5PX 0.00000 0.00000 0.00000 0.01463 0.00000
35 5PY 0.00000 0.00000 0.01463 0.00000 0.00000
36 5PZ -0.00450 -0.00710 0.00000 0.00000 0.22892
11 12 13 14 15
V V V V V
Eigenvalues -- 0.12598 0.13819 0.13819 0.18012 0.21465
1 1 Cl 1S -0.00714 0.00000 0.00000 -0.02161 -0.01572
2 2S 0.05475 0.00000 0.00000 0.06456 0.04225
3 3S -0.00556 0.00000 0.00000 -0.16451 -0.12595
4 4S -0.45785 0.00000 0.00000 0.04128 0.05461
5 5S -0.65265 0.00000 0.00000 2.20126 4.70005
6 6PX 0.00000 0.00000 0.06835 0.00000 0.00000
7 6PY 0.00000 0.06835 0.00000 0.00000 0.00000
8 6PZ 0.03181 0.00000 0.00000 -0.12446 0.04744
9 7PX 0.00000 0.00000 -0.14576 0.00000 0.00000
10 7PY 0.00000 -0.14576 0.00000 0.00000 0.00000
11 7PZ -0.06935 0.00000 0.00000 0.32413 -0.06030
12 8PX 0.00000 0.00000 -0.46264 0.00000 0.00000
13 8PY 0.00000 -0.46264 0.00000 0.00000 0.00000
14 8PZ -0.02504 0.00000 0.00000 -0.08276 -1.42737
15 9PX 0.00000 0.00000 1.24614 0.00000 0.00000
16 9PY 0.00000 1.24614 0.00000 0.00000 0.00000
17 9PZ 1.54805 0.00000 0.00000 -0.60583 -1.23893
18 10D 0 0.04954 0.00000 0.00000 0.05059 -0.09982
19 10D+1 0.00000 0.00000 0.01349 0.00000 0.00000
20 10D-1 0.00000 0.01349 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.08558 0.00000 0.00000 0.23504 0.23631
24 11D+1 0.00000 0.00000 -0.03919 0.00000 0.00000
25 11D-1 0.00000 -0.03919 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.08177 0.00000 0.00000 0.22069 -0.18518
29 2S 1.06628 0.00000 0.00000 -0.53797 -3.40525
30 3S 0.41773 0.00000 0.00000 -1.57078 -1.72200
31 4PX 0.00000 0.00000 0.00731 0.00000 0.00000
32 4PY 0.00000 0.00731 0.00000 0.00000 0.00000
33 4PZ 0.01615 0.00000 0.00000 -0.01280 -0.02389
34 5PX 0.00000 0.00000 -0.09531 0.00000 0.00000
35 5PY 0.00000 -0.09531 0.00000 0.00000 0.00000
36 5PZ 0.13808 0.00000 0.00000 -0.93088 -0.84188
16 17 18 19 20
V V V V V
Eigenvalues -- 0.31919 0.31919 0.47142 0.47142 0.49173
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.01068
2 2S 0.00000 0.00000 0.00000 0.00000 0.06383
3 3S 0.00000 0.00000 0.00000 0.00000 -0.03868
4 4S 0.00000 0.00000 0.00000 0.00000 -1.11921
5 5S 0.00000 0.00000 0.00000 0.00000 0.68106
6 6PX 0.02970 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.02970 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.01948
9 7PX -0.05755 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.05755 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.03296
12 8PX -0.52189 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -0.52189 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.50179
15 9PX -0.32361 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.32361 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.82455
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.15567
19 10D+1 -0.13257 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.13257 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.12419 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.12419 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.73118
24 11D+1 -0.03591 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -0.03591 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.92125 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.92125 0.00000
28 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.38526
29 2S 0.00000 0.00000 0.00000 0.00000 -0.60168
30 3S 0.00000 0.00000 0.00000 0.00000 0.04613
31 4PX -0.00600 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 -0.00600 0.00000 0.00000 0.00000
33 4PZ 0.00000 0.00000 0.00000 0.00000 -0.04620
34 5PX 1.24798 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 1.24798 0.00000 0.00000 0.00000
36 5PZ 0.00000 0.00000 0.00000 0.00000 1.27807
21 22 23 24 25
V V V V V
Eigenvalues -- 0.57500 0.60796 0.60796 0.89388 0.92358
1 1 Cl 1S -0.00955 0.00000 0.00000 0.00192 0.00000
2 2S 0.25906 0.00000 0.00000 0.06901 0.00000
3 3S 0.25072 0.00000 0.00000 0.11374 0.00000
4 4S -4.70736 0.00000 0.00000 -1.51254 0.00000
5 5S -5.40975 0.00000 0.00000 -1.45231 0.00000
6 6PX 0.00000 0.00000 0.04552 0.00000 0.00000
7 6PY 0.00000 0.04552 0.00000 0.00000 0.30306
8 6PZ -0.07237 0.00000 0.00000 0.26248 0.00000
9 7PX 0.00000 0.00000 -0.14073 0.00000 0.00000
10 7PY 0.00000 -0.14073 0.00000 0.00000 -1.28495
11 7PZ 0.15571 0.00000 0.00000 -1.04848 0.00000
12 8PX 0.00000 0.00000 -0.42434 0.00000 0.00000
13 8PY 0.00000 -0.42434 0.00000 0.00000 1.79446
14 8PZ 3.62439 0.00000 0.00000 2.23398 0.00000
15 9PX 0.00000 0.00000 -0.45591 0.00000 0.00000
16 9PY 0.00000 -0.45591 0.00000 0.00000 -0.47910
17 9PZ 1.42570 0.00000 0.00000 0.04968 0.00000
18 10D 0 -0.04130 0.00000 0.00000 -0.18524 0.00000
19 10D+1 0.00000 0.00000 0.12199 0.00000 0.00000
20 10D-1 0.00000 0.12199 0.00000 0.00000 -0.06095
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.96145 0.00000 0.00000 0.23340 0.00000
24 11D+1 0.00000 0.00000 1.29319 0.00000 0.00000
25 11D-1 0.00000 1.29319 0.00000 0.00000 -0.27201
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.08232 0.00000 0.00000 -0.74877 0.00000
29 2S 8.99729 0.00000 0.00000 3.40568 0.00000
30 3S 1.39750 0.00000 0.00000 0.05845 0.00000
31 4PX 0.00000 0.00000 -0.03288 0.00000 0.00000
32 4PY 0.00000 -0.03288 0.00000 0.00000 -0.02574
33 4PZ 0.02282 0.00000 0.00000 0.24158 0.00000
34 5PX 0.00000 0.00000 1.44332 0.00000 0.00000
35 5PY 0.00000 1.44332 0.00000 0.00000 -0.48325
36 5PZ 4.03477 0.00000 0.00000 1.04164 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 0.92358 1.03226 1.38594 1.38594 1.38621
1 1 Cl 1S 0.00000 0.07036 0.00000 0.00000 0.00000
2 2S 0.00000 0.11723 0.00000 0.00000 0.00000
3 3S 0.00000 1.05713 0.00000 0.00000 0.00000
4 4S 0.00000 -1.05243 0.00000 0.00000 0.00000
5 5S 0.00000 2.16121 0.00000 0.00000 0.00000
6 6PX 0.30306 0.00000 0.00000 0.00000 -0.00729
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.11458 0.00000 0.00000 0.00000
9 7PX -1.28495 0.00000 0.00000 0.00000 0.06956
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.60990 0.00000 0.00000 0.00000
12 8PX 1.79446 0.00000 0.00000 0.00000 -0.39452
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -1.91467 0.00000 0.00000 0.00000
15 9PX -0.47910 0.00000 0.00000 0.00000 -0.05507
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.15018 0.00000 0.00000 0.00000
18 10D 0 0.00000 -0.07075 0.00000 0.00000 0.00000
19 10D+1 -0.06095 0.00000 0.00000 0.00000 -1.13141
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 1.23658 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 1.23658 0.00000
23 11D 0 0.00000 1.08205 0.00000 0.00000 0.00000
24 11D+1 -0.27201 0.00000 0.00000 0.00000 1.20722
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.83418 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 -0.83418 0.00000
28 2 H 1S 0.00000 -1.09291 0.00000 0.00000 0.00000
29 2S 0.00000 -1.32105 0.00000 0.00000 0.00000
30 3S 0.00000 -0.62911 0.00000 0.00000 0.00000
31 4PX -0.02574 0.00000 0.00000 0.00000 0.42208
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PZ 0.00000 0.02562 0.00000 0.00000 0.00000
34 5PX -0.48325 0.00000 0.00000 0.00000 0.41755
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PZ 0.00000 -0.27807 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 1.38621 1.44958 1.78527 1.85675 1.85675
1 1 Cl 1S 0.00000 0.00889 -0.14331 0.00000 0.00000
2 2S 0.00000 0.10739 -0.81324 0.00000 0.00000
3 3S 0.00000 0.25862 -2.98404 0.00000 0.00000
4 4S 0.00000 -1.32005 8.69041 0.00000 0.00000
5 5S 0.00000 -1.79898 3.08192 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.03286 0.00000
7 6PY -0.00729 0.00000 0.00000 0.00000 0.03286
8 6PZ 0.00000 -0.00159 -0.08019 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.11170 0.00000
10 7PY 0.06956 0.00000 0.00000 0.00000 -0.11170
11 7PZ 0.00000 -0.02711 0.56901 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.13094 0.00000
13 8PY -0.39452 0.00000 0.00000 0.00000 0.13094
14 8PZ 0.00000 1.27088 -5.17581 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.19908 0.00000
16 9PY -0.05507 0.00000 0.00000 0.00000 0.19908
17 9PZ 0.00000 0.68871 -0.62752 0.00000 0.00000
18 10D 0 0.00000 1.13979 0.05540 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.63891 0.00000
20 10D-1 -1.13141 0.00000 0.00000 0.00000 0.63891
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -1.28613 1.55275 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.34420 0.00000
25 11D-1 1.20722 0.00000 0.00000 0.00000 -0.34420
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.13715 -1.29973 0.00000 0.00000
29 2S 0.00000 3.11048 -8.33970 0.00000 0.00000
30 3S 0.00000 0.33779 -0.54334 0.00000 0.00000
31 4PX 0.00000 0.00000 0.00000 1.10329 0.00000
32 4PY 0.42208 0.00000 0.00000 0.00000 1.10329
33 4PZ 0.00000 0.31794 -0.15782 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 -0.71047 0.00000
35 5PY 0.41755 0.00000 0.00000 0.00000 -0.71047
36 5PZ 0.00000 0.56412 -3.57592 0.00000 0.00000
36
V
Eigenvalues -- 2.42324
1 1 Cl 1S -0.01527
2 2S 0.13725
3 3S -0.03800
4 4S -1.02252
5 5S 0.21755
6 6PX 0.00000
7 6PY 0.00000
8 6PZ -0.18424
9 7PX 0.00000
10 7PY 0.00000
11 7PZ 0.87962
12 8PX 0.00000
13 8PY 0.00000
14 8PZ 0.39984
15 9PX 0.00000
16 9PY 0.00000
17 9PZ -0.02654
18 10D 0 -0.95600
19 10D+1 0.00000
20 10D-1 0.00000
21 10D+2 0.00000
22 10D-2 0.00000
23 11D 0 0.05184
24 11D+1 0.00000
25 11D-1 0.00000
26 11D+2 0.00000
27 11D-2 0.00000
28 2 H 1S 0.84291
29 2S 0.50124
30 3S -0.20339
31 4PX 0.00000
32 4PY 0.00000
33 4PZ 1.52824
34 5PX 0.00000
35 5PY 0.00000
36 5PZ -0.12463
Alpha Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08764
2 2S -0.31937 1.16704
3 3S 0.03161 -0.10805 0.25572
4 4S 0.05171 -0.19272 0.27090 0.30265
5 5S 0.00310 -0.01245 0.01330 0.02030 0.00396
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00280 0.01041 -0.01810 -0.03867 -0.01316
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00761 -0.02923 0.04554 0.09994 0.03115
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00276 -0.00813 0.03373 0.06127 0.01634
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00047 0.00207 -0.00076 -0.00147 -0.00035
18 10D 0 -0.00013 0.00081 0.00044 -0.00522 -0.00315
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00021 0.00006 -0.00580 -0.00622 -0.00042
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00606 -0.02017 0.03628 -0.00203 -0.02106
29 2S -0.00709 0.03071 -0.01540 -0.03139 -0.00849
30 3S -0.00008 0.00049 -0.00009 -0.00171 -0.00090
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PZ 0.00177 -0.00637 0.00935 0.00593 -0.00184
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PZ -0.00251 0.01118 -0.00284 -0.00426 -0.00052
6 7 8 9 10
6 6PX 1.06990
7 6PY 0.00000 1.06990
8 6PZ 0.00000 0.00000 1.04726
9 7PX -0.17157 0.00000 0.00000 0.41958
10 7PY 0.00000 -0.17157 0.00000 0.00000 0.41958
11 7PZ 0.00000 0.00000 -0.11134 0.00000 0.00000
12 8PX -0.12236 0.00000 0.00000 0.30321 0.00000
13 8PY 0.00000 -0.12236 0.00000 0.00000 0.30321
14 8PZ 0.00000 0.00000 -0.05829 0.00000 0.00000
15 9PX -0.00940 0.00000 0.00000 0.02180 0.00000
16 9PY 0.00000 -0.00940 0.00000 0.00000 0.02180
17 9PZ 0.00000 0.00000 0.00097 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.01176 0.00000 0.00000
19 10D+1 0.00294 0.00000 0.00000 -0.00783 0.00000
20 10D-1 0.00000 0.00294 0.00000 0.00000 -0.00783
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00135 0.00000 0.00000
24 11D+1 0.00224 0.00000 0.00000 -0.00531 0.00000
25 11D-1 0.00000 0.00224 0.00000 0.00000 -0.00531
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.00000 0.08518 0.00000 0.00000
29 2S 0.00000 0.00000 0.02941 0.00000 0.00000
30 3S 0.00000 0.00000 0.00335 0.00000 0.00000
31 4PX -0.00543 0.00000 0.00000 0.01355 0.00000
32 4PY 0.00000 -0.00543 0.00000 0.00000 0.01355
33 4PZ 0.00000 0.00000 0.00804 0.00000 0.00000
34 5PX -0.00411 0.00000 0.00000 0.00947 0.00000
35 5PY 0.00000 -0.00411 0.00000 0.00000 0.00947
36 5PZ 0.00000 0.00000 0.00111 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.26357
12 8PX 0.00000 0.21912
13 8PY 0.00000 0.00000 0.21912
14 8PZ 0.13597 0.00000 0.00000 0.07068
15 9PX 0.00000 0.01575 0.00000 0.00000 0.00113
16 9PY 0.00000 0.00000 0.01575 0.00000 0.00000
17 9PZ -0.00285 0.00000 0.00000 -0.00146 0.00000
18 10D 0 -0.02804 0.00000 0.00000 -0.01425 0.00000
19 10D+1 0.00000 -0.00566 0.00000 0.00000 -0.00041
20 10D-1 0.00000 0.00000 -0.00566 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00223 0.00000 0.00000 -0.00140 0.00000
24 11D+1 0.00000 -0.00384 0.00000 0.00000 -0.00028
25 11D-1 0.00000 0.00000 -0.00384 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.19782 0.00000 0.00000 -0.09927 0.00000
29 2S -0.06998 0.00000 0.00000 -0.03602 0.00000
30 3S -0.00794 0.00000 0.00000 -0.00404 0.00000
31 4PX 0.00000 0.00979 0.00000 0.00000 0.00070
32 4PY 0.00000 0.00000 0.00979 0.00000 0.00000
33 4PZ -0.01909 0.00000 0.00000 -0.00936 0.00000
34 5PX 0.00000 0.00685 0.00000 0.00000 0.00049
35 5PY 0.00000 0.00000 0.00685 0.00000 0.00000
36 5PZ -0.00337 0.00000 0.00000 -0.00173 0.00000
16 17 18 19 20
16 9PY 0.00113
17 9PZ 0.00000 0.00003
18 10D 0 0.00000 0.00030 0.00310
19 10D+1 0.00000 0.00000 0.00000 0.00015
20 10D-1 -0.00041 0.00000 0.00000 0.00000 0.00015
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00003 0.00012 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00010 0.00000
25 11D-1 -0.00028 0.00000 0.00000 0.00000 0.00010
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.00204 0.02255 0.00000 0.00000
29 2S 0.00000 0.00079 0.00737 0.00000 0.00000
30 3S 0.00000 0.00008 0.00087 0.00000 0.00000
31 4PX 0.00000 0.00000 0.00000 -0.00025 0.00000
32 4PY 0.00070 0.00000 0.00000 0.00000 -0.00025
33 4PZ 0.00000 0.00019 0.00230 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 -0.00018 0.00000
35 5PY 0.00049 0.00000 0.00000 0.00000 -0.00018
36 5PZ 0.00000 0.00005 0.00031 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00014
24 11D+1 0.00000 0.00000 0.00000 0.00007
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00007
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.00000 0.00016 0.00000 0.00000
29 2S 0.00000 0.00000 0.00062 0.00000 0.00000
30 3S 0.00000 0.00000 0.00004 0.00000 0.00000
31 4PX 0.00000 0.00000 0.00000 -0.00017 0.00000
32 4PY 0.00000 0.00000 0.00000 0.00000 -0.00017
33 4PZ 0.00000 0.00000 -0.00011 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000
35 5PY 0.00000 0.00000 0.00000 0.00000 -0.00012
36 5PZ 0.00000 0.00000 0.00006 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 H 1S 0.00000 0.00000 0.16866
29 2S 0.00000 0.00000 0.05134 0.01904
30 3S 0.00000 0.00000 0.00632 0.00209 0.00025
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PZ 0.00000 0.00000 0.01796 0.00484 0.00064
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PZ 0.00000 0.00000 0.00178 0.00112 0.00009
31 32 33 34 35
31 4PX 0.00044
32 4PY 0.00000 0.00044
33 4PZ 0.00000 0.00000 0.00204
34 5PX 0.00031 0.00000 0.00000 0.00021
35 5PY 0.00000 0.00031 0.00000 0.00000 0.00021
36 5PZ 0.00000 0.00000 0.00010 0.00000 0.00000
36
36 5PZ 0.00015
Beta Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08764
2 2S -0.31937 1.16704
3 3S 0.03161 -0.10805 0.25572
4 4S 0.05171 -0.19272 0.27090 0.30265
5 5S 0.00310 -0.01245 0.01330 0.02030 0.00396
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ -0.00280 0.01041 -0.01810 -0.03867 -0.01316
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00761 -0.02923 0.04554 0.09994 0.03115
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00276 -0.00813 0.03373 0.06127 0.01634
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00047 0.00207 -0.00076 -0.00147 -0.00035
18 10D 0 -0.00013 0.00081 0.00044 -0.00522 -0.00315
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00021 0.00006 -0.00580 -0.00622 -0.00042
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00606 -0.02017 0.03628 -0.00203 -0.02106
29 2S -0.00709 0.03071 -0.01540 -0.03139 -0.00849
30 3S -0.00008 0.00049 -0.00009 -0.00171 -0.00090
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PZ 0.00177 -0.00637 0.00935 0.00593 -0.00184
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PZ -0.00251 0.01118 -0.00284 -0.00426 -0.00052
6 7 8 9 10
6 6PX 1.06990
7 6PY 0.00000 1.06990
8 6PZ 0.00000 0.00000 1.04726
9 7PX -0.17157 0.00000 0.00000 0.41958
10 7PY 0.00000 -0.17157 0.00000 0.00000 0.41958
11 7PZ 0.00000 0.00000 -0.11134 0.00000 0.00000
12 8PX -0.12236 0.00000 0.00000 0.30321 0.00000
13 8PY 0.00000 -0.12236 0.00000 0.00000 0.30321
14 8PZ 0.00000 0.00000 -0.05829 0.00000 0.00000
15 9PX -0.00940 0.00000 0.00000 0.02180 0.00000
16 9PY 0.00000 -0.00940 0.00000 0.00000 0.02180
17 9PZ 0.00000 0.00000 0.00097 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.01176 0.00000 0.00000
19 10D+1 0.00294 0.00000 0.00000 -0.00783 0.00000
20 10D-1 0.00000 0.00294 0.00000 0.00000 -0.00783
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00135 0.00000 0.00000
24 11D+1 0.00224 0.00000 0.00000 -0.00531 0.00000
25 11D-1 0.00000 0.00224 0.00000 0.00000 -0.00531
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.00000 0.08518 0.00000 0.00000
29 2S 0.00000 0.00000 0.02941 0.00000 0.00000
30 3S 0.00000 0.00000 0.00335 0.00000 0.00000
31 4PX -0.00543 0.00000 0.00000 0.01355 0.00000
32 4PY 0.00000 -0.00543 0.00000 0.00000 0.01355
33 4PZ 0.00000 0.00000 0.00804 0.00000 0.00000
34 5PX -0.00411 0.00000 0.00000 0.00947 0.00000
35 5PY 0.00000 -0.00411 0.00000 0.00000 0.00947
36 5PZ 0.00000 0.00000 0.00111 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.26357
12 8PX 0.00000 0.21912
13 8PY 0.00000 0.00000 0.21912
14 8PZ 0.13597 0.00000 0.00000 0.07068
15 9PX 0.00000 0.01575 0.00000 0.00000 0.00113
16 9PY 0.00000 0.00000 0.01575 0.00000 0.00000
17 9PZ -0.00285 0.00000 0.00000 -0.00146 0.00000
18 10D 0 -0.02804 0.00000 0.00000 -0.01425 0.00000
19 10D+1 0.00000 -0.00566 0.00000 0.00000 -0.00041
20 10D-1 0.00000 0.00000 -0.00566 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00223 0.00000 0.00000 -0.00140 0.00000
24 11D+1 0.00000 -0.00384 0.00000 0.00000 -0.00028
25 11D-1 0.00000 0.00000 -0.00384 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S -0.19782 0.00000 0.00000 -0.09927 0.00000
29 2S -0.06998 0.00000 0.00000 -0.03602 0.00000
30 3S -0.00794 0.00000 0.00000 -0.00404 0.00000
31 4PX 0.00000 0.00979 0.00000 0.00000 0.00070
32 4PY 0.00000 0.00000 0.00979 0.00000 0.00000
33 4PZ -0.01909 0.00000 0.00000 -0.00936 0.00000
34 5PX 0.00000 0.00685 0.00000 0.00000 0.00049
35 5PY 0.00000 0.00000 0.00685 0.00000 0.00000
36 5PZ -0.00337 0.00000 0.00000 -0.00173 0.00000
16 17 18 19 20
16 9PY 0.00113
17 9PZ 0.00000 0.00003
18 10D 0 0.00000 0.00030 0.00310
19 10D+1 0.00000 0.00000 0.00000 0.00015
20 10D-1 -0.00041 0.00000 0.00000 0.00000 0.00015
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00003 0.00012 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00010 0.00000
25 11D-1 -0.00028 0.00000 0.00000 0.00000 0.00010
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.00204 0.02255 0.00000 0.00000
29 2S 0.00000 0.00079 0.00737 0.00000 0.00000
30 3S 0.00000 0.00008 0.00087 0.00000 0.00000
31 4PX 0.00000 0.00000 0.00000 -0.00025 0.00000
32 4PY 0.00070 0.00000 0.00000 0.00000 -0.00025
33 4PZ 0.00000 0.00019 0.00230 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 -0.00018 0.00000
35 5PY 0.00049 0.00000 0.00000 0.00000 -0.00018
36 5PZ 0.00000 0.00005 0.00031 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00014
24 11D+1 0.00000 0.00000 0.00000 0.00007
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00007
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.00000 0.00016 0.00000 0.00000
29 2S 0.00000 0.00000 0.00062 0.00000 0.00000
30 3S 0.00000 0.00000 0.00004 0.00000 0.00000
31 4PX 0.00000 0.00000 0.00000 -0.00017 0.00000
32 4PY 0.00000 0.00000 0.00000 0.00000 -0.00017
33 4PZ 0.00000 0.00000 -0.00011 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 -0.00012 0.00000
35 5PY 0.00000 0.00000 0.00000 0.00000 -0.00012
36 5PZ 0.00000 0.00000 0.00006 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 H 1S 0.00000 0.00000 0.16866
29 2S 0.00000 0.00000 0.05134 0.01904
30 3S 0.00000 0.00000 0.00632 0.00209 0.00025
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PZ 0.00000 0.00000 0.01796 0.00484 0.00064
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PZ 0.00000 0.00000 0.00178 0.00112 0.00009
31 32 33 34 35
31 4PX 0.00044
32 4PY 0.00000 0.00044
33 4PZ 0.00000 0.00000 0.00204
34 5PX 0.00031 0.00000 0.00000 0.00021
35 5PY 0.00000 0.00031 0.00000 0.00000 0.00021
36 5PZ 0.00000 0.00000 0.00010 0.00000 0.00000
36
36 5PZ 0.00015
Full Mulliken population analysis:
1 2 3 4 5
1 1 Cl 1S 2.17527
2 2S -0.17645 2.33408
3 3S -0.00332 -0.03576 0.51144
4 4S 0.00479 -0.11855 0.45706 0.60529
5 5S 0.00012 -0.00342 0.01329 0.03198 0.00793
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00006 -0.00172 0.01682 -0.00147 -0.01458
29 2S -0.00023 0.00692 -0.01246 -0.03883 -0.01223
30 3S 0.00000 0.00007 -0.00005 -0.00165 -0.00145
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PZ 0.00003 -0.00088 0.00570 0.00309 -0.00033
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PZ -0.00015 0.00437 -0.00318 -0.00546 -0.00039
6 7 8 9 10
6 6PX 2.13979
7 6PY 0.00000 2.13979
8 6PZ 0.00000 0.00000 2.09451
9 7PX -0.11673 0.00000 0.00000 0.83916
10 7PY 0.00000 -0.11673 0.00000 0.00000 0.83916
11 7PZ 0.00000 0.00000 -0.07575 0.00000 0.00000
12 8PX -0.02191 0.00000 0.00000 0.37561 0.00000
13 8PY 0.00000 -0.02191 0.00000 0.00000 0.37561
14 8PZ 0.00000 0.00000 -0.01044 0.00000 0.00000
15 9PX -0.00039 0.00000 0.00000 0.00880 0.00000
16 9PY 0.00000 -0.00039 0.00000 0.00000 0.00880
17 9PZ 0.00000 0.00000 0.00004 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.00000 -0.00603 0.00000 0.00000
29 2S 0.00000 0.00000 -0.00163 0.00000 0.00000
30 3S 0.00000 0.00000 -0.00003 0.00000 0.00000
31 4PX -0.00014 0.00000 0.00000 0.00397 0.00000
32 4PY 0.00000 -0.00014 0.00000 0.00000 0.00397
33 4PZ 0.00000 0.00000 -0.00116 0.00000 0.00000
34 5PX -0.00029 0.00000 0.00000 0.00547 0.00000
35 5PY 0.00000 -0.00029 0.00000 0.00000 0.00547
36 5PZ 0.00000 0.00000 -0.00004 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.52714
12 8PX 0.00000 0.43825
13 8PY 0.00000 0.00000 0.43825
14 8PZ 0.16843 0.00000 0.00000 0.14136
15 9PX 0.00000 0.01995 0.00000 0.00000 0.00227
16 9PY 0.00000 0.00000 0.01995 0.00000 0.00000
17 9PZ -0.00115 0.00000 0.00000 -0.00185 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.13060 0.00000 0.00000 0.10969 0.00000
29 2S 0.03295 0.00000 0.00000 0.03953 0.00000
30 3S 0.00070 0.00000 0.00000 0.00130 0.00000
31 4PX 0.00000 0.00470 0.00000 0.00000 0.00017
32 4PY 0.00000 0.00000 0.00470 0.00000 0.00000
33 4PZ 0.01532 0.00000 0.00000 0.00251 0.00000
34 5PX 0.00000 0.00873 0.00000 0.00000 0.00056
35 5PY 0.00000 0.00000 0.00873 0.00000 0.00000
36 5PZ 0.00063 0.00000 0.00000 -0.00025 0.00000
16 17 18 19 20
16 9PY 0.00227
17 9PZ 0.00000 0.00007
18 10D 0 0.00000 0.00000 0.00619
19 10D+1 0.00000 0.00000 0.00000 0.00029
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00029
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00014 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00012 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00012
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 -0.00123 0.01461 0.00000 0.00000
29 2S 0.00000 -0.00083 0.00123 0.00000 0.00000
30 3S 0.00000 -0.00006 0.00001 0.00000 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00015 0.00000
32 4PY 0.00017 0.00000 0.00000 0.00000 0.00015
33 4PZ 0.00000 0.00002 0.00146 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00007 0.00000
35 5PY 0.00056 0.00000 0.00000 0.00000 0.00007
36 5PZ 0.00000 0.00004 -0.00005 0.00000 0.00000
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00029
24 11D+1 0.00000 0.00000 0.00000 0.00013
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00013
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.00000 0.00000 0.00016 0.00000 0.00000
29 2S 0.00000 0.00000 0.00030 0.00000 0.00000
30 3S 0.00000 0.00000 0.00000 0.00000 0.00000
31 4PX 0.00000 0.00000 0.00000 0.00014 0.00000
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00014
33 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00013 0.00000
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00013
36 5PZ 0.00000 0.00000 -0.00004 0.00000 0.00000
26 27 28 29 30
26 11D+2 0.00000
27 11D-2 0.00000 0.00000
28 2 H 1S 0.00000 0.00000 0.33731
29 2S 0.00000 0.00000 0.07032 0.03808
30 3S 0.00000 0.00000 0.00384 0.00296 0.00049
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
32 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
35 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 4PX 0.00088
32 4PY 0.00000 0.00088
33 4PZ 0.00000 0.00000 0.00407
34 5PX 0.00029 0.00000 0.00000 0.00043
35 5PY 0.00000 0.00029 0.00000 0.00000 0.00043
36 5PZ 0.00000 0.00000 0.00009 0.00000 0.00000
36
36 5PZ 0.00030
Gross orbital populations:
Total Alpha Beta Spin
1 1 Cl 1S 2.00012 1.00006 1.00006 0.00000
2 2S 2.00865 1.00433 1.00433 0.00000
3 3S 0.94953 0.47476 0.47476 0.00000
4 4S 0.93625 0.46813 0.46813 0.00000
5 5S 0.02092 0.01046 0.01046 0.00000
6 6PX 2.00033 1.00016 1.00016 0.00000
7 6PY 2.00033 1.00016 1.00016 0.00000
8 6PZ 1.99947 0.99973 0.99973 0.00000
9 7PX 1.11628 0.55814 0.55814 0.00000
10 7PY 1.11628 0.55814 0.55814 0.00000
11 7PZ 0.79887 0.39944 0.39944 0.00000
12 8PX 0.82533 0.41267 0.41267 0.00000
13 8PY 0.82533 0.41267 0.41267 0.00000
14 8PZ 0.45029 0.22514 0.22514 0.00000
15 9PX 0.03135 0.01568 0.01568 0.00000
16 9PY 0.03135 0.01568 0.01568 0.00000
17 9PZ -0.00496 -0.00248 -0.00248 0.00000
18 10D 0 0.02359 0.01180 0.01180 0.00000
19 10D+1 0.00063 0.00031 0.00031 0.00000
20 10D-1 0.00063 0.00031 0.00031 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00086 0.00043 0.00043 0.00000
24 11D+1 0.00052 0.00026 0.00026 0.00000
25 11D-1 0.00052 0.00026 0.00026 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 2 H 1S 0.65838 0.32919 0.32919 0.00000
29 2S 0.12607 0.06303 0.06303 0.00000
30 3S 0.00612 0.00306 0.00306 0.00000
31 4PX 0.01016 0.00508 0.00508 0.00000
32 4PY 0.01016 0.00508 0.00508 0.00000
33 4PZ 0.02995 0.01497 0.01497 0.00000
34 5PX 0.01539 0.00769 0.00769 0.00000
35 5PY 0.01539 0.00769 0.00769 0.00000
36 5PZ -0.00412 -0.00206 -0.00206 0.00000
Condensed to atoms (all electrons):
1 2
1 Cl 16.803417 0.329076
2 H 0.329076 0.538432
Atomic-Atomic Spin Densities.
1 2
1 Cl 0.000000 0.000000
2 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Cl -0.132492 0.000000
2 H 0.132492 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Cl 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 34.2973
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.2510 Tot= 1.2510
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -14.1615 YY= -14.1615 ZZ= -10.3330
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.2761 YY= -1.2761 ZZ= 2.5523
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.7296 XYY= 0.0000
XXY= 0.0000 XXZ= -0.1374 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.1374 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -16.6253 YYYY= -16.6253 ZZZZ= -13.7165 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -5.5418 XXZZ= -5.8457 YYZZ= -5.8457
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.008023744446D+00 E-N=-1.109753142945D+03 KE= 4.600579396534D+02
Symmetry A1 KE= 3.685796696390D+02
Symmetry A2 KE= 4.127521898108D-51
Symmetry B1 KE= 4.573913500723D+01
Symmetry B2 KE= 4.573913500723D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -104.851269 137.134839
2 O -10.576929 21.774410
3 O -8.044843 20.627678
4 O -8.041329 20.650561
5 O -8.041329 20.650561
6 O -1.118112 2.812936
7 O -0.624764 1.939972
8 O -0.477219 2.219006
9 O -0.477219 2.219006
10 V 0.035068 0.157997
11 V 0.125984 0.217881
12 V 0.138189 0.286768
13 V 0.138189 0.286768
14 V 0.180119 1.040977
15 V 0.214651 0.475767
16 V 0.319193 0.513570
17 V 0.319193 0.513570
18 V 0.471422 0.755116
19 V 0.471422 0.755116
20 V 0.491733 0.908826
21 V 0.575000 1.024751
22 V 0.607955 0.929317
23 V 0.607955 0.929317
24 V 0.893876 2.997543
25 V 0.923584 3.355878
26 V 0.923584 3.355878
27 V 1.032261 2.656889
28 V 1.385943 2.421696
29 V 1.385943 2.421696
30 V 1.386211 2.258111
31 V 1.386211 2.258111
32 V 1.449580 2.461025
33 V 1.785267 4.076127
34 V 1.856754 2.462128
35 V 1.856754 2.462128
36 V 2.423239 4.084738
Total kinetic energy from orbitals= 4.600579396534D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
2 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 19:06:12 2019, MaxMem= 13421772800 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\Cl1H1\LOOS\04-Apr-201
9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Cl\H,1,1.28367
324\\Version=ES64L-G09RevD.01\State=1-SG\HF=-460.0925925\MP2=-460.2518
117\MP3=-460.2680637\PUHF=-460.0925925\PMP2-0=-460.2518117\MP4SDQ=-460
.2683437\CCSD=-460.2682919\CCSD(T)=-460.2722587\RMSD=8.248e-09\PG=C*V
[C*(H1Cl1)]\\@
FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW.
Job cpu time: 0 days 0 hours 13 minutes 10.6 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:06:12 2019.
Reference in New Issue Copy Permalink