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sfBSE/output/H2/TDDFT/h2_scan_uhf_blyp.log
EnzoMonino c1f56bede3 H2 TD-BLYP results
2021-01-20 14:53:30 +01:00

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Entering Gaussian System, Link 0=g09
Input=h2_scan_uhf.com
Output=h2_scan_uhf.log
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-2657.inp" -scrdir="./"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2658.
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
20-Jan-2021
******************************************
----------------------------------------------------------------------
#P BLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop=full nosym sc
an
----------------------------------------------------------------------
1/38=1,60=1/1,8;
2/12=2,15=1,17=6,18=5,29=3,40=1/2;
3/5=16,6=2,8=22,11=2,16=1,25=1,30=1,74=402,116=2/1,2,8,3;
4/13=-1/1;
5/5=2,38=5/2;
8/6=1,10=1,108=10/1;
9/41=10,42=1,70=2/14;
6/7=3,18=1/1;
1/60=1/8(1);
99/9=1/99;
2/15=1,29=3/2;
3/5=16,6=2,8=22,11=2,16=1,25=1,30=1,74=402,116=2/1,2,8,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
8/6=1,10=1,108=10/1;
9/41=10,42=1,49=4,70=2/14;
1/60=1/8(-6);
99/9=1/99;
Leave Link 1 at Wed Jan 20 13:58:03 2021, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
-----------
h2 molecule
-----------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
h
h 1 R
Variables:
R 0.5 Scan 70 0.05
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= 1 1
AtmWgt= 1.0078250 1.0078250
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000
Leave Link 101 at Wed Jan 20 13:58:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Scan the potential surface.
Variable Value No. Steps Step-Size
-------- ----------- --------- ---------
1 0.500000 70 0.0500
A total of 71 points will be computed.
Leave Link 108 at Wed Jan 20 13:58:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.500000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.500000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 4011.6408023 4011.6408023
Leave Link 202 at Wed Jan 20 13:58:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 1.0583544172 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 13:58:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 8.37D-06 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 13:58:04 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 13:58:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 13:58:05 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.14562717830485
JPrj=0 DoOrth=F DoCkMO=T.
Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 1 Coef= 7.07106781D-01 7.07106781D-01
Mixing orbitals, IMix= 1 IMixAn= 0 NRI=1 NE= 1 Coef= -7.07106781D-01 7.07106781D-01
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 1.0000 S= 0.6180
Leave Link 401 at Wed Jan 20 13:58:05 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071947.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.530439414097037
DIIS: error= 8.94D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.530439414097037 IErMin= 1 ErrMin= 8.94D-02
ErrMax= 8.94D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-01 BMatP= 5.21D-01
IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.058 Goal= None Shift= 0.000
Gap= 0.058 Goal= None Shift= 0.000
GapD= 0.058 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=2.46D-01 MaxDP=6.43D+00 OVMax= 6.79D-01
Cycle 2 Pass 0 IDiag 1:
E=-0.687752169467153 Delta-E= -0.157312755370 Rises=F Damp=T
DIIS: error= 6.03D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.687752169467153 IErMin= 2 ErrMin= 6.03D-02
ErrMax= 6.03D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-01 BMatP= 5.21D-01
IDIUse=3 WtCom= 3.97D-01 WtEn= 6.03D-01
Coeff-Com: -0.179D+01 0.279D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.711D+00 0.171D+01
Gap= 0.592 Goal= None Shift= 0.000
Gap= 0.592 Goal= None Shift= 0.000
RMSDP=1.84D-01 MaxDP=4.82D+00 DE=-1.57D-01 OVMax= 6.18D-02
Cycle 3 Pass 0 IDiag 1:
E= -1.08618605654135 Delta-E= -0.398433887074 Rises=F Damp=F
DIIS: error= 3.50D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.08618605654135 IErMin= 3 ErrMin= 3.50D-02
ErrMax= 3.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-02 BMatP= 2.36D-01
IDIUse=3 WtCom= 6.50D-01 WtEn= 3.50D-01
Coeff-Com: -0.644D+00 0.105D+01 0.596D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.419D+00 0.682D+00 0.737D+00
Gap= 0.479 Goal= None Shift= 0.000
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=2.18D-03 MaxDP=8.07D-02 DE=-3.98D-01 OVMax= 8.55D-02
Cycle 4 Pass 0 IDiag 1:
E= -1.09837629512390 Delta-E= -0.012190238583 Rises=F Damp=F
DIIS: error= 6.12D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.09837629512390 IErMin= 4 ErrMin= 6.12D-03
ErrMax= 6.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-03 BMatP= 3.47D-02
IDIUse=3 WtCom= 9.39D-01 WtEn= 6.12D-02
Coeff-Com: 0.151D+00-0.244D+00 0.192D+00 0.902D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.141D+00-0.230D+00 0.180D+00 0.908D+00
Gap= 0.499 Goal= None Shift= 0.000
Gap= 0.499 Goal= None Shift= 0.000
RMSDP=2.11D-03 MaxDP=7.92D-02 DE=-1.22D-02 OVMax= 1.51D-02
Cycle 5 Pass 0 IDiag 1:
E= -1.09889447946277 Delta-E= -0.000518184339 Rises=F Damp=F
DIIS: error= 1.97D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1.09889447946277 IErMin= 5 ErrMin= 1.97D-03
ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-04 BMatP= 1.45D-03
IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02
Coeff-Com: 0.635D-01-0.967D-01 0.662D-01-0.107D+00 0.107D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.623D-01-0.947D-01 0.649D-01-0.105D+00 0.107D+01
Gap= 0.502 Goal= None Shift= 0.000
Gap= 0.502 Goal= None Shift= 0.000
RMSDP=2.07D-04 MaxDP=7.13D-03 DE=-5.18D-04 OVMax= 4.28D-03
Cycle 6 Pass 0 IDiag 1:
E= -1.09894917724593 Delta-E= -0.000054697783 Rises=F Damp=F
DIIS: error= 4.88D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1.09894917724593 IErMin= 6 ErrMin= 4.88D-04
ErrMax= 4.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-05 BMatP= 1.56D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.88D-03
Coeff-Com: -0.276D-03 0.702D-03 0.293D-03 0.435D-01-0.494D+00 0.145D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.275D-03 0.699D-03 0.292D-03 0.433D-01-0.492D+00 0.145D+01
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=2.03D-04 MaxDP=6.80D-03 DE=-5.47D-05 OVMax= 1.42D-03
Cycle 7 Pass 0 IDiag 1:
E= -1.09895324552212 Delta-E= -0.000004068276 Rises=F Damp=F
DIIS: error= 1.48D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1.09895324552212 IErMin= 7 ErrMin= 1.48D-05
ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-09 BMatP= 1.21D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.238D-04 0.347D-04-0.255D-03-0.195D-02 0.300D-01-0.822D-01
Coeff-Com: 0.105D+01
Coeff: -0.238D-04 0.347D-04-0.255D-03-0.195D-02 0.300D-01-0.822D-01
Coeff: 0.105D+01
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=5.74D-07 MaxDP=1.48D-05 DE=-4.07D-06 OVMax= 3.41D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -1.09894531707013 Delta-E= 0.000007928452 Rises=F Damp=F
DIIS: error= 3.53D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.09894531707013 IErMin= 1 ErrMin= 3.53D-05
ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-08 BMatP= 4.99D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=5.74D-07 MaxDP=1.48D-05 DE= 7.93D-06 OVMax= 1.65D-05
Cycle 9 Pass 1 IDiag 1:
E= -1.09894531961520 Delta-E= -0.000000002545 Rises=F Damp=F
DIIS: error= 1.79D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.09894531961520 IErMin= 2 ErrMin= 1.79D-06
ErrMax= 1.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-10 BMatP= 4.99D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.160D-01 0.102D+01
Coeff: -0.160D-01 0.102D+01
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=1.37D-07 MaxDP=1.76D-06 DE=-2.55D-09 OVMax= 4.89D-06
Cycle 10 Pass 1 IDiag 1:
E= -1.09894531963692 Delta-E= -0.000000000022 Rises=F Damp=F
DIIS: error= 7.31D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.09894531963692 IErMin= 3 ErrMin= 7.31D-07
ErrMax= 7.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-11 BMatP= 1.05D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.714D-02 0.277D+00 0.731D+00
Coeff: -0.714D-02 0.277D+00 0.731D+00
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=1.36D-08 MaxDP=2.54D-07 DE=-2.17D-11 OVMax= 1.53D-06
Cycle 11 Pass 1 IDiag 1:
E= -1.09894531964160 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 1.95D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.09894531964160 IErMin= 4 ErrMin= 1.95D-08
ErrMax= 1.95D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-14 BMatP= 1.41D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.251D-03-0.120D-01-0.332D-02 0.102D+01
Coeff: 0.251D-03-0.120D-01-0.332D-02 0.102D+01
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=5.03D-10 MaxDP=6.15D-09 DE=-4.68D-12 OVMax= 3.94D-08
SCF Done: E(UB-LYP) = -1.09894531964 A.U. after 11 cycles
NFock= 11 Conv=0.50D-09 -V/T= 1.7514
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.462617594613D+00 PE=-4.337892103365D+00 EE= 7.179747719300D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 13:58:07 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12760010D+03
**** Warning!!: The largest beta MO coefficient is 0.12760010D+03
Leave Link 801 at Wed Jan 20 13:58:07 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5723002.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
40 initial guesses have been made.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 40 dimension of matrix: 138
Iteration 1 Dimension 40 NMult 0 NNew 40
CISAX will form 40 AO SS matrices at one time.
NMat= 40 NSing= 40 JSym2X= 0.
New state 2 was old state 4
New state 3 was old state 2
New state 4 was old state 3
New state 6 was old state 7
New state 7 was old state 9
New state 8 was old state 6
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : 12.969853038758610
Root 2 : 14.120453686006010
Root 3 : 14.150263960531530
Root 4 : 15.959703609920030
Root 5 : 18.800354910802270
Root 6 : 18.800354910803860
Root 7 : 21.377323385996420
Root 8 : 21.507046764307290
Root 9 : 21.507046764309170
Root 10 : 24.474364801753830
Root 11 : 27.920602154858480
Root 12 : 28.195170108093510
Root 13 : 28.195170108095290
Root 14 : 28.811509613279090
Root 15 : 28.811509613279920
Root 16 : 29.053321929374960
Root 17 : 32.624390497132950
Root 18 : 35.835632963938900
Root 19 : 36.373188169929600
Root 20 : 37.075917999680340
Root 21 : 45.042542776983840
Root 22 : 48.574336936674850
Root 23 : 49.284466690699450
Root 24 : 49.284466690706860
Root 25 : 53.021989844549950
Root 26 : 53.021989844555690
Root 27 : 55.815218288570970
Root 28 : 55.815218925758880
Root 29 : 57.714298721753110
Root 30 : 57.714299168205980
Root 31 : 61.803412649115690
Root 32 : 63.687887491278100
Root 33 : 63.687887491285960
Root 34 : 64.227306308883130
Root 35 : 65.261943003243270
Root 36 : 65.261943003247030
Root 37 : 71.969920617969490
Root 38 : 71.969922731185530
Root 39 : 73.043848861148080
Root 40 : 73.043851805040700
Iteration 2 Dimension 80 NMult 40 NNew 40
CISAX will form 40 AO SS matrices at one time.
NMat= 40 NSing= 40 JSym2X= 0.
DSYEVD-2 returned Info= 161 IAlg= 4 N= 80 NDim= 80 NE2= 379796 trying DSYEV.
Root 1 not converged, maximum delta is 0.002222853940780
Root 2 not converged, maximum delta is 0.003984807133367
Root 3 not converged, maximum delta is 0.003202259933156
Root 4 not converged, maximum delta is 0.006492740718629
Root 5 not converged, maximum delta is 0.013136155204413
Root 6 not converged, maximum delta is 0.013136155204413
Root 7 not converged, maximum delta is 0.006456948752754
Root 8 not converged, maximum delta is 0.009739237672966
Root 9 not converged, maximum delta is 0.009739237672965
Root 10 not converged, maximum delta is 0.009382717115918
Excitation Energies [eV] at current iteration:
Root 1 : 12.966401690751450 Change is -0.003451348007161
Root 2 : 14.112065440923950 Change is -0.008388245082059
Root 3 : 14.143656068962860 Change is -0.006607891568670
Root 4 : 15.934628899998530 Change is -0.025074709921508
Root 5 : 18.796402365893170 Change is -0.003952544909099
Root 6 : 18.796402365894720 Change is -0.003952544909132
Root 7 : 21.361283453229230 Change is -0.016039932767197
Root 8 : 21.490306384591140 Change is -0.016740379716155
Root 9 : 21.490306384593020 Change is -0.016740379716145
Root 10 : 24.440498738539660 Change is -0.033866063214169
Root 11 : 27.915022115230880 Change is -0.005580039627605
Root 12 : 28.191253525767940 Change is -0.003916582325579
Root 13 : 28.191253525769680 Change is -0.003916582325603
Root 14 : 28.810524723698180 Change is -0.000984889580913
Root 15 : 28.810524723698890 Change is -0.000984889581034
Root 16 : 29.042797418892700 Change is -0.010524510482262
Root 17 : 32.575360881892430 Change is -0.049029615240516
Root 18 : 35.773372120549540 Change is -0.062260843389356
Root 19 : 36.344954178192550 Change is -0.028233991737047
Root 20 : 37.065605517782340 Change is -0.010312481897999
Root 21 : 44.950210508067510 Change is -0.092332268916332
Root 22 : 48.528747253362890 Change is -0.045589683311948
Root 23 : 49.219342977545250 Change is -0.065123713154211
Root 24 : 49.219342977552500 Change is -0.065123713154362
Root 25 : 53.005305082409640 Change is -0.016684762140304
Root 26 : 53.005305082415330 Change is -0.016684762140352
Root 27 : 55.800459754283120 Change is -0.014758534287848
Root 28 : 55.800460534684210 Change is -0.014758391074666
Root 29 : 57.713914920320440 Change is -0.000383801432665
Root 30 : 57.713915367085900 Change is -0.000383801120093
Root 31 : 61.739762056830020 Change is -0.063650592285669
Root 32 : 63.639748185065390 Change is -0.048139306212710
Root 33 : 63.639748185073300 Change is -0.048139306212649
Root 34 : 64.139067874496650 Change is -0.088238434386485
Root 35 : 65.253698941328980 Change is -0.008244061914291
Root 36 : 65.253698941332800 Change is -0.008244061914231
Root 37 : 71.958190269667580 Change is -0.011730348301908
Root 38 : 71.958192362053150 Change is -0.011730369132371
Root 39 : 73.038604882864360 Change is -0.005243978283714
Root 40 : 73.038607783808840 Change is -0.005244021231857
Iteration 3 Dimension 90 NMult 80 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.142889614854479
Root 6 not converged, maximum delta is 0.142889614854488
Root 7 has converged.
Root 8 not converged, maximum delta is 0.416287228348122
Root 9 not converged, maximum delta is 0.416287228348090
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 12.966378428223470 Change is -0.000023262527981
Root 2 : 14.111639273156300 Change is -0.000426167767648
Root 3 : 14.143613567959210 Change is -0.000042501003645
Root 4 : 15.933229585621560 Change is -0.001399314376967
Root 5 : 18.796342097852600 Change is -0.000060268040570
Root 6 : 18.796342097854060 Change is -0.000060268040661
Root 7 : 21.361182042889610 Change is -0.000101410339614
Root 8 : 21.489807403797160 Change is -0.000498980793973
Root 9 : 21.489807403797810 Change is -0.000498980795215
Root 10 : 24.440316785493630 Change is -0.000181953046029
Iteration 4 Dimension 94 NMult 90 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.354430524870968
Root 6 not converged, maximum delta is 0.354430524870991
Root 7 has converged.
New state 8 was old state 9
Root 8 has converged.
New state 9 was old state 8
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 12.966378428223080 Change is -0.000000000000393
Root 2 : 14.111639273155970 Change is -0.000000000000338
Root 3 : 14.143613567959030 Change is -0.000000000000181
Root 4 : 15.933229585621010 Change is -0.000000000000553
Root 5 : 18.796331224967190 Change is -0.000010872885412
Root 6 : 18.796331224968390 Change is -0.000010872885672
Root 7 : 21.361182042889590 Change is -0.000000000000024
Root 8 : 21.489805490302270 Change is -0.000001913495542
Root 9 : 21.489805490302460 Change is -0.000001913494702
Root 10 : 24.440316785492020 Change is -0.000000000001607
Iteration 5 Dimension 96 NMult 94 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.180891435312682
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.180891435312706
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 12.966378428223330 Change is 0.000000000000254
Root 2 : 14.111639273154680 Change is -0.000000000001290
Root 3 : 14.143613567959050 Change is 0.000000000000018
Root 4 : 15.933229585621550 Change is 0.000000000000544
Root 5 : 18.796330680713990 Change is -0.000000544253199
Root 6 : 18.796330680718160 Change is -0.000000544250235
Root 7 : 21.361182042889690 Change is 0.000000000000100
Root 8 : 21.489805490302110 Change is -0.000000000000353
Root 9 : 21.489805490303570 Change is 0.000000000001299
Root 10 : 24.440316785492230 Change is 0.000000000000205
Iteration 6 Dimension 98 NMult 96 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.444125994128125
Root 6 not converged, maximum delta is 0.444125994128149
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002910328643877
Root 9 not converged, maximum delta is 0.002910328643887
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 12.966378428223120 Change is -0.000000000000205
Root 2 : 14.111639273156110 Change is 0.000000000001435
Root 3 : 14.143613567959040 Change is -0.000000000000009
Root 4 : 15.933229585621210 Change is -0.000000000000335
Root 5 : 18.796330680714020 Change is 0.000000000000033
Root 6 : 18.796330680715300 Change is -0.000000000002858
Root 7 : 21.361182042889550 Change is -0.000000000000139
Root 8 : 21.489805440026300 Change is -0.000000050275803
Root 9 : 21.489805440029490 Change is -0.000000050274078
Root 10 : 24.440316785492160 Change is -0.000000000000069
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.44D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.8909 0.7936 0.2750
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.8329 0.6241 0.0000 1.0833 0.5704
9 -0.6241 0.8329 0.0000 1.0833 0.5704
10 0.0000 0.0000 0.6984 0.4877 0.2920
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.4619 0.2133 0.2736
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.6061 -0.4541 0.0000 0.5735 0.4842
9 0.4541 -0.6061 0.0000 0.5735 0.4842
10 0.0000 0.0000 -0.6278 0.3942 0.2926
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.2145 -0.2863 0.0000
9 0.2863 0.2145 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.4364 0.0000 0.0000 0.0000
4 -0.6375 -0.6375 -0.5754 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.2863 -0.2145
9 0.0000 0.0000 0.0000 0.0000 0.2145 -0.2863
10 0.0000 0.0000 -0.5932 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 -126.3698 126.3698 0.0000 0.0000
9 126.3698 -126.3698 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 -0.4115 0.4115 0.2743
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.5048 -0.2834 0.0000 0.7882 0.5255
9 -0.2834 -0.5048 0.0000 0.7882 0.5255
10 0.0000 0.0000 -0.4385 0.4385 0.2923
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 12.9664 eV 95.62 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.70297
1B -> 2B 0.70297
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.622439659558
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 14.1116 eV 87.86 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70649
1B -> 3B -0.70649
Excited state symmetry could not be determined.
Excited State 3: 1.000-?Sym 14.1436 eV 87.66 nm f=0.2750 <S**2>=0.000
1A -> 2A 0.70318
1B -> 2B 0.70318
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.9332 eV 77.81 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70478
1B -> 3B 0.70478
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 18.7963 eV 65.96 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.60116
1A -> 5A 0.37226
1B -> 4B 0.60119
1B -> 5B -0.37220
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 18.7963 eV 65.96 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.37226
1A -> 5A -0.60116
1B -> 4B 0.37220
1B -> 5B 0.60119
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 21.3612 eV 58.04 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70176
1B -> 6B 0.70176
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 21.4898 eV 57.69 nm f=0.5704 <S**2>=0.000
1A -> 4A 0.70480
1B -> 4B 0.70481
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 21.4898 eV 57.69 nm f=0.5704 <S**2>=0.000
1A -> 5A 0.70480
1B -> 5B 0.70481
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 24.4403 eV 50.73 nm f=0.2920 <S**2>=0.000
1A -> 6A 0.70146
1B -> 6B 0.70146
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 13:58:20 2021, MaxMem= 33554432 cpu: 11.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -0.43482
Alpha virt. eigenvalues -- 0.06783 0.10374 0.30855 0.30855 0.40492
Alpha virt. eigenvalues -- 0.62908 0.63707 0.63707 0.81327 0.93520
Alpha virt. eigenvalues -- 1.29201 1.46173 1.46173 1.72395 1.72395
Alpha virt. eigenvalues -- 1.91233 1.98457 1.98457 2.31342 2.31342
Alpha virt. eigenvalues -- 2.36393 2.36393 2.53313 2.55830 2.97523
Alpha virt. eigenvalues -- 3.50279 3.57957 3.57957 3.84773 3.84773
Alpha virt. eigenvalues -- 4.78114 5.30709 5.38771 5.38771 5.45473
Alpha virt. eigenvalues -- 5.45473 6.48222 6.48222 6.51888 6.51888
Alpha virt. eigenvalues -- 6.57605 6.75182 6.75182 6.81445 6.81445
Alpha virt. eigenvalues -- 6.86915 7.10824 7.10824 7.44526 7.44527
Alpha virt. eigenvalues -- 8.38615 8.54928 8.67874 8.67874 9.21949
Alpha virt. eigenvalues -- 9.70456 9.70456 10.28701 10.28701 10.83741
Alpha virt. eigenvalues -- 10.90202 10.90204 13.06956 13.30565 14.68878
Alpha virt. eigenvalues -- 14.68878 17.85949 26.84810 33.63762
Beta occ. eigenvalues -- -0.43482
Beta virt. eigenvalues -- 0.06783 0.10374 0.30855 0.30855 0.40492
Beta virt. eigenvalues -- 0.62908 0.63707 0.63707 0.81327 0.93520
Beta virt. eigenvalues -- 1.29201 1.46173 1.46173 1.72395 1.72395
Beta virt. eigenvalues -- 1.91233 1.98457 1.98457 2.31342 2.31342
Beta virt. eigenvalues -- 2.36393 2.36393 2.53313 2.55830 2.97523
Beta virt. eigenvalues -- 3.50279 3.57957 3.57957 3.84773 3.84773
Beta virt. eigenvalues -- 4.78114 5.30709 5.38771 5.38771 5.45473
Beta virt. eigenvalues -- 5.45473 6.48222 6.48222 6.51888 6.51888
Beta virt. eigenvalues -- 6.57605 6.75182 6.75182 6.81445 6.81445
Beta virt. eigenvalues -- 6.86915 7.10824 7.10824 7.44526 7.44527
Beta virt. eigenvalues -- 8.38615 8.54928 8.67874 8.67874 9.21949
Beta virt. eigenvalues -- 9.70456 9.70456 10.28701 10.28701 10.83741
Beta virt. eigenvalues -- 10.90202 10.90204 13.06956 13.30565 14.68878
Beta virt. eigenvalues -- 14.68878 17.85949 26.84810 33.63762
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
O V V V V
Eigenvalues -- -0.43482 0.06783 0.10374 0.30855 0.30855
1 1 H 1S 0.09604 0.02555 0.01986 0.00000 0.00000
2 2S 0.20748 -0.16625 0.06739 0.00000 0.00000
3 3S 0.22326 -2.80922 1.17261 0.00000 0.00000
4 4S 0.07962 3.92413 -1.00028 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.29465 0.25845
6 5PY 0.00000 0.00000 0.00000 -0.25845 -0.29465
7 5PZ 0.01440 -0.04233 -0.02953 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 1.04787 -0.91913
9 6PY 0.00000 0.00000 0.00000 0.91913 1.04787
10 6PZ -0.01842 -0.07181 0.07719 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.57240 0.50207
12 7PY 0.00000 0.00000 0.00000 -0.50207 -0.57240
13 7PZ 0.00459 -0.60462 -0.12620 0.00000 0.00000
14 8XX 0.00079 0.01346 -0.01608 0.00000 0.00000
15 8YY 0.00079 0.01346 -0.01608 0.00000 0.00000
16 8ZZ 0.00384 -0.00673 -0.03928 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00066 -0.00058
19 8YZ 0.00000 0.00000 0.00000 0.00058 0.00066
20 9XX 0.00229 0.09358 -0.13736 0.00000 0.00000
21 9YY 0.00229 0.09358 -0.13736 0.00000 0.00000
22 9ZZ -0.00669 0.02729 -0.24556 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 -0.00929 0.00815
25 9YZ 0.00000 0.00000 0.00000 -0.00815 -0.00929
26 10XXX 0.00000 0.00000 0.00000 -0.43045 0.37756
27 10YYY 0.00000 0.00000 0.00000 -0.37756 -0.43045
28 10ZZZ 0.00849 -0.02989 -0.08699 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -0.19250 0.16885
30 10XXY 0.00000 0.00000 0.00000 -0.16885 -0.19250
31 10XXZ 0.00385 -0.00456 -0.02066 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.19634 0.17221
33 10YZZ 0.00000 0.00000 0.00000 -0.17221 -0.19634
34 10YYZ 0.00385 -0.00456 -0.02066 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.09604 -0.02555 0.01986 0.00000 0.00000
37 2S 0.20748 0.16625 0.06739 0.00000 0.00000
38 3S 0.22326 2.80922 1.17261 0.00000 0.00000
39 4S 0.07962 -3.92413 -1.00028 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -0.29465 0.25845
41 5PY 0.00000 0.00000 0.00000 -0.25845 -0.29465
42 5PZ -0.01440 -0.04233 0.02953 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 1.04787 -0.91913
44 6PY 0.00000 0.00000 0.00000 0.91913 1.04787
45 6PZ 0.01842 -0.07181 -0.07719 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.57240 0.50207
47 7PY 0.00000 0.00000 0.00000 -0.50207 -0.57240
48 7PZ -0.00459 -0.60462 0.12620 0.00000 0.00000
49 8XX 0.00079 -0.01346 -0.01608 0.00000 0.00000
50 8YY 0.00079 -0.01346 -0.01608 0.00000 0.00000
51 8ZZ 0.00384 0.00673 -0.03928 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.00066 0.00058
54 8YZ 0.00000 0.00000 0.00000 -0.00058 -0.00066
55 9XX 0.00229 -0.09358 -0.13736 0.00000 0.00000
56 9YY 0.00229 -0.09358 -0.13736 0.00000 0.00000
57 9ZZ -0.00669 -0.02729 -0.24556 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00929 -0.00815
60 9YZ 0.00000 0.00000 0.00000 0.00815 0.00929
61 10XXX 0.00000 0.00000 0.00000 -0.43045 0.37756
62 10YYY 0.00000 0.00000 0.00000 -0.37756 -0.43045
63 10ZZZ -0.00849 -0.02989 0.08699 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -0.19250 0.16885
65 10XXY 0.00000 0.00000 0.00000 -0.16885 -0.19250
66 10XXZ -0.00385 -0.00456 0.02066 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.19634 0.17221
68 10YZZ 0.00000 0.00000 0.00000 -0.17221 -0.19634
69 10YYZ -0.00385 -0.00456 0.02066 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.40492 0.62908 0.63707 0.63707 0.81327
1 1 H 1S 0.00961 0.03125 0.00000 0.00000 -0.15610
2 2S 1.53427 -0.48502 0.00000 0.00000 -0.95092
3 3S 13.82869 -1.29945 0.00000 0.00000 2.97735
4 4S -4.92055 0.60960 0.00000 0.00000 -0.78543
5 5PX 0.00000 0.00000 -0.17452 0.31910 0.00000
6 5PY 0.00000 0.00000 0.31910 0.17452 0.00000
7 5PZ 0.05771 0.26116 0.00000 0.00000 -0.01779
8 6PX 0.00000 0.00000 0.15649 -0.28614 0.00000
9 6PY 0.00000 0.00000 -0.28614 -0.15649 0.00000
10 6PZ 0.72626 -0.70338 0.00000 0.00000 -0.10353
11 7PX 0.00000 0.00000 -1.50680 2.75517 0.00000
12 7PY 0.00000 0.00000 2.75517 1.50680 0.00000
13 7PZ 2.47718 2.35045 0.00000 0.00000 0.82277
14 8XX -0.05381 0.02139 0.00000 0.00000 -0.04648
15 8YY -0.05381 0.02139 0.00000 0.00000 -0.04648
16 8ZZ 0.03261 0.04891 0.00000 0.00000 -0.14738
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 -0.02969 0.05428 0.00000
19 8YZ 0.00000 0.00000 0.05428 0.02969 0.00000
20 9XX -0.33731 0.00328 0.00000 0.00000 -0.65769
21 9YY -0.33731 0.00328 0.00000 0.00000 -0.65769
22 9ZZ 0.00025 0.70052 0.00000 0.00000 -0.72041
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.32140 0.58768 0.00000
25 9YZ 0.00000 0.00000 0.58768 0.32140 0.00000
26 10XXX 0.00000 0.00000 -0.21307 0.38959 0.00000
27 10YYY 0.00000 0.00000 0.38959 0.21307 0.00000
28 10ZZZ -0.00637 0.47465 0.00000 0.00000 -0.11792
29 10XYY 0.00000 0.00000 -0.09529 0.17423 0.00000
30 10XXY 0.00000 0.00000 0.17423 0.09529 0.00000
31 10XXZ -0.03974 0.15779 0.00000 0.00000 -0.00120
32 10XZZ 0.00000 0.00000 -0.14412 0.26352 0.00000
33 10YZZ 0.00000 0.00000 0.26352 0.14412 0.00000
34 10YYZ -0.03974 0.15779 0.00000 0.00000 -0.00120
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.00961 0.03125 0.00000 0.00000 -0.15610
37 2S -1.53427 -0.48502 0.00000 0.00000 -0.95092
38 3S -13.82869 -1.29945 0.00000 0.00000 2.97735
39 4S 4.92055 0.60960 0.00000 0.00000 -0.78543
40 5PX 0.00000 0.00000 0.17452 -0.31910 0.00000
41 5PY 0.00000 0.00000 -0.31910 -0.17452 0.00000
42 5PZ 0.05771 -0.26116 0.00000 0.00000 0.01779
43 6PX 0.00000 0.00000 -0.15649 0.28614 0.00000
44 6PY 0.00000 0.00000 0.28614 0.15649 0.00000
45 6PZ 0.72626 0.70338 0.00000 0.00000 0.10353
46 7PX 0.00000 0.00000 1.50680 -2.75517 0.00000
47 7PY 0.00000 0.00000 -2.75517 -1.50680 0.00000
48 7PZ 2.47718 -2.35045 0.00000 0.00000 -0.82277
49 8XX 0.05381 0.02139 0.00000 0.00000 -0.04648
50 8YY 0.05381 0.02139 0.00000 0.00000 -0.04648
51 8ZZ -0.03261 0.04891 0.00000 0.00000 -0.14738
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.02969 0.05428 0.00000
54 8YZ 0.00000 0.00000 0.05428 0.02969 0.00000
55 9XX 0.33731 0.00328 0.00000 0.00000 -0.65769
56 9YY 0.33731 0.00328 0.00000 0.00000 -0.65769
57 9ZZ -0.00025 0.70052 0.00000 0.00000 -0.72041
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 -0.32140 0.58768 0.00000
60 9YZ 0.00000 0.00000 0.58768 0.32140 0.00000
61 10XXX 0.00000 0.00000 0.21307 -0.38959 0.00000
62 10YYY 0.00000 0.00000 -0.38959 -0.21307 0.00000
63 10ZZZ -0.00637 -0.47465 0.00000 0.00000 0.11792
64 10XYY 0.00000 0.00000 0.09529 -0.17423 0.00000
65 10XXY 0.00000 0.00000 -0.17423 -0.09529 0.00000
66 10XXZ -0.03974 -0.15779 0.00000 0.00000 0.00120
67 10XZZ 0.00000 0.00000 0.14412 -0.26352 0.00000
68 10YZZ 0.00000 0.00000 -0.26352 -0.14412 0.00000
69 10YYZ -0.03974 -0.15779 0.00000 0.00000 0.00120
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.93520 1.29201 1.46173 1.46173 1.72395
1 1 H 1S -0.03332 0.14548 0.00000 0.00000 0.00000
2 2S 15.47614 8.36114 0.00000 0.00000 0.00000
3 3S 74.17275 19.57736 0.00000 0.00000 0.00000
4 4S -3.08700 2.40643 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -1.21307 0.02947 0.00000
6 5PY 0.00000 0.00000 -0.02947 -1.21307 0.00000
7 5PZ 0.10741 -0.16575 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 4.71979 -0.11465 0.00000
9 6PY 0.00000 0.00000 0.11465 4.71979 0.00000
10 6PZ 5.46959 1.86243 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.90362 0.02195 0.00000
12 7PY 0.00000 0.00000 -0.02195 -0.90362 0.00000
13 7PZ 20.44561 7.65414 0.00000 0.00000 0.00000
14 8XX -0.08995 0.09411 0.00000 0.00000 -0.07059
15 8YY -0.08995 0.09411 0.00000 0.00000 0.07059
16 8ZZ 0.15041 -0.00884 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00591 -0.00014 0.00000
19 8YZ 0.00000 0.00000 0.00014 0.00591 0.00000
20 9XX 0.50653 1.56744 0.00000 0.00000 0.50192
21 9YY 0.50653 1.56744 0.00000 0.00000 -0.50192
22 9ZZ 2.94347 2.37990 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.03431 0.00083 0.00000
25 9YZ 0.00000 0.00000 -0.00083 -0.03431 0.00000
26 10XXX 0.00000 0.00000 -1.83564 0.04459 0.00000
27 10YYY 0.00000 0.00000 -0.04459 -1.83564 0.00000
28 10ZZZ 0.02777 0.03314 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.82092 0.01994 0.00000
30 10XXY 0.00000 0.00000 -0.01994 -0.82092 0.00000
31 10XXZ -0.05921 0.07631 0.00000 0.00000 -0.01221
32 10XZZ 0.00000 0.00000 -0.84570 0.02054 0.00000
33 10YZZ 0.00000 0.00000 -0.02054 -0.84570 0.00000
34 10YYZ -0.05921 0.07631 0.00000 0.00000 0.01221
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.03332 -0.14548 0.00000 0.00000 0.00000
37 2S -15.47614 -8.36114 0.00000 0.00000 0.00000
38 3S -74.17275 -19.57736 0.00000 0.00000 0.00000
39 4S 3.08700 -2.40643 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -1.21307 0.02947 0.00000
41 5PY 0.00000 0.00000 -0.02947 -1.21307 0.00000
42 5PZ 0.10741 -0.16575 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 4.71979 -0.11465 0.00000
44 6PY 0.00000 0.00000 0.11465 4.71979 0.00000
45 6PZ 5.46959 1.86243 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -0.90362 0.02195 0.00000
47 7PY 0.00000 0.00000 -0.02195 -0.90362 0.00000
48 7PZ 20.44561 7.65414 0.00000 0.00000 0.00000
49 8XX 0.08995 -0.09411 0.00000 0.00000 -0.07059
50 8YY 0.08995 -0.09411 0.00000 0.00000 0.07059
51 8ZZ -0.15041 0.00884 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.00591 0.00014 0.00000
54 8YZ 0.00000 0.00000 -0.00014 -0.00591 0.00000
55 9XX -0.50653 -1.56744 0.00000 0.00000 0.50192
56 9YY -0.50653 -1.56744 0.00000 0.00000 -0.50192
57 9ZZ -2.94347 -2.37990 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.03431 -0.00083 0.00000
60 9YZ 0.00000 0.00000 0.00083 0.03431 0.00000
61 10XXX 0.00000 0.00000 -1.83564 0.04459 0.00000
62 10YYY 0.00000 0.00000 -0.04459 -1.83564 0.00000
63 10ZZZ 0.02777 0.03314 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.82092 0.01994 0.00000
65 10XXY 0.00000 0.00000 -0.01994 -0.82092 0.00000
66 10XXZ -0.05921 0.07631 0.00000 0.00000 0.01221
67 10XZZ 0.00000 0.00000 -0.84570 0.02054 0.00000
68 10YZZ 0.00000 0.00000 -0.02054 -0.84570 0.00000
69 10YYZ -0.05921 0.07631 0.00000 0.00000 -0.01221
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 1.72395 1.91233 1.98457 1.98457 2.31342
1 1 H 1S 0.00000 0.00014 0.00000 0.00000 0.00000
2 2S 0.00000 -2.07598 0.00000 0.00000 0.00000
3 3S 0.00000 -1.81882 0.00000 0.00000 0.00000
4 4S 0.00000 0.47844 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.08893 0.36624 0.00000
6 5PY 0.00000 0.00000 0.36624 0.08893 0.00000
7 5PZ 0.00000 0.23256 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.55591 2.28947 0.00000
9 6PY 0.00000 0.00000 2.28947 0.55591 0.00000
10 6PZ 0.00000 -0.20809 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.78821 3.24619 0.00000
12 7PY 0.00000 0.00000 3.24619 0.78821 0.00000
13 7PZ 0.00000 2.42937 0.00000 0.00000 0.00000
14 8XX 0.00000 0.08106 0.00000 0.00000 0.00000
15 8YY 0.00000 0.08106 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.20174 0.00000 0.00000 0.00000
17 8XY -0.08151 0.00000 0.00000 0.00000 0.02101
18 8XZ 0.00000 0.00000 -0.05889 0.24252 0.00000
19 8YZ 0.00000 0.00000 0.24252 0.05889 0.00000
20 9XX 0.00000 0.14778 0.00000 0.00000 0.00000
21 9YY 0.00000 0.14778 0.00000 0.00000 0.00000
22 9ZZ 0.00000 2.77252 0.00000 0.00000 0.00000
23 9XY 0.57957 0.00000 0.00000 0.00000 1.79142
24 9XZ 0.00000 0.00000 -0.63126 2.59981 0.00000
25 9YZ 0.00000 0.00000 2.59981 0.63126 0.00000
26 10XXX 0.00000 0.00000 -0.07252 0.29867 0.00000
27 10YYY 0.00000 0.00000 0.29867 0.07252 0.00000
28 10ZZZ 0.00000 0.76420 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.03243 0.13357 0.00000
30 10XXY 0.00000 0.00000 0.13357 0.03243 0.00000
31 10XXZ 0.00000 0.15408 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -0.11890 0.48970 0.00000
33 10YZZ 0.00000 0.00000 0.48970 0.11890 0.00000
34 10YYZ 0.00000 0.15408 0.00000 0.00000 0.00000
35 10XYZ -0.01410 0.00000 0.00000 0.00000 0.30071
36 2 H 1S 0.00000 0.00014 0.00000 0.00000 0.00000
37 2S 0.00000 -2.07598 0.00000 0.00000 0.00000
38 3S 0.00000 -1.81882 0.00000 0.00000 0.00000
39 4S 0.00000 0.47844 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.08893 -0.36624 0.00000
41 5PY 0.00000 0.00000 -0.36624 -0.08893 0.00000
42 5PZ 0.00000 -0.23256 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 0.55591 -2.28947 0.00000
44 6PY 0.00000 0.00000 -2.28947 -0.55591 0.00000
45 6PZ 0.00000 0.20809 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.78821 -3.24619 0.00000
47 7PY 0.00000 0.00000 -3.24619 -0.78821 0.00000
48 7PZ 0.00000 -2.42937 0.00000 0.00000 0.00000
49 8XX 0.00000 0.08106 0.00000 0.00000 0.00000
50 8YY 0.00000 0.08106 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.20174 0.00000 0.00000 0.00000
52 8XY -0.08151 0.00000 0.00000 0.00000 -0.02101
53 8XZ 0.00000 0.00000 -0.05889 0.24252 0.00000
54 8YZ 0.00000 0.00000 0.24252 0.05889 0.00000
55 9XX 0.00000 0.14778 0.00000 0.00000 0.00000
56 9YY 0.00000 0.14778 0.00000 0.00000 0.00000
57 9ZZ 0.00000 2.77252 0.00000 0.00000 0.00000
58 9XY 0.57957 0.00000 0.00000 0.00000 -1.79142
59 9XZ 0.00000 0.00000 -0.63126 2.59981 0.00000
60 9YZ 0.00000 0.00000 2.59981 0.63126 0.00000
61 10XXX 0.00000 0.00000 0.07252 -0.29867 0.00000
62 10YYY 0.00000 0.00000 -0.29867 -0.07252 0.00000
63 10ZZZ 0.00000 -0.76420 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.03243 -0.13357 0.00000
65 10XXY 0.00000 0.00000 -0.13357 -0.03243 0.00000
66 10XXZ 0.00000 -0.15408 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.11890 -0.48970 0.00000
68 10YZZ 0.00000 0.00000 -0.48970 -0.11890 0.00000
69 10YYZ 0.00000 -0.15408 0.00000 0.00000 0.00000
70 10XYZ 0.01410 0.00000 0.00000 0.00000 0.30071
21 22 23 24 25
V V V V V
Eigenvalues -- 2.31342 2.36393 2.36393 2.53313 2.55830
1 1 H 1S 0.00000 0.00000 0.00000 -0.08743 -0.05402
2 2S 0.00000 0.00000 0.00000 -0.39077 40.76527
3 3S 0.00000 0.00000 0.00000 3.05584 61.70605
4 4S 0.00000 0.00000 0.00000 -0.47896 -1.51180
5 5PX 0.00000 -0.01159 -0.10364 0.00000 0.00000
6 5PY 0.00000 -0.10364 0.01159 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.13743 0.13461
8 6PX 0.00000 -0.05156 -0.46095 0.00000 0.00000
9 6PY 0.00000 -0.46095 0.05156 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.48935 16.79307
11 7PX 0.00000 0.01982 0.17718 0.00000 0.00000
12 7PY 0.00000 0.17718 -0.01982 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 1.04008 18.24339
14 8XX 0.01820 0.00000 0.00000 -0.09810 -0.33440
15 8YY -0.01820 0.00000 0.00000 -0.09810 -0.33440
16 8ZZ 0.00000 0.00000 0.00000 -0.27798 0.49716
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.01071 -0.09578 0.00000 0.00000
19 8YZ 0.00000 -0.09578 0.01071 0.00000 0.00000
20 9XX 1.55142 0.00000 0.00000 -1.42625 -0.22573
21 9YY -1.55142 0.00000 0.00000 -1.42625 -0.22573
22 9ZZ 0.00000 0.00000 0.00000 -0.55666 6.97629
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.14516 1.29767 0.00000 0.00000
25 9YZ 0.00000 1.29767 -0.14516 0.00000 0.00000
26 10XXX 0.00000 -0.01976 -0.17668 0.00000 0.00000
27 10YYY 0.00000 -0.17668 0.01976 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 -0.34915 -0.39194
29 10XYY 0.00000 -0.00884 -0.07902 0.00000 0.00000
30 10XXY 0.00000 -0.07902 0.00884 0.00000 0.00000
31 10XXZ 0.26042 0.00000 0.00000 -0.08352 -0.42039
32 10XZZ 0.00000 0.02339 0.20912 0.00000 0.00000
33 10YZZ 0.00000 0.20912 -0.02339 0.00000 0.00000
34 10YYZ -0.26042 0.00000 0.00000 -0.08352 -0.42039
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00000 -0.08743 0.05402
37 2S 0.00000 0.00000 0.00000 -0.39077 -40.76527
38 3S 0.00000 0.00000 0.00000 3.05585 -61.70605
39 4S 0.00000 0.00000 0.00000 -0.47896 1.51180
40 5PX 0.00000 -0.01159 -0.10364 0.00000 0.00000
41 5PY 0.00000 -0.10364 0.01159 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.13743 0.13461
43 6PX 0.00000 -0.05156 -0.46095 0.00000 0.00000
44 6PY 0.00000 -0.46095 0.05156 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 -0.48935 16.79307
46 7PX 0.00000 0.01982 0.17718 0.00000 0.00000
47 7PY 0.00000 0.17718 -0.01982 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 -1.04008 18.24339
49 8XX -0.01820 0.00000 0.00000 -0.09810 0.33440
50 8YY 0.01820 0.00000 0.00000 -0.09810 0.33440
51 8ZZ 0.00000 0.00000 0.00000 -0.27798 -0.49716
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.01071 0.09578 0.00000 0.00000
54 8YZ 0.00000 0.09578 -0.01071 0.00000 0.00000
55 9XX -1.55142 0.00000 0.00000 -1.42625 0.22573
56 9YY 1.55142 0.00000 0.00000 -1.42625 0.22573
57 9ZZ 0.00000 0.00000 0.00000 -0.55666 -6.97629
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 -0.14516 -1.29767 0.00000 0.00000
60 9YZ 0.00000 -1.29767 0.14516 0.00000 0.00000
61 10XXX 0.00000 -0.01976 -0.17668 0.00000 0.00000
62 10YYY 0.00000 -0.17668 0.01976 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.34915 -0.39194
64 10XYY 0.00000 -0.00884 -0.07902 0.00000 0.00000
65 10XXY 0.00000 -0.07902 0.00884 0.00000 0.00000
66 10XXZ 0.26042 0.00000 0.00000 0.08352 -0.42039
67 10XZZ 0.00000 0.02339 0.20912 0.00000 0.00000
68 10YZZ 0.00000 0.20912 -0.02339 0.00000 0.00000
69 10YYZ -0.26042 0.00000 0.00000 0.08352 -0.42039
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 2.97523 3.50279 3.57957 3.57957 3.84773
1 1 H 1S 0.01297 0.04657 0.00000 0.00000 0.00000
2 2S 9.01031 -8.38207 0.00000 0.00000 0.00000
3 3S 8.63200 -0.68421 0.00000 0.00000 0.00000
4 4S 1.92549 0.17053 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -2.88700 1.66764 -2.42138
6 5PY 0.00000 0.00000 -1.66764 -2.88700 0.11563
7 5PZ -0.14043 -3.89670 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 20.58607 -11.89128 7.47342
9 6PY 0.00000 0.00000 11.89128 20.58607 -0.35690
10 6PZ 2.52351 17.85679 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 1.90552 -1.10070 -0.72905
12 7PY 0.00000 0.00000 1.10070 1.90552 0.03482
13 7PZ 4.72267 1.99248 0.00000 0.00000 0.00000
14 8XX 0.20522 0.18063 0.00000 0.00000 0.00000
15 8YY 0.20522 0.18063 0.00000 0.00000 0.00000
16 8ZZ -0.01143 0.56848 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.69437 -0.40109 -0.01682
19 8YZ 0.00000 0.00000 0.40109 0.69437 0.00080
20 9XX 2.32634 -0.40065 0.00000 0.00000 0.00000
21 9YY 2.32634 -0.40065 0.00000 0.00000 0.00000
22 9ZZ 3.56947 7.33166 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 5.38749 -3.11202 0.07663
25 9YZ 0.00000 0.00000 3.11202 5.38749 -0.00366
26 10XXX 0.00000 0.00000 -4.67754 2.70192 -3.62105
27 10YYY 0.00000 0.00000 -2.70192 -4.67754 0.17292
28 10ZZZ 0.25397 -4.40037 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -2.09186 1.20834 -1.61938
30 10XXY 0.00000 0.00000 -1.20834 -2.09186 0.07733
31 10XXZ 0.26300 -2.42474 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -1.30632 0.75458 -1.60684
33 10YZZ 0.00000 0.00000 -0.75458 -1.30632 0.07674
34 10YYZ 0.26300 -2.42474 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.01297 0.04657 0.00000 0.00000 0.00000
37 2S -9.01031 -8.38207 0.00000 0.00000 0.00000
38 3S -8.63200 -0.68421 0.00000 0.00000 0.00000
39 4S -1.92549 0.17053 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 2.88700 -1.66764 -2.42138
41 5PY 0.00000 0.00000 1.66764 2.88700 0.11563
42 5PZ -0.14043 3.89670 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -20.58607 11.89128 7.47342
44 6PY 0.00000 0.00000 -11.89128 -20.58607 -0.35690
45 6PZ 2.52351 -17.85679 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -1.90552 1.10070 -0.72905
47 7PY 0.00000 0.00000 -1.10070 -1.90552 0.03482
48 7PZ 4.72267 -1.99248 0.00000 0.00000 0.00000
49 8XX -0.20522 0.18063 0.00000 0.00000 0.00000
50 8YY -0.20522 0.18063 0.00000 0.00000 0.00000
51 8ZZ 0.01143 0.56848 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.69437 -0.40109 0.01682
54 8YZ 0.00000 0.00000 0.40109 0.69437 -0.00080
55 9XX -2.32634 -0.40065 0.00000 0.00000 0.00000
56 9YY -2.32634 -0.40065 0.00000 0.00000 0.00000
57 9ZZ -3.56947 7.33166 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 5.38749 -3.11202 -0.07663
60 9YZ 0.00000 0.00000 3.11202 5.38749 0.00366
61 10XXX 0.00000 0.00000 4.67754 -2.70192 -3.62105
62 10YYY 0.00000 0.00000 2.70192 4.67754 0.17292
63 10ZZZ 0.25397 4.40037 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 2.09186 -1.20834 -1.61938
65 10XXY 0.00000 0.00000 1.20834 2.09186 0.07733
66 10XXZ 0.26300 2.42474 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 1.30632 -0.75458 -1.60684
68 10YZZ 0.00000 0.00000 0.75458 1.30632 0.07674
69 10YYZ 0.26300 2.42474 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 3.84773 4.78114 5.30709 5.38771 5.38771
1 1 H 1S 0.00000 -0.13491 0.01012 0.00000 0.00000
2 2S 0.00000 -3.61245 75.02231 0.00000 0.00000
3 3S 0.00000 1.49286 43.31101 0.00000 0.00000
4 4S 0.00000 -0.27500 -0.18063 0.00000 0.00000
5 5PX -0.11563 0.00000 0.00000 0.00000 0.00000
6 5PY -2.42138 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -5.35394 0.09959 0.00000 0.00000
8 6PX 0.35690 0.00000 0.00000 -0.00001 0.00000
9 6PY 7.47342 0.00000 0.00000 0.00000 -0.00001
10 6PZ 0.00000 19.39039 34.41871 0.00000 0.00000
11 7PX -0.03482 0.00000 0.00000 0.00000 0.00000
12 7PY -0.72905 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.48716 14.13733 0.00000 0.00000
14 8XX 0.00000 -0.01842 -0.50359 0.00000 0.00000
15 8YY 0.00000 -0.01842 -0.50359 0.00000 0.00000
16 8ZZ 0.00000 0.02497 0.96831 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.00080 0.00000 0.00000 0.00000 0.00000
19 8YZ -0.01682 0.00000 0.00000 0.00000 0.00000
20 9XX 0.00000 -0.88846 0.85532 0.00000 0.00000
21 9YY 0.00000 -0.88846 0.85532 0.00000 0.00000
22 9ZZ 0.00000 2.79429 10.45136 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00366 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.07663 0.00000 0.00000 0.00000 0.00000
26 10XXX -0.17292 0.00000 0.00000 -0.39945 0.20950
27 10YYY -3.62105 0.00000 0.00000 -0.20950 -0.39945
28 10ZZZ 0.00000 -7.40258 -0.87405 0.00000 0.00000
29 10XYY -0.07733 0.00000 0.00000 0.53592 -0.28107
30 10XXY -1.61938 0.00000 0.00000 0.28107 0.53592
31 10XXZ 0.00000 -3.29648 -0.66683 0.00000 0.00000
32 10XZZ -0.07674 0.00000 0.00000 0.00000 0.00000
33 10YZZ -1.60684 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00000 -3.29648 -0.66683 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 -0.13491 -0.01012 0.00000 0.00000
37 2S 0.00000 -3.61245 -75.02231 0.00000 0.00000
38 3S 0.00000 1.49286 -43.31101 0.00000 0.00000
39 4S 0.00000 -0.27500 0.18063 0.00000 0.00000
40 5PX -0.11563 0.00000 0.00000 0.00000 0.00000
41 5PY -2.42138 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00000 5.35394 0.09959 0.00000 0.00000
43 6PX 0.35690 0.00000 0.00000 -0.00001 0.00000
44 6PY 7.47342 0.00000 0.00000 0.00000 -0.00001
45 6PZ 0.00000 -19.39039 34.41871 0.00000 0.00000
46 7PX -0.03482 0.00000 0.00000 0.00000 0.00000
47 7PY -0.72905 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.48716 14.13733 0.00000 0.00000
49 8XX 0.00000 -0.01842 0.50359 0.00000 0.00000
50 8YY 0.00000 -0.01842 0.50359 0.00000 0.00000
51 8ZZ 0.00000 0.02497 -0.96831 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00080 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.01682 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 -0.88846 -0.85532 0.00000 0.00000
56 9YY 0.00000 -0.88846 -0.85532 0.00000 0.00000
57 9ZZ 0.00000 2.79429 -10.45136 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.00366 0.00000 0.00000 0.00000 0.00000
60 9YZ -0.07663 0.00000 0.00000 0.00000 0.00000
61 10XXX -0.17292 0.00000 0.00000 -0.39945 0.20950
62 10YYY -3.62105 0.00000 0.00000 -0.20950 -0.39945
63 10ZZZ 0.00000 7.40258 -0.87405 0.00000 0.00000
64 10XYY -0.07733 0.00000 0.00000 0.53592 -0.28107
65 10XXY -1.61938 0.00000 0.00000 0.28107 0.53592
66 10XXZ 0.00000 3.29648 -0.66683 0.00000 0.00000
67 10XZZ -0.07674 0.00000 0.00000 0.00000 0.00000
68 10YZZ -1.60684 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 3.29648 -0.66683 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 5.45473 5.45473 6.48222 6.48222 6.51888
1 1 H 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 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX -5.59166 4.05542 0.00000 0.00000 0.00000
6 5PY -4.05542 -5.59166 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 23.23074 -16.84837 0.00000 0.00000 0.00000
9 6PY 16.84837 23.23074 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.79873 0.57929 0.00000 0.00000 0.00000
12 7PY -0.57929 -0.79873 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8XX 0.00000 0.00000 0.00000 0.11221 0.17876
15 8YY 0.00000 0.00000 0.00000 -0.11221 -0.17876
16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.12956 0.00000 0.00000
18 8XZ 0.39267 -0.28479 0.00000 0.00000 0.00000
19 8YZ 0.28479 0.39267 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 0.00000 -0.14403 1.41337
21 9YY 0.00000 0.00000 0.00000 0.14403 -1.41337
22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 -0.16631 0.00000 0.00000
24 9XZ 2.74964 -1.99421 0.00000 0.00000 0.00000
25 9YZ 1.99421 2.74964 0.00000 0.00000 0.00000
26 10XXX -8.12924 5.89583 0.00000 0.00000 0.00000
27 10YYY -5.89583 -8.12924 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 10XYY -3.63550 2.63669 0.00000 0.00000 0.00000
30 10XXY -2.63669 -3.63550 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 0.00000 0.54722 1.23410
32 10XZZ -3.44286 2.49698 0.00000 0.00000 0.00000
33 10YZZ -2.49698 -3.44286 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 0.00000 -0.54722 -1.23410
35 10XYZ 0.00000 0.00000 0.63187 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
37 2S 0.00000 0.00000 0.00000 0.00000 0.00000
38 3S 0.00000 0.00000 0.00000 0.00000 0.00000
39 4S 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PX 5.59166 -4.05542 0.00000 0.00000 0.00000
41 5PY 4.05542 5.59166 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PX -23.23074 16.84837 0.00000 0.00000 0.00000
44 6PY -16.84837 -23.23074 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PX 0.79873 -0.57929 0.00000 0.00000 0.00000
47 7PY 0.57929 0.79873 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 8XX 0.00000 0.00000 0.00000 0.11221 -0.17876
50 8YY 0.00000 0.00000 0.00000 -0.11221 0.17876
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.12956 0.00000 0.00000
53 8XZ 0.39267 -0.28479 0.00000 0.00000 0.00000
54 8YZ 0.28479 0.39267 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 -0.14403 -1.41337
56 9YY 0.00000 0.00000 0.00000 0.14403 1.41337
57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 -0.16631 0.00000 0.00000
59 9XZ 2.74964 -1.99421 0.00000 0.00000 0.00000
60 9YZ 1.99421 2.74964 0.00000 0.00000 0.00000
61 10XXX 8.12924 -5.89583 0.00000 0.00000 0.00000
62 10YYY 5.89583 8.12924 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10XYY 3.63550 -2.63669 0.00000 0.00000 0.00000
65 10XXY 2.63669 3.63550 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00000 -0.54722 1.23410
67 10XZZ 3.44286 -2.49698 0.00000 0.00000 0.00000
68 10YZZ 2.49698 3.44286 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00000 0.54722 -1.23410
70 10XYZ 0.00000 0.00000 -0.63187 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 6.51888 6.57605 6.75182 6.75182 6.81445
1 1 H 1S 0.00000 -0.51333 0.00000 0.00000 0.00000
2 2S 0.00000 25.62118 0.00000 0.00000 0.00000
3 3S 0.00000 15.69907 0.00000 0.00000 0.00000
4 4S 0.00000 -1.42448 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.00001 0.00001 -0.43679
6 5PY 0.00000 0.00000 0.00001 0.00001 -0.48939
7 5PZ 0.00000 0.22855 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00004 -0.00005 0.05460
9 6PY 0.00000 0.00000 -0.00005 -0.00004 0.06117
10 6PZ 0.00000 14.50590 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.06419
12 7PY 0.00000 0.00000 0.00000 0.00000 0.07192
13 7PZ 0.00000 3.57495 0.00000 0.00000 0.00000
14 8XX 0.00000 -0.85698 0.00000 0.00000 0.00000
15 8YY 0.00000 -0.85698 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.83351 0.00000 0.00000 0.00000
17 8XY 0.20642 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 -0.27645
19 8YZ 0.00000 0.00000 0.00000 0.00000 -0.30975
20 9XX 0.00000 -1.73336 0.00000 0.00000 0.00000
21 9YY 0.00000 -1.73336 0.00000 0.00000 0.00000
22 9ZZ 0.00000 1.77164 0.00000 0.00000 0.00000
23 9XY 1.63202 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 -0.00001 0.84222
25 9YZ 0.00000 0.00000 -0.00001 0.00000 0.94365
26 10XXX 0.00000 0.00000 0.51478 -0.63912 -0.61293
27 10YYY 0.00000 0.00000 -0.63912 -0.51478 -0.68674
28 10ZZZ 0.00000 -1.54566 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.69068 0.85750 -0.27411
30 10XXY 0.00000 0.00000 0.85750 0.69068 -0.30712
31 10XXZ 0.00000 -1.74773 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -0.00001 0.00001 0.84637
33 10YZZ 0.00000 0.00000 0.00001 0.00001 0.94830
34 10YYZ 0.00000 -1.74773 0.00000 0.00000 0.00000
35 10XYZ 1.42501 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.51333 0.00000 0.00000 0.00000
37 2S 0.00000 -25.62118 0.00000 0.00000 0.00000
38 3S 0.00000 -15.69907 0.00000 0.00000 0.00000
39 4S 0.00000 1.42448 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00001 -0.00001 -0.43679
41 5PY 0.00000 0.00000 -0.00001 -0.00001 -0.48939
42 5PZ 0.00000 0.22855 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -0.00004 0.00005 0.05460
44 6PY 0.00000 0.00000 0.00005 0.00004 0.06117
45 6PZ 0.00000 14.50590 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 0.06419
47 7PY 0.00000 0.00000 0.00000 0.00000 0.07192
48 7PZ 0.00000 3.57495 0.00000 0.00000 0.00000
49 8XX 0.00000 0.85698 0.00000 0.00000 0.00000
50 8YY 0.00000 0.85698 0.00000 0.00000 0.00000
51 8ZZ 0.00000 -0.83351 0.00000 0.00000 0.00000
52 8XY -0.20642 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.27645
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.30975
55 9XX 0.00000 1.73336 0.00000 0.00000 0.00000
56 9YY 0.00000 1.73336 0.00000 0.00000 0.00000
57 9ZZ 0.00000 -1.77164 0.00000 0.00000 0.00000
58 9XY -1.63202 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.00001 -0.84222
60 9YZ 0.00000 0.00000 -0.00001 0.00000 -0.94365
61 10XXX 0.00000 0.00000 -0.51478 0.63912 -0.61293
62 10YYY 0.00000 0.00000 0.63912 0.51478 -0.68674
63 10ZZZ 0.00000 -1.54566 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.69068 -0.85750 -0.27411
65 10XXY 0.00000 0.00000 -0.85750 -0.69068 -0.30712
66 10XXZ 0.00000 -1.74773 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00001 -0.00001 0.84637
68 10YZZ 0.00000 0.00000 -0.00001 -0.00001 0.94830
69 10YYZ 0.00000 -1.74773 0.00000 0.00000 0.00000
70 10XYZ 1.42501 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 6.81445 6.86915 7.10824 7.10824 7.44526
1 1 H 1S 0.00000 0.54506 0.00000 0.00000 0.00000
2 2S 0.00000 -7.67276 0.00000 0.00000 0.00000
3 3S 0.00000 -1.85472 0.00000 0.00000 0.00000
4 4S 0.00000 0.30043 0.00000 0.00000 0.00000
5 5PX -0.48939 0.00000 -1.83397 1.76582 0.00000
6 5PY 0.43679 0.00000 -1.76582 -1.83397 0.00000
7 5PZ 0.00000 -3.20015 0.00000 0.00000 0.00000
8 6PX 0.06117 0.00000 15.89853 -15.30777 0.00000
9 6PY -0.05460 0.00000 15.30777 15.89853 0.00000
10 6PZ 0.00000 13.54466 0.00000 0.00000 0.00000
11 7PX 0.07192 0.00000 1.23977 -1.19370 0.00000
12 7PY -0.06419 0.00000 1.19370 1.23977 0.00000
13 7PZ 0.00000 0.84516 0.00000 0.00000 0.00000
14 8XX 0.00000 0.34312 0.00000 0.00000 0.70390
15 8YY 0.00000 0.34312 0.00000 0.00000 -0.70390
16 8ZZ 0.00000 1.37525 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.30975 0.00000 0.96834 -0.93236 0.00000
19 8YZ 0.27645 0.00000 0.93236 0.96834 0.00000
20 9XX 0.00000 0.63340 0.00000 0.00000 -0.26925
21 9YY 0.00000 0.63340 0.00000 0.00000 0.26925
22 9ZZ 0.00000 5.78223 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.94365 0.00000 3.90740 -3.76221 0.00000
25 9YZ -0.84222 0.00000 3.76221 3.90740 0.00000
26 10XXX -0.68674 0.00000 -4.12885 3.97543 0.00000
27 10YYY 0.61293 0.00000 -3.97543 -4.12885 0.00000
28 10ZZZ 0.00000 -2.40086 0.00000 0.00000 0.00000
29 10XYY -0.30712 0.00000 -1.84648 1.77787 0.00000
30 10XXY 0.27411 0.00000 -1.77787 -1.84648 0.00000
31 10XXZ 0.00000 -2.25192 0.00000 0.00000 -0.35531
32 10XZZ 0.94830 0.00000 -0.19415 0.18694 0.00000
33 10YZZ -0.84637 0.00000 -0.18694 -0.19415 0.00000
34 10YYZ 0.00000 -2.25192 0.00000 0.00000 0.35531
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.54506 0.00000 0.00000 0.00000
37 2S 0.00000 -7.67276 0.00000 0.00000 0.00000
38 3S 0.00000 -1.85472 0.00000 0.00000 0.00000
39 4S 0.00000 0.30043 0.00000 0.00000 0.00000
40 5PX -0.48939 0.00000 1.83397 -1.76582 0.00000
41 5PY 0.43679 0.00000 1.76582 1.83397 0.00000
42 5PZ 0.00000 3.20015 0.00000 0.00000 0.00000
43 6PX 0.06117 0.00000 -15.89853 15.30777 0.00000
44 6PY -0.05460 0.00000 -15.30777 -15.89853 0.00000
45 6PZ 0.00000 -13.54466 0.00000 0.00000 0.00000
46 7PX 0.07192 0.00000 -1.23977 1.19370 0.00000
47 7PY -0.06419 0.00000 -1.19370 -1.23977 0.00000
48 7PZ 0.00000 -0.84516 0.00000 0.00000 0.00000
49 8XX 0.00000 0.34312 0.00000 0.00000 0.70390
50 8YY 0.00000 0.34312 0.00000 0.00000 -0.70390
51 8ZZ 0.00000 1.37525 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.30975 0.00000 0.96834 -0.93236 0.00000
54 8YZ -0.27645 0.00000 0.93236 0.96834 0.00000
55 9XX 0.00000 0.63340 0.00000 0.00000 -0.26925
56 9YY 0.00000 0.63340 0.00000 0.00000 0.26925
57 9ZZ 0.00000 5.78223 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.94365 0.00000 3.90740 -3.76221 0.00000
60 9YZ 0.84222 0.00000 3.76221 3.90740 0.00000
61 10XXX -0.68674 0.00000 4.12885 -3.97543 0.00000
62 10YYY 0.61293 0.00000 3.97543 4.12885 0.00000
63 10ZZZ 0.00000 2.40086 0.00000 0.00000 0.00000
64 10XYY -0.30712 0.00000 1.84648 -1.77787 0.00000
65 10XXY 0.27411 0.00000 1.77787 1.84648 0.00000
66 10XXZ 0.00000 2.25192 0.00000 0.00000 0.35531
67 10XZZ 0.94830 0.00000 0.19415 -0.18694 0.00000
68 10YZZ -0.84637 0.00000 0.18694 0.19415 0.00000
69 10YYZ 0.00000 2.25192 0.00000 0.00000 -0.35531
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 7.44527 8.38615 8.54928 8.67874 8.67874
1 1 H 1S 0.00000 -0.50457 -0.18506 0.00000 0.00000
2 2S 0.00000 -2.66797 77.68573 0.00000 0.00000
3 3S 0.00000 0.81616 10.67348 0.00000 0.00000
4 4S 0.00000 -0.07889 0.29374 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -1.26321 0.08685
6 5PY 0.00000 0.00000 0.00000 -0.08685 -1.26321
7 5PZ 0.00000 -0.97460 -2.84210 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 5.81909 -0.40010
9 6PY 0.00000 0.00000 0.00000 0.40010 5.81909
10 6PZ 0.00000 4.03689 50.63540 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.40576 0.02790
12 7PY 0.00000 0.00000 0.00000 -0.02790 -0.40576
13 7PZ 0.00000 1.23983 4.35962 0.00000 0.00000
14 8XX 0.00000 0.47879 -0.65777 0.00000 0.00000
15 8YY 0.00000 0.47879 -0.65777 0.00000 0.00000
16 8ZZ 0.00000 -0.27604 2.56167 0.00000 0.00000
17 8XY 0.81279 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.27390 -0.01883
19 8YZ 0.00000 0.00000 0.00000 0.01883 0.27390
20 9XX 0.00000 -0.75495 2.41775 0.00000 0.00000
21 9YY 0.00000 -0.75495 2.41775 0.00000 0.00000
22 9ZZ 0.00000 2.15300 9.49134 0.00000 0.00000
23 9XY -0.31090 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.16997 -0.01169
25 9YZ 0.00000 0.00000 0.00000 0.01169 0.16997
26 10XXX 0.00000 0.00000 0.00000 -3.47558 0.23897
27 10YYY 0.00000 0.00000 0.00000 -0.23897 -3.47558
28 10ZZZ 0.00000 -0.20325 -8.99104 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -1.55432 0.10687
30 10XXY 0.00000 0.00000 0.00000 -0.10687 -1.55432
31 10XXZ 0.00000 -0.62867 -2.85623 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.98835 0.06796
33 10YZZ 0.00000 0.00000 0.00000 -0.06796 -0.98835
34 10YYZ 0.00000 -0.62867 -2.85623 0.00000 0.00000
35 10XYZ -0.41028 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 -0.50457 0.18506 0.00000 0.00000
37 2S 0.00000 -2.66797 -77.68573 0.00000 0.00000
38 3S 0.00000 0.81616 -10.67348 0.00000 0.00000
39 4S 0.00000 -0.07889 -0.29374 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -1.26321 0.08685
41 5PY 0.00000 0.00000 0.00000 -0.08685 -1.26321
42 5PZ 0.00000 0.97460 -2.84210 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 5.81909 -0.40010
44 6PY 0.00000 0.00000 0.00000 0.40010 5.81909
45 6PZ 0.00000 -4.03689 50.63540 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.40576 0.02790
47 7PY 0.00000 0.00000 0.00000 -0.02790 -0.40576
48 7PZ 0.00000 -1.23983 4.35962 0.00000 0.00000
49 8XX 0.00000 0.47879 0.65777 0.00000 0.00000
50 8YY 0.00000 0.47879 0.65777 0.00000 0.00000
51 8ZZ 0.00000 -0.27604 -2.56167 0.00000 0.00000
52 8XY 0.81279 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.27390 0.01883
54 8YZ 0.00000 0.00000 0.00000 -0.01883 -0.27390
55 9XX 0.00000 -0.75495 -2.41775 0.00000 0.00000
56 9YY 0.00000 -0.75495 -2.41775 0.00000 0.00000
57 9ZZ 0.00000 2.15300 -9.49134 0.00000 0.00000
58 9XY -0.31090 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.16997 0.01169
60 9YZ 0.00000 0.00000 0.00000 -0.01169 -0.16997
61 10XXX 0.00000 0.00000 0.00000 -3.47558 0.23897
62 10YYY 0.00000 0.00000 0.00000 -0.23897 -3.47558
63 10ZZZ 0.00000 0.20325 -8.99104 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -1.55432 0.10687
65 10XXY 0.00000 0.00000 0.00000 -0.10687 -1.55432
66 10XXZ 0.00000 0.62867 -2.85623 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.98835 0.06796
68 10YZZ 0.00000 0.00000 0.00000 -0.06796 -0.98835
69 10YYZ 0.00000 0.62867 -2.85623 0.00000 0.00000
70 10XYZ 0.41028 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 9.21949 9.70456 9.70456 10.28701 10.28701
1 1 H 1S -0.20708 0.00000 0.00000 0.00000 0.00000
2 2S -2.83914 0.00000 0.00000 0.00000 0.00000
3 3S 0.99010 0.00000 0.00000 0.00000 0.00000
4 4S -0.15571 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -3.24943 2.10921 -0.43906 -0.80018
6 5PY 0.00000 -2.10921 -3.24943 -0.80018 0.43906
7 5PZ -3.56260 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 15.14540 -9.83091 -0.66160 -1.20575
9 6PY 0.00000 9.83091 15.14540 -1.20575 0.66160
10 6PZ 16.14882 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.57851 0.37551 0.05431 0.09899
12 7PY 0.00000 -0.37551 -0.57851 0.09899 -0.05431
13 7PZ 0.00943 0.00000 0.00000 0.00000 0.00000
14 8XX 0.16237 0.00000 0.00000 0.00000 0.00000
15 8YY 0.16237 0.00000 0.00000 0.00000 0.00000
16 8ZZ -0.46093 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.27805 0.18048 0.30970 0.56443
19 8YZ 0.00000 -0.18048 -0.27805 0.56443 -0.30970
20 9XX -0.76129 0.00000 0.00000 0.00000 0.00000
21 9YY -0.76129 0.00000 0.00000 0.00000 0.00000
22 9ZZ 2.52686 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 1.34742 -0.87461 0.23760 0.43302
25 9YZ 0.00000 0.87461 1.34742 0.43302 -0.23760
26 10XXX 0.00000 -6.48172 4.20730 0.12839 0.23399
27 10YYY 0.00000 -4.20730 -6.48172 0.23399 -0.12839
28 10ZZZ -6.24945 0.00000 0.00000 0.00000 0.00000
29 10XYY 0.00000 -2.89871 1.88156 0.05742 0.10465
30 10XXY 0.00000 -1.88156 -2.89871 0.10465 -0.05742
31 10XXZ -3.26006 0.00000 0.00000 0.00000 0.00000
32 10XZZ 0.00000 -2.63125 1.70795 0.79995 1.45789
33 10YZZ 0.00000 -1.70795 -2.63125 1.45789 -0.79995
34 10YYZ -3.26006 0.00000 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.20708 0.00000 0.00000 0.00000 0.00000
37 2S -2.83914 0.00000 0.00000 0.00000 0.00000
38 3S 0.99010 0.00000 0.00000 0.00000 0.00000
39 4S -0.15571 0.00000 0.00000 0.00000 0.00000
40 5PX 0.00000 3.24943 -2.10921 -0.43906 -0.80018
41 5PY 0.00000 2.10921 3.24943 -0.80018 0.43906
42 5PZ 3.56260 0.00000 0.00000 0.00000 0.00000
43 6PX 0.00000 -15.14540 9.83091 -0.66160 -1.20575
44 6PY 0.00000 -9.83091 -15.14540 -1.20575 0.66160
45 6PZ -16.14882 0.00000 0.00000 0.00000 0.00000
46 7PX 0.00000 0.57851 -0.37551 0.05431 0.09899
47 7PY 0.00000 0.37551 0.57851 0.09899 -0.05431
48 7PZ -0.00943 0.00000 0.00000 0.00000 0.00000
49 8XX 0.16237 0.00000 0.00000 0.00000 0.00000
50 8YY 0.16237 0.00000 0.00000 0.00000 0.00000
51 8ZZ -0.46093 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 -0.27805 0.18048 -0.30970 -0.56443
54 8YZ 0.00000 -0.18048 -0.27805 -0.56443 0.30970
55 9XX -0.76129 0.00000 0.00000 0.00000 0.00000
56 9YY -0.76129 0.00000 0.00000 0.00000 0.00000
57 9ZZ 2.52686 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 1.34742 -0.87461 -0.23760 -0.43302
60 9YZ 0.00000 0.87461 1.34742 -0.43302 0.23760
61 10XXX 0.00000 6.48172 -4.20730 0.12839 0.23399
62 10YYY 0.00000 4.20730 6.48172 0.23399 -0.12839
63 10ZZZ 6.24945 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.00000 2.89871 -1.88156 0.05742 0.10465
65 10XXY 0.00000 1.88156 2.89871 0.10465 -0.05742
66 10XXZ 3.26006 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 2.63125 -1.70795 0.79995 1.45789
68 10YZZ 0.00000 1.70795 2.63125 1.45789 -0.79995
69 10YYZ 3.26006 0.00000 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
V V V V V
Eigenvalues -- 10.83741 10.90202 10.90204 13.06956 13.30565
1 1 H 1S 0.00712 0.00000 0.00000 -0.39305 -0.60892
2 2S 21.65084 0.00000 0.00000 52.56971 7.91123
3 3S 20.86086 0.00000 0.00000 15.78161 2.07575
4 4S -0.30014 0.00000 0.00000 -0.98674 -0.29357
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 3.12727 0.00000 0.00000 1.07514 0.35884
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -3.08082 0.00000 0.00000 26.98584 -2.61737
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 6.31308 0.00000 0.00000 4.13878 -0.28710
14 8XX -0.62629 1.46859 0.00000 -2.65497 -1.56380
15 8YY -0.62629 -1.46859 0.00000 -2.65497 -1.56380
16 8ZZ 0.68809 0.00000 0.00000 0.79061 -3.33455
17 8XY 0.00000 0.00000 1.69578 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 9XX -1.42039 0.59923 0.00000 -1.34580 -1.40331
21 9YY -1.42039 -0.59923 0.00000 -1.34580 -1.40331
22 9ZZ 1.55811 0.00000 0.00000 3.64458 -2.95267
23 9XY 0.00000 0.00000 0.69193 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
28 10ZZZ 6.85648 0.00000 0.00000 -3.15303 -0.65330
29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
31 10XXZ 2.51277 1.21013 0.00000 -1.77324 0.33697
32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10YYZ 2.51277 -1.21013 0.00000 -1.77324 0.33697
35 10XYZ 0.00000 0.00000 1.39734 0.00000 0.00000
36 2 H 1S -0.00712 0.00000 0.00000 0.39305 -0.60892
37 2S -21.65084 0.00000 0.00000 -52.56971 7.91123
38 3S -20.86086 0.00000 0.00000 -15.78161 2.07575
39 4S 0.30014 0.00000 0.00000 0.98674 -0.29357
40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PZ 3.12727 0.00000 0.00000 1.07514 -0.35884
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44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 6PZ -3.08082 0.00000 0.00000 26.98584 2.61737
46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ 6.31308 0.00000 0.00000 4.13878 0.28710
49 8XX 0.62629 -1.46859 0.00000 2.65497 -1.56380
50 8YY 0.62629 1.46859 0.00000 2.65497 -1.56380
51 8ZZ -0.68809 0.00000 0.00000 -0.79061 -3.33455
52 8XY 0.00000 0.00000 -1.69578 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 1.42039 -0.59923 0.00000 1.34580 -1.40331
56 9YY 1.42039 0.59923 0.00000 1.34580 -1.40331
57 9ZZ -1.55811 0.00000 0.00000 -3.64458 -2.95267
58 9XY 0.00000 0.00000 -0.69193 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 6.85648 0.00000 0.00000 -3.15303 0.65330
64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 2.51277 1.21013 0.00000 -1.77324 -0.33697
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 2.51277 -1.21013 0.00000 -1.77324 -0.33697
70 10XYZ 0.00000 0.00000 1.39734 0.00000 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 14.68878 14.68878 17.85949 26.84810 33.63762
1 1 H 1S 0.00000 0.00000 0.59576 -5.16272 -6.19610
2 2S 0.00000 0.00000 127.60010 9.24351 8.28895
3 3S 0.00000 0.00000 13.32322 2.71456 0.43835
4 4S 0.00000 0.00000 1.94379 -0.32213 -1.07149
5 5PX -2.07693 2.70082 0.00000 0.00000 0.00000
6 5PY 2.70082 2.07693 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -22.03675 0.67668 -2.62914
8 6PX -2.13386 2.77485 0.00000 0.00000 0.00000
9 6PY 2.77485 2.13386 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 124.58265 -1.07191 -0.60757
11 7PX -0.73126 0.95092 0.00000 0.00000 0.00000
12 7PY 0.95092 0.73126 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 7.97243 1.04544 -1.20352
14 8XX 0.00000 0.00000 -1.16429 -3.32243 -3.04325
15 8YY 0.00000 0.00000 -1.16429 -3.32243 -3.04325
16 8ZZ 0.00000 0.00000 1.60218 -1.81038 -4.88043
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -2.16589 2.81651 0.00000 0.00000 0.00000
19 8YZ 2.81651 2.16589 0.00000 0.00000 0.00000
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21 9YY 0.00000 0.00000 10.42145 -2.42327 -2.57914
22 9ZZ 0.00000 0.00000 25.08363 -0.89111 -2.94528
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ -1.33246 1.73272 0.00000 0.00000 0.00000
25 9YZ 1.73272 1.33246 0.00000 0.00000 0.00000
26 10XXX -0.36937 0.48033 0.00000 0.00000 0.00000
27 10YYY 0.48033 0.36937 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 -33.41891 2.21737 -0.48257
29 10XYY -0.16519 0.21481 0.00000 0.00000 0.00000
30 10XXY 0.21481 0.16519 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 -15.98200 0.34519 0.25997
32 10XZZ -1.30415 1.69591 0.00000 0.00000 0.00000
33 10YZZ 1.69591 1.30415 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 -15.98200 0.34519 0.25997
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 -0.59576 -5.16272 6.19610
37 2S 0.00000 0.00000-127.60010 9.24351 -8.28895
38 3S 0.00000 0.00000 -13.32322 2.71456 -0.43835
39 4S 0.00000 0.00000 -1.94379 -0.32213 1.07149
40 5PX 2.07693 -2.70082 0.00000 0.00000 0.00000
41 5PY -2.70082 -2.07693 0.00000 0.00000 0.00000
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43 6PX 2.13386 -2.77485 0.00000 0.00000 0.00000
44 6PY -2.77485 -2.13386 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 124.58265 1.07191 -0.60757
46 7PX 0.73126 -0.95092 0.00000 0.00000 0.00000
47 7PY -0.95092 -0.73126 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 7.97243 -1.04544 -1.20352
49 8XX 0.00000 0.00000 1.16429 -3.32243 3.04325
50 8YY 0.00000 0.00000 1.16429 -3.32243 3.04325
51 8ZZ 0.00000 0.00000 -1.60218 -1.81038 4.88043
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ -2.16589 2.81651 0.00000 0.00000 0.00000
54 8YZ 2.81651 2.16589 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 -10.42145 -2.42327 2.57914
56 9YY 0.00000 0.00000 -10.42145 -2.42327 2.57914
57 9ZZ 0.00000 0.00000 -25.08363 -0.89111 2.94528
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -1.33246 1.73272 0.00000 0.00000 0.00000
60 9YZ 1.73272 1.33246 0.00000 0.00000 0.00000
61 10XXX 0.36937 -0.48033 0.00000 0.00000 0.00000
62 10YYY -0.48033 -0.36937 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 -33.41891 -2.21737 -0.48257
64 10XYY 0.16519 -0.21481 0.00000 0.00000 0.00000
65 10XXY -0.21481 -0.16519 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 -15.98200 -0.34519 0.25997
67 10XZZ 1.30415 -1.69591 0.00000 0.00000 0.00000
68 10YZZ -1.69591 -1.30415 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 -15.98200 -0.34519 0.25997
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Beta Molecular Orbital Coefficients:
1 2 3 4 5
O V V V V
Eigenvalues -- -0.43482 0.06783 0.10374 0.30855 0.30855
1 1 H 1S 0.09604 0.02555 0.01986 0.00000 0.00000
2 2S 0.20748 -0.16625 0.06739 0.00000 0.00000
3 3S 0.22326 -2.80922 1.17261 0.00000 0.00000
4 4S 0.07962 3.92413 -1.00028 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.29467 0.25842
6 5PY 0.00000 0.00000 0.00000 -0.25842 -0.29467
7 5PZ 0.01440 -0.04233 -0.02953 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 1.04797 -0.91902
9 6PY 0.00000 0.00000 0.00000 0.91902 1.04797
10 6PZ -0.01842 -0.07181 0.07719 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.57245 0.50201
12 7PY 0.00000 0.00000 0.00000 -0.50201 -0.57245
13 7PZ 0.00459 -0.60462 -0.12620 0.00000 0.00000
14 8XX 0.00079 0.01346 -0.01608 0.00000 0.00000
15 8YY 0.00079 0.01346 -0.01608 0.00000 0.00000
16 8ZZ 0.00384 -0.00673 -0.03928 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00066 -0.00058
19 8YZ 0.00000 0.00000 0.00000 0.00058 0.00066
20 9XX 0.00229 0.09358 -0.13736 0.00000 0.00000
21 9YY 0.00229 0.09358 -0.13736 0.00000 0.00000
22 9ZZ -0.00669 0.02729 -0.24556 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 -0.00929 0.00815
25 9YZ 0.00000 0.00000 0.00000 -0.00815 -0.00929
26 10XXX 0.00000 0.00000 0.00000 -0.43048 0.37752
27 10YYY 0.00000 0.00000 0.00000 -0.37752 -0.43048
28 10ZZZ 0.00849 -0.02989 -0.08699 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -0.19252 0.16883
30 10XXY 0.00000 0.00000 0.00000 -0.16883 -0.19252
31 10XXZ 0.00385 -0.00456 -0.02066 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.19636 0.17220
33 10YZZ 0.00000 0.00000 0.00000 -0.17220 -0.19636
34 10YYZ 0.00385 -0.00456 -0.02066 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.09604 -0.02555 0.01986 0.00000 0.00000
37 2S 0.20748 0.16625 0.06739 0.00000 0.00000
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39 4S 0.07962 -3.92413 -1.00028 0.00000 0.00000
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41 5PY 0.00000 0.00000 0.00000 -0.25842 -0.29467
42 5PZ -0.01440 -0.04233 0.02953 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 1.04797 -0.91902
44 6PY 0.00000 0.00000 0.00000 0.91902 1.04797
45 6PZ 0.01842 -0.07181 -0.07719 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.57245 0.50201
47 7PY 0.00000 0.00000 0.00000 -0.50201 -0.57245
48 7PZ -0.00459 -0.60462 0.12620 0.00000 0.00000
49 8XX 0.00079 -0.01346 -0.01608 0.00000 0.00000
50 8YY 0.00079 -0.01346 -0.01608 0.00000 0.00000
51 8ZZ 0.00384 0.00673 -0.03928 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.00066 0.00058
54 8YZ 0.00000 0.00000 0.00000 -0.00058 -0.00066
55 9XX 0.00229 -0.09358 -0.13736 0.00000 0.00000
56 9YY 0.00229 -0.09358 -0.13736 0.00000 0.00000
57 9ZZ -0.00669 -0.02729 -0.24556 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00929 -0.00815
60 9YZ 0.00000 0.00000 0.00000 0.00815 0.00929
61 10XXX 0.00000 0.00000 0.00000 -0.43048 0.37752
62 10YYY 0.00000 0.00000 0.00000 -0.37752 -0.43048
63 10ZZZ -0.00849 -0.02989 0.08699 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -0.19252 0.16883
65 10XXY 0.00000 0.00000 0.00000 -0.16883 -0.19252
66 10XXZ -0.00385 -0.00456 0.02066 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.19636 0.17220
68 10YZZ 0.00000 0.00000 0.00000 -0.17220 -0.19636
69 10YYZ -0.00385 -0.00456 0.02066 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.40492 0.62908 0.63707 0.63707 0.81327
1 1 H 1S 0.00961 0.03125 0.00000 0.00000 -0.15610
2 2S 1.53427 -0.48502 0.00000 0.00000 -0.95092
3 3S 13.82869 -1.29945 0.00000 0.00000 2.97735
4 4S -4.92055 0.60960 0.00000 0.00000 -0.78543
5 5PX 0.00000 0.00000 -0.17448 0.31913 0.00000
6 5PY 0.00000 0.00000 0.31913 0.17448 0.00000
7 5PZ 0.05771 0.26116 0.00000 0.00000 -0.01779
8 6PX 0.00000 0.00000 0.15645 -0.28616 0.00000
9 6PY 0.00000 0.00000 -0.28616 -0.15645 0.00000
10 6PZ 0.72626 -0.70338 0.00000 0.00000 -0.10353
11 7PX 0.00000 0.00000 -1.50645 2.75537 0.00000
12 7PY 0.00000 0.00000 2.75537 1.50645 0.00000
13 7PZ 2.47718 2.35045 0.00000 0.00000 0.82277
14 8XX -0.05381 0.02139 0.00000 0.00000 -0.04648
15 8YY -0.05381 0.02139 0.00000 0.00000 -0.04648
16 8ZZ 0.03261 0.04891 0.00000 0.00000 -0.14738
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 -0.02968 0.05429 0.00000
19 8YZ 0.00000 0.00000 0.05429 0.02968 0.00000
20 9XX -0.33731 0.00328 0.00000 0.00000 -0.65769
21 9YY -0.33731 0.00328 0.00000 0.00000 -0.65769
22 9ZZ 0.00025 0.70052 0.00000 0.00000 -0.72041
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.32132 0.58772 0.00000
25 9YZ 0.00000 0.00000 0.58772 0.32132 0.00000
26 10XXX 0.00000 0.00000 -0.21301 0.38962 0.00000
27 10YYY 0.00000 0.00000 0.38962 0.21301 0.00000
28 10ZZZ -0.00637 0.47465 0.00000 0.00000 -0.11792
29 10XYY 0.00000 0.00000 -0.09526 0.17424 0.00000
30 10XXY 0.00000 0.00000 0.17424 0.09526 0.00000
31 10XXZ -0.03974 0.15779 0.00000 0.00000 -0.00120
32 10XZZ 0.00000 0.00000 -0.14408 0.26354 0.00000
33 10YZZ 0.00000 0.00000 0.26354 0.14408 0.00000
34 10YYZ -0.03974 0.15779 0.00000 0.00000 -0.00120
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.00961 0.03125 0.00000 0.00000 -0.15610
37 2S -1.53427 -0.48502 0.00000 0.00000 -0.95092
38 3S -13.82869 -1.29945 0.00000 0.00000 2.97735
39 4S 4.92055 0.60960 0.00000 0.00000 -0.78543
40 5PX 0.00000 0.00000 0.17448 -0.31913 0.00000
41 5PY 0.00000 0.00000 -0.31913 -0.17448 0.00000
42 5PZ 0.05771 -0.26116 0.00000 0.00000 0.01779
43 6PX 0.00000 0.00000 -0.15645 0.28616 0.00000
44 6PY 0.00000 0.00000 0.28616 0.15645 0.00000
45 6PZ 0.72626 0.70338 0.00000 0.00000 0.10353
46 7PX 0.00000 0.00000 1.50645 -2.75537 0.00000
47 7PY 0.00000 0.00000 -2.75537 -1.50645 0.00000
48 7PZ 2.47718 -2.35045 0.00000 0.00000 -0.82277
49 8XX 0.05381 0.02139 0.00000 0.00000 -0.04648
50 8YY 0.05381 0.02139 0.00000 0.00000 -0.04648
51 8ZZ -0.03261 0.04891 0.00000 0.00000 -0.14738
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.02968 0.05429 0.00000
54 8YZ 0.00000 0.00000 0.05429 0.02968 0.00000
55 9XX 0.33731 0.00328 0.00000 0.00000 -0.65769
56 9YY 0.33731 0.00328 0.00000 0.00000 -0.65769
57 9ZZ -0.00025 0.70052 0.00000 0.00000 -0.72041
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 -0.32132 0.58772 0.00000
60 9YZ 0.00000 0.00000 0.58772 0.32132 0.00000
61 10XXX 0.00000 0.00000 0.21301 -0.38962 0.00000
62 10YYY 0.00000 0.00000 -0.38962 -0.21301 0.00000
63 10ZZZ -0.00637 -0.47465 0.00000 0.00000 0.11792
64 10XYY 0.00000 0.00000 0.09526 -0.17424 0.00000
65 10XXY 0.00000 0.00000 -0.17424 -0.09526 0.00000
66 10XXZ -0.03974 -0.15779 0.00000 0.00000 0.00120
67 10XZZ 0.00000 0.00000 0.14408 -0.26354 0.00000
68 10YZZ 0.00000 0.00000 -0.26354 -0.14408 0.00000
69 10YYZ -0.03974 -0.15779 0.00000 0.00000 0.00120
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.93520 1.29201 1.46173 1.46173 1.72395
1 1 H 1S -0.03332 0.14548 0.00000 0.00000 0.00000
2 2S 15.47614 8.36114 0.00000 0.00000 0.00000
3 3S 74.17275 19.57736 0.00000 0.00000 0.00000
4 4S -3.08700 2.40643 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -1.21343 0.00199 0.00000
6 5PY 0.00000 0.00000 -0.00199 -1.21343 0.00000
7 5PZ 0.10741 -0.16575 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 4.72118 -0.00776 0.00000
9 6PY 0.00000 0.00000 0.00776 4.72118 0.00000
10 6PZ 5.46959 1.86243 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.90389 0.00148 0.00000
12 7PY 0.00000 0.00000 -0.00148 -0.90389 0.00000
13 7PZ 20.44561 7.65414 0.00000 0.00000 0.00000
14 8XX -0.08995 0.09411 0.00000 0.00000 -0.07059
15 8YY -0.08995 0.09411 0.00000 0.00000 0.07059
16 8ZZ 0.15041 -0.00884 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00591 -0.00001 0.00000
19 8YZ 0.00000 0.00000 0.00001 0.00591 0.00000
20 9XX 0.50653 1.56744 0.00000 0.00000 0.50192
21 9YY 0.50653 1.56744 0.00000 0.00000 -0.50192
22 9ZZ 2.94347 2.37990 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.03432 0.00006 0.00000
25 9YZ 0.00000 0.00000 -0.00006 -0.03432 0.00000
26 10XXX 0.00000 0.00000 -1.83618 0.00302 0.00000
27 10YYY 0.00000 0.00000 -0.00302 -1.83618 0.00000
28 10ZZZ 0.02777 0.03314 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.82116 0.00135 0.00000
30 10XXY 0.00000 0.00000 -0.00135 -0.82116 0.00000
31 10XXZ -0.05921 0.07631 0.00000 0.00000 -0.01221
32 10XZZ 0.00000 0.00000 -0.84595 0.00139 0.00000
33 10YZZ 0.00000 0.00000 -0.00139 -0.84595 0.00000
34 10YYZ -0.05921 0.07631 0.00000 0.00000 0.01221
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.03332 -0.14548 0.00000 0.00000 0.00000
37 2S -15.47614 -8.36114 0.00000 0.00000 0.00000
38 3S -74.17275 -19.57736 0.00000 0.00000 0.00000
39 4S 3.08700 -2.40643 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -1.21343 0.00199 0.00000
41 5PY 0.00000 0.00000 -0.00199 -1.21343 0.00000
42 5PZ 0.10741 -0.16575 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 4.72118 -0.00776 0.00000
44 6PY 0.00000 0.00000 0.00776 4.72118 0.00000
45 6PZ 5.46959 1.86243 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -0.90389 0.00148 0.00000
47 7PY 0.00000 0.00000 -0.00148 -0.90389 0.00000
48 7PZ 20.44561 7.65414 0.00000 0.00000 0.00000
49 8XX 0.08995 -0.09411 0.00000 0.00000 -0.07059
50 8YY 0.08995 -0.09411 0.00000 0.00000 0.07059
51 8ZZ -0.15041 0.00884 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.00591 0.00001 0.00000
54 8YZ 0.00000 0.00000 -0.00001 -0.00591 0.00000
55 9XX -0.50653 -1.56744 0.00000 0.00000 0.50192
56 9YY -0.50653 -1.56744 0.00000 0.00000 -0.50192
57 9ZZ -2.94347 -2.37990 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.03432 -0.00006 0.00000
60 9YZ 0.00000 0.00000 0.00006 0.03432 0.00000
61 10XXX 0.00000 0.00000 -1.83618 0.00302 0.00000
62 10YYY 0.00000 0.00000 -0.00302 -1.83618 0.00000
63 10ZZZ 0.02777 0.03314 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.82116 0.00135 0.00000
65 10XXY 0.00000 0.00000 -0.00135 -0.82116 0.00000
66 10XXZ -0.05921 0.07631 0.00000 0.00000 0.01221
67 10XZZ 0.00000 0.00000 -0.84595 0.00139 0.00000
68 10YZZ 0.00000 0.00000 -0.00139 -0.84595 0.00000
69 10YYZ -0.05921 0.07631 0.00000 0.00000 -0.01221
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 1.72395 1.91233 1.98457 1.98457 2.31342
1 1 H 1S 0.00000 0.00014 0.00000 0.00000 0.00000
2 2S 0.00000 -2.07598 0.00000 0.00000 0.00000
3 3S 0.00000 -1.81882 0.00000 0.00000 0.00000
4 4S 0.00000 0.47844 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.08894 0.36624 0.00000
6 5PY 0.00000 0.00000 0.36624 0.08894 0.00000
7 5PZ 0.00000 0.23256 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.55602 2.28944 0.00000
9 6PY 0.00000 0.00000 2.28944 0.55602 0.00000
10 6PZ 0.00000 -0.20809 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.78837 3.24615 0.00000
12 7PY 0.00000 0.00000 3.24615 0.78837 0.00000
13 7PZ 0.00000 2.42937 0.00000 0.00000 0.00000
14 8XX 0.00000 0.08106 0.00000 0.00000 0.00000
15 8YY 0.00000 0.08106 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.20174 0.00000 0.00000 0.00000
17 8XY -0.08151 0.00000 0.00000 0.00000 0.02101
18 8XZ 0.00000 0.00000 -0.05890 0.24252 0.00000
19 8YZ 0.00000 0.00000 0.24252 0.05890 0.00000
20 9XX 0.00000 0.14778 0.00000 0.00000 0.00000
21 9YY 0.00000 0.14778 0.00000 0.00000 0.00000
22 9ZZ 0.00000 2.77252 0.00000 0.00000 0.00000
23 9XY 0.57957 0.00000 0.00000 0.00000 1.79142
24 9XZ 0.00000 0.00000 -0.63139 2.59978 0.00000
25 9YZ 0.00000 0.00000 2.59978 0.63139 0.00000
26 10XXX 0.00000 0.00000 -0.07253 0.29867 0.00000
27 10YYY 0.00000 0.00000 0.29867 0.07253 0.00000
28 10ZZZ 0.00000 0.76420 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.03244 0.13357 0.00000
30 10XXY 0.00000 0.00000 0.13357 0.03244 0.00000
31 10XXZ 0.00000 0.15408 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -0.11893 0.48969 0.00000
33 10YZZ 0.00000 0.00000 0.48969 0.11893 0.00000
34 10YYZ 0.00000 0.15408 0.00000 0.00000 0.00000
35 10XYZ -0.01410 0.00000 0.00000 0.00000 0.30071
36 2 H 1S 0.00000 0.00014 0.00000 0.00000 0.00000
37 2S 0.00000 -2.07598 0.00000 0.00000 0.00000
38 3S 0.00000 -1.81882 0.00000 0.00000 0.00000
39 4S 0.00000 0.47844 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.08894 -0.36624 0.00000
41 5PY 0.00000 0.00000 -0.36624 -0.08894 0.00000
42 5PZ 0.00000 -0.23256 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 0.55602 -2.28944 0.00000
44 6PY 0.00000 0.00000 -2.28944 -0.55602 0.00000
45 6PZ 0.00000 0.20809 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.78837 -3.24615 0.00000
47 7PY 0.00000 0.00000 -3.24615 -0.78837 0.00000
48 7PZ 0.00000 -2.42937 0.00000 0.00000 0.00000
49 8XX 0.00000 0.08106 0.00000 0.00000 0.00000
50 8YY 0.00000 0.08106 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.20174 0.00000 0.00000 0.00000
52 8XY -0.08151 0.00000 0.00000 0.00000 -0.02101
53 8XZ 0.00000 0.00000 -0.05890 0.24252 0.00000
54 8YZ 0.00000 0.00000 0.24252 0.05890 0.00000
55 9XX 0.00000 0.14778 0.00000 0.00000 0.00000
56 9YY 0.00000 0.14778 0.00000 0.00000 0.00000
57 9ZZ 0.00000 2.77252 0.00000 0.00000 0.00000
58 9XY 0.57957 0.00000 0.00000 0.00000 -1.79142
59 9XZ 0.00000 0.00000 -0.63139 2.59978 0.00000
60 9YZ 0.00000 0.00000 2.59978 0.63139 0.00000
61 10XXX 0.00000 0.00000 0.07253 -0.29867 0.00000
62 10YYY 0.00000 0.00000 -0.29867 -0.07253 0.00000
63 10ZZZ 0.00000 -0.76420 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.03244 -0.13357 0.00000
65 10XXY 0.00000 0.00000 -0.13357 -0.03244 0.00000
66 10XXZ 0.00000 -0.15408 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.11893 -0.48969 0.00000
68 10YZZ 0.00000 0.00000 -0.48969 -0.11893 0.00000
69 10YYZ 0.00000 -0.15408 0.00000 0.00000 0.00000
70 10XYZ 0.01410 0.00000 0.00000 0.00000 0.30071
21 22 23 24 25
V V V V V
Eigenvalues -- 2.31342 2.36393 2.36393 2.53313 2.55830
1 1 H 1S 0.00000 0.00000 0.00000 -0.08743 -0.05402
2 2S 0.00000 0.00000 0.00000 -0.39077 40.76527
3 3S 0.00000 0.00000 0.00000 3.05585 61.70605
4 4S 0.00000 0.00000 0.00000 -0.47896 -1.51180
5 5PX 0.00000 -0.01163 -0.10364 0.00000 0.00000
6 5PY 0.00000 -0.10364 0.01163 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.13743 0.13461
8 6PX 0.00000 -0.05172 -0.46094 0.00000 0.00000
9 6PY 0.00000 -0.46094 0.05172 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.48935 16.79307
11 7PX 0.00000 0.01988 0.17718 0.00000 0.00000
12 7PY 0.00000 0.17718 -0.01988 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 1.04008 18.24339
14 8XX 0.01820 0.00000 0.00000 -0.09810 -0.33440
15 8YY -0.01820 0.00000 0.00000 -0.09810 -0.33440
16 8ZZ 0.00000 0.00000 0.00000 -0.27798 0.49716
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.01075 -0.09578 0.00000 0.00000
19 8YZ 0.00000 -0.09578 0.01075 0.00000 0.00000
20 9XX 1.55142 0.00000 0.00000 -1.42625 -0.22573
21 9YY -1.55142 0.00000 0.00000 -1.42625 -0.22573
22 9ZZ 0.00000 0.00000 0.00000 -0.55666 6.97629
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.14561 1.29762 0.00000 0.00000
25 9YZ 0.00000 1.29762 -0.14561 0.00000 0.00000
26 10XXX 0.00000 -0.01983 -0.17668 0.00000 0.00000
27 10YYY 0.00000 -0.17668 0.01983 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 -0.34915 -0.39194
29 10XYY 0.00000 -0.00887 -0.07901 0.00000 0.00000
30 10XXY 0.00000 -0.07901 0.00887 0.00000 0.00000
31 10XXZ 0.26042 0.00000 0.00000 -0.08352 -0.42039
32 10XZZ 0.00000 0.02346 0.20911 0.00000 0.00000
33 10YZZ 0.00000 0.20911 -0.02346 0.00000 0.00000
34 10YYZ -0.26042 0.00000 0.00000 -0.08352 -0.42039
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00000 -0.08743 0.05402
37 2S 0.00000 0.00000 0.00000 -0.39077 -40.76527
38 3S 0.00000 0.00000 0.00000 3.05584 -61.70605
39 4S 0.00000 0.00000 0.00000 -0.47896 1.51180
40 5PX 0.00000 -0.01163 -0.10364 0.00000 0.00000
41 5PY 0.00000 -0.10364 0.01163 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.13743 0.13461
43 6PX 0.00000 -0.05172 -0.46094 0.00000 0.00000
44 6PY 0.00000 -0.46094 0.05172 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 -0.48935 16.79307
46 7PX 0.00000 0.01988 0.17718 0.00000 0.00000
47 7PY 0.00000 0.17718 -0.01988 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 -1.04008 18.24339
49 8XX -0.01820 0.00000 0.00000 -0.09810 0.33440
50 8YY 0.01820 0.00000 0.00000 -0.09810 0.33440
51 8ZZ 0.00000 0.00000 0.00000 -0.27798 -0.49716
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.01075 0.09578 0.00000 0.00000
54 8YZ 0.00000 0.09578 -0.01075 0.00000 0.00000
55 9XX -1.55142 0.00000 0.00000 -1.42625 0.22573
56 9YY 1.55142 0.00000 0.00000 -1.42625 0.22573
57 9ZZ 0.00000 0.00000 0.00000 -0.55666 -6.97629
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 -0.14561 -1.29762 0.00000 0.00000
60 9YZ 0.00000 -1.29762 0.14561 0.00000 0.00000
61 10XXX 0.00000 -0.01983 -0.17668 0.00000 0.00000
62 10YYY 0.00000 -0.17668 0.01983 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.34915 -0.39194
64 10XYY 0.00000 -0.00887 -0.07901 0.00000 0.00000
65 10XXY 0.00000 -0.07901 0.00887 0.00000 0.00000
66 10XXZ 0.26042 0.00000 0.00000 0.08352 -0.42039
67 10XZZ 0.00000 0.02346 0.20911 0.00000 0.00000
68 10YZZ 0.00000 0.20911 -0.02346 0.00000 0.00000
69 10YYZ -0.26042 0.00000 0.00000 0.08352 -0.42039
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 2.97523 3.50279 3.57957 3.57957 3.84773
1 1 H 1S 0.01297 0.04657 0.00000 0.00000 0.00000
2 2S 9.01031 -8.38207 0.00000 0.00000 0.00000
3 3S 8.63200 -0.68421 0.00000 0.00000 0.00000
4 4S 1.92549 0.17053 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -2.90453 1.63692 -2.42393
6 5PY 0.00000 0.00000 -1.63692 -2.90453 -0.03201
7 5PZ -0.14043 -3.89670 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 20.71105 -11.67224 7.48129
9 6PY 0.00000 0.00000 11.67224 20.71105 0.09880
10 6PZ 2.52351 17.85679 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 1.91709 -1.08043 -0.72982
12 7PY 0.00000 0.00000 1.08043 1.91709 -0.00964
13 7PZ 4.72267 1.99248 0.00000 0.00000 0.00000
14 8XX 0.20522 0.18063 0.00000 0.00000 0.00000
15 8YY 0.20522 0.18063 0.00000 0.00000 0.00000
16 8ZZ -0.01143 0.56848 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.69859 -0.39371 -0.01684
19 8YZ 0.00000 0.00000 0.39371 0.69859 -0.00022
20 9XX 2.32634 -0.40065 0.00000 0.00000 0.00000
21 9YY 2.32634 -0.40065 0.00000 0.00000 0.00000
22 9ZZ 3.56947 7.33166 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 5.42020 -3.05469 0.07671
25 9YZ 0.00000 0.00000 3.05469 5.42020 0.00101
26 10XXX 0.00000 0.00000 -4.70594 2.65215 -3.62486
27 10YYY 0.00000 0.00000 -2.65215 -4.70594 -0.04787
28 10ZZZ 0.25397 -4.40037 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -2.10456 1.18608 -1.62109
30 10XXY 0.00000 0.00000 -1.18608 -2.10456 -0.02141
31 10XXZ 0.26300 -2.42474 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -1.31426 0.74068 -1.60853
33 10YZZ 0.00000 0.00000 -0.74068 -1.31426 -0.02124
34 10YYZ 0.26300 -2.42474 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.01297 0.04657 0.00000 0.00000 0.00000
37 2S -9.01031 -8.38207 0.00000 0.00000 0.00000
38 3S -8.63200 -0.68421 0.00000 0.00000 0.00000
39 4S -1.92549 0.17053 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 2.90453 -1.63692 -2.42393
41 5PY 0.00000 0.00000 1.63692 2.90453 -0.03201
42 5PZ -0.14043 3.89670 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -20.71105 11.67224 7.48129
44 6PY 0.00000 0.00000 -11.67224 -20.71105 0.09880
45 6PZ 2.52351 -17.85679 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -1.91709 1.08043 -0.72982
47 7PY 0.00000 0.00000 -1.08043 -1.91709 -0.00964
48 7PZ 4.72267 -1.99248 0.00000 0.00000 0.00000
49 8XX -0.20522 0.18063 0.00000 0.00000 0.00000
50 8YY -0.20522 0.18063 0.00000 0.00000 0.00000
51 8ZZ 0.01143 0.56848 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.69859 -0.39371 0.01684
54 8YZ 0.00000 0.00000 0.39371 0.69859 0.00022
55 9XX -2.32634 -0.40065 0.00000 0.00000 0.00000
56 9YY -2.32634 -0.40065 0.00000 0.00000 0.00000
57 9ZZ -3.56947 7.33166 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 5.42020 -3.05469 -0.07671
60 9YZ 0.00000 0.00000 3.05469 5.42020 -0.00101
61 10XXX 0.00000 0.00000 4.70594 -2.65215 -3.62486
62 10YYY 0.00000 0.00000 2.65215 4.70594 -0.04787
63 10ZZZ 0.25397 4.40037 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 2.10456 -1.18608 -1.62109
65 10XXY 0.00000 0.00000 1.18608 2.10456 -0.02141
66 10XXZ 0.26300 2.42474 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 1.31426 -0.74068 -1.60853
68 10YZZ 0.00000 0.00000 0.74068 1.31426 -0.02124
69 10YYZ 0.26300 2.42474 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 3.84773 4.78114 5.30709 5.38771 5.38771
1 1 H 1S 0.00000 -0.13491 0.01012 0.00000 0.00000
2 2S 0.00000 -3.61245 75.02231 0.00000 0.00000
3 3S 0.00000 1.49286 43.31101 0.00000 0.00000
4 4S 0.00000 -0.27500 -0.18063 0.00000 0.00000
5 5PX 0.03201 0.00000 0.00000 0.00000 0.00000
6 5PY -2.42393 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -5.35394 0.09959 0.00000 0.00000
8 6PX -0.09880 0.00000 0.00000 -0.00001 0.00000
9 6PY 7.48129 0.00000 0.00000 0.00000 -0.00001
10 6PZ 0.00000 19.39039 34.41871 0.00000 0.00000
11 7PX 0.00964 0.00000 0.00000 0.00000 0.00000
12 7PY -0.72982 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.48716 14.13733 0.00000 0.00000
14 8XX 0.00000 -0.01842 -0.50359 0.00000 0.00000
15 8YY 0.00000 -0.01842 -0.50359 0.00000 0.00000
16 8ZZ 0.00000 0.02497 0.96831 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00022 0.00000 0.00000 0.00000 0.00000
19 8YZ -0.01684 0.00000 0.00000 0.00000 0.00000
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21 9YY 0.00000 -0.88846 0.85532 0.00000 0.00000
22 9ZZ 0.00000 2.79429 10.45136 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ -0.00101 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.07671 0.00000 0.00000 0.00000 0.00000
26 10XXX 0.04787 0.00000 0.00000 -0.40037 0.20773
27 10YYY -3.62486 0.00000 0.00000 -0.20773 -0.40037
28 10ZZZ 0.00000 -7.40258 -0.87405 0.00000 0.00000
29 10XYY 0.02141 0.00000 0.00000 0.53715 -0.27871
30 10XXY -1.62109 0.00000 0.00000 0.27871 0.53715
31 10XXZ 0.00000 -3.29648 -0.66683 0.00000 0.00000
32 10XZZ 0.02124 0.00000 0.00000 0.00000 0.00000
33 10YZZ -1.60853 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00000 -3.29648 -0.66683 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 -0.13491 -0.01012 0.00000 0.00000
37 2S 0.00000 -3.61245 -75.02231 0.00000 0.00000
38 3S 0.00000 1.49286 -43.31101 0.00000 0.00000
39 4S 0.00000 -0.27500 0.18063 0.00000 0.00000
40 5PX 0.03201 0.00000 0.00000 0.00000 0.00000
41 5PY -2.42393 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00000 5.35394 0.09959 0.00000 0.00000
43 6PX -0.09880 0.00000 0.00000 -0.00001 0.00000
44 6PY 7.48129 0.00000 0.00000 0.00000 -0.00001
45 6PZ 0.00000 -19.39039 34.41871 0.00000 0.00000
46 7PX 0.00964 0.00000 0.00000 0.00000 0.00000
47 7PY -0.72982 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.48716 14.13733 0.00000 0.00000
49 8XX 0.00000 -0.01842 0.50359 0.00000 0.00000
50 8YY 0.00000 -0.01842 0.50359 0.00000 0.00000
51 8ZZ 0.00000 0.02497 -0.96831 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ -0.00022 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.01684 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 -0.88846 -0.85532 0.00000 0.00000
56 9YY 0.00000 -0.88846 -0.85532 0.00000 0.00000
57 9ZZ 0.00000 2.79429 -10.45136 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00101 0.00000 0.00000 0.00000 0.00000
60 9YZ -0.07671 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.04787 0.00000 0.00000 -0.40037 0.20773
62 10YYY -3.62486 0.00000 0.00000 -0.20773 -0.40037
63 10ZZZ 0.00000 7.40258 -0.87405 0.00000 0.00000
64 10XYY 0.02141 0.00000 0.00000 0.53715 -0.27871
65 10XXY -1.62109 0.00000 0.00000 0.27871 0.53715
66 10XXZ 0.00000 3.29648 -0.66683 0.00000 0.00000
67 10XZZ 0.02124 0.00000 0.00000 0.00000 0.00000
68 10YZZ -1.60853 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 3.29648 -0.66683 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
V V V V V
Eigenvalues -- 5.45473 5.45473 6.48222 6.48222 6.51888
1 1 H 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 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5PX -5.80022 3.75106 0.00000 0.00000 0.00000
6 5PY -3.75106 -5.80022 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 24.09723 -15.58392 0.00000 0.00000 0.00000
9 6PY 15.58392 24.09723 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.82852 0.53582 0.00000 0.00000 0.00000
12 7PY -0.53582 -0.82852 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8XX 0.00000 0.00000 0.00000 0.11221 0.17876
15 8YY 0.00000 0.00000 0.00000 -0.11221 -0.17876
16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.12956 0.00000 0.00000
18 8XZ 0.40732 -0.26342 0.00000 0.00000 0.00000
19 8YZ 0.26342 0.40732 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 0.00000 -0.14403 1.41337
21 9YY 0.00000 0.00000 0.00000 0.14403 -1.41337
22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 -0.16631 0.00000 0.00000
24 9XZ 2.85220 -1.84455 0.00000 0.00000 0.00000
25 9YZ 1.84455 2.85220 0.00000 0.00000 0.00000
26 10XXX -8.43245 5.45335 0.00000 0.00000 0.00000
27 10YYY -5.45335 -8.43245 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 10XYY -3.77110 2.43881 0.00000 0.00000 0.00000
30 10XXY -2.43881 -3.77110 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 0.00000 0.54722 1.23410
32 10XZZ -3.57128 2.30958 0.00000 0.00000 0.00000
33 10YZZ -2.30958 -3.57128 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 0.00000 -0.54722 -1.23410
35 10XYZ 0.00000 0.00000 0.63187 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
37 2S 0.00000 0.00000 0.00000 0.00000 0.00000
38 3S 0.00000 0.00000 0.00000 0.00000 0.00000
39 4S 0.00000 0.00000 0.00000 0.00000 0.00000
40 5PX 5.80022 -3.75106 0.00000 0.00000 0.00000
41 5PY 3.75106 5.80022 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PX -24.09723 15.58392 0.00000 0.00000 0.00000
44 6PY -15.58392 -24.09723 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PX 0.82852 -0.53582 0.00000 0.00000 0.00000
47 7PY 0.53582 0.82852 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 8XX 0.00000 0.00000 0.00000 0.11221 -0.17876
50 8YY 0.00000 0.00000 0.00000 -0.11221 0.17876
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.12956 0.00000 0.00000
53 8XZ 0.40732 -0.26342 0.00000 0.00000 0.00000
54 8YZ 0.26342 0.40732 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 -0.14403 -1.41337
56 9YY 0.00000 0.00000 0.00000 0.14403 1.41337
57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 -0.16631 0.00000 0.00000
59 9XZ 2.85220 -1.84455 0.00000 0.00000 0.00000
60 9YZ 1.84455 2.85220 0.00000 0.00000 0.00000
61 10XXX 8.43245 -5.45335 0.00000 0.00000 0.00000
62 10YYY 5.45335 8.43245 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10XYY 3.77110 -2.43881 0.00000 0.00000 0.00000
65 10XXY 2.43881 3.77110 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00000 -0.54722 1.23410
67 10XZZ 3.57128 -2.30958 0.00000 0.00000 0.00000
68 10YZZ 2.30958 3.57128 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00000 0.54722 -1.23410
70 10XYZ 0.00000 0.00000 -0.63187 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 6.51888 6.57605 6.75182 6.75182 6.81445
1 1 H 1S 0.00000 -0.51333 0.00000 0.00000 0.00000
2 2S 0.00000 25.62118 0.00000 0.00000 0.00000
3 3S 0.00000 15.69907 0.00000 0.00000 0.00000
4 4S 0.00000 -1.42448 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.00001 0.00001 -0.48874
6 5PY 0.00000 0.00000 0.00001 0.00001 0.43751
7 5PZ 0.00000 0.22855 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00004 -0.00005 0.06109
9 6PY 0.00000 0.00000 -0.00005 -0.00004 -0.05469
10 6PZ 0.00000 14.50590 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.07183
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.06430
13 7PZ 0.00000 3.57495 0.00000 0.00000 0.00000
14 8XX 0.00000 -0.85698 0.00000 0.00000 0.00000
15 8YY 0.00000 -0.85698 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.83351 0.00000 0.00000 0.00000
17 8XY 0.20642 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 -0.30933
19 8YZ 0.00000 0.00000 0.00000 0.00000 0.27691
20 9XX 0.00000 -1.73336 0.00000 0.00000 0.00000
21 9YY 0.00000 -1.73336 0.00000 0.00000 0.00000
22 9ZZ 0.00000 1.77164 0.00000 0.00000 0.00000
23 9XY 1.63202 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 -0.00001 0.94240
25 9YZ 0.00000 0.00000 -0.00001 0.00000 -0.84362
26 10XXX 0.00000 0.00000 0.50843 -0.64418 -0.68583
27 10YYY 0.00000 0.00000 -0.64418 -0.50843 0.61394
28 10ZZZ 0.00000 -1.54566 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.68216 0.86429 -0.30671
30 10XXY 0.00000 0.00000 0.86429 0.68216 0.27456
31 10XXZ 0.00000 -1.74773 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -0.00001 0.00001 0.94704
33 10YZZ 0.00000 0.00000 0.00001 0.00001 -0.84778
34 10YYZ 0.00000 -1.74773 0.00000 0.00000 0.00000
35 10XYZ 1.42501 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.51333 0.00000 0.00000 0.00000
37 2S 0.00000 -25.62118 0.00000 0.00000 0.00000
38 3S 0.00000 -15.69907 0.00000 0.00000 0.00000
39 4S 0.00000 1.42448 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00001 -0.00001 -0.48874
41 5PY 0.00000 0.00000 -0.00001 -0.00001 0.43751
42 5PZ 0.00000 0.22855 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -0.00004 0.00005 0.06109
44 6PY 0.00000 0.00000 0.00005 0.00004 -0.05469
45 6PZ 0.00000 14.50590 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 0.07183
47 7PY 0.00000 0.00000 0.00000 0.00000 -0.06430
48 7PZ 0.00000 3.57495 0.00000 0.00000 0.00000
49 8XX 0.00000 0.85698 0.00000 0.00000 0.00000
50 8YY 0.00000 0.85698 0.00000 0.00000 0.00000
51 8ZZ 0.00000 -0.83351 0.00000 0.00000 0.00000
52 8XY -0.20642 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.30933
54 8YZ 0.00000 0.00000 0.00000 0.00000 -0.27691
55 9XX 0.00000 1.73336 0.00000 0.00000 0.00000
56 9YY 0.00000 1.73336 0.00000 0.00000 0.00000
57 9ZZ 0.00000 -1.77164 0.00000 0.00000 0.00000
58 9XY -1.63202 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.00001 -0.94240
60 9YZ 0.00000 0.00000 -0.00001 0.00000 0.84362
61 10XXX 0.00000 0.00000 -0.50843 0.64418 -0.68583
62 10YYY 0.00000 0.00000 0.64418 0.50843 0.61394
63 10ZZZ 0.00000 -1.54566 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.68216 -0.86429 -0.30671
65 10XXY 0.00000 0.00000 -0.86429 -0.68216 0.27456
66 10XXZ 0.00000 -1.74773 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00001 -0.00001 0.94704
68 10YZZ 0.00000 0.00000 -0.00001 -0.00001 -0.84778
69 10YYZ 0.00000 -1.74773 0.00000 0.00000 0.00000
70 10XYZ 1.42501 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 6.81445 6.86915 7.10824 7.10824 7.44526
1 1 H 1S 0.00000 0.54506 0.00000 0.00000 0.00000
2 2S 0.00000 -7.67276 0.00000 0.00000 0.00000
3 3S 0.00000 -1.85472 0.00000 0.00000 0.00000
4 4S 0.00000 0.30043 0.00000 0.00000 0.00000
5 5PX -0.43751 0.00000 -2.08709 1.45794 0.00000
6 5PY -0.48874 0.00000 -1.45794 -2.08709 0.00000
7 5PZ 0.00000 -3.20015 0.00000 0.00000 0.00000
8 6PX 0.05469 0.00000 18.09289 -12.63876 0.00000
9 6PY 0.06109 0.00000 12.63876 18.09289 0.00000
10 6PZ 0.00000 13.54466 0.00000 0.00000 0.00000
11 7PX 0.06430 0.00000 1.41089 -0.98557 0.00000
12 7PY 0.07183 0.00000 0.98557 1.41089 0.00000
13 7PZ 0.00000 0.84516 0.00000 0.00000 0.00000
14 8XX 0.00000 0.34312 0.00000 0.00000 0.70390
15 8YY 0.00000 0.34312 0.00000 0.00000 -0.70390
16 8ZZ 0.00000 1.37525 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.27691 0.00000 1.10199 -0.76980 0.00000
19 8YZ -0.30933 0.00000 0.76980 1.10199 0.00000
20 9XX 0.00000 0.63340 0.00000 0.00000 -0.26925
21 9YY 0.00000 0.63340 0.00000 0.00000 0.26925
22 9ZZ 0.00000 5.78223 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.84362 0.00000 4.44671 -3.10625 0.00000
25 9YZ 0.94240 0.00000 3.10625 4.44671 0.00000
26 10XXX -0.61394 0.00000 -4.69872 3.28229 0.00000
27 10YYY -0.68583 0.00000 -3.28229 -4.69872 0.00000
28 10ZZZ 0.00000 -2.40086 0.00000 0.00000 0.00000
29 10XYY -0.27456 0.00000 -2.10133 1.46788 0.00000
30 10XXY -0.30671 0.00000 -1.46788 -2.10133 0.00000
31 10XXZ 0.00000 -2.25192 0.00000 0.00000 -0.35531
32 10XZZ 0.84778 0.00000 -0.22095 0.15434 0.00000
33 10YZZ 0.94704 0.00000 -0.15434 -0.22095 0.00000
34 10YYZ 0.00000 -2.25192 0.00000 0.00000 0.35531
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.54506 0.00000 0.00000 0.00000
37 2S 0.00000 -7.67276 0.00000 0.00000 0.00000
38 3S 0.00000 -1.85472 0.00000 0.00000 0.00000
39 4S 0.00000 0.30043 0.00000 0.00000 0.00000
40 5PX -0.43751 0.00000 2.08709 -1.45794 0.00000
41 5PY -0.48874 0.00000 1.45794 2.08709 0.00000
42 5PZ 0.00000 3.20015 0.00000 0.00000 0.00000
43 6PX 0.05469 0.00000 -18.09289 12.63876 0.00000
44 6PY 0.06109 0.00000 -12.63876 -18.09289 0.00000
45 6PZ 0.00000 -13.54466 0.00000 0.00000 0.00000
46 7PX 0.06430 0.00000 -1.41089 0.98557 0.00000
47 7PY 0.07183 0.00000 -0.98557 -1.41089 0.00000
48 7PZ 0.00000 -0.84516 0.00000 0.00000 0.00000
49 8XX 0.00000 0.34312 0.00000 0.00000 0.70390
50 8YY 0.00000 0.34312 0.00000 0.00000 -0.70390
51 8ZZ 0.00000 1.37525 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.27691 0.00000 1.10199 -0.76980 0.00000
54 8YZ 0.30933 0.00000 0.76980 1.10199 0.00000
55 9XX 0.00000 0.63340 0.00000 0.00000 -0.26925
56 9YY 0.00000 0.63340 0.00000 0.00000 0.26925
57 9ZZ 0.00000 5.78223 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.84362 0.00000 4.44671 -3.10625 0.00000
60 9YZ -0.94240 0.00000 3.10625 4.44671 0.00000
61 10XXX -0.61394 0.00000 4.69872 -3.28229 0.00000
62 10YYY -0.68583 0.00000 3.28229 4.69872 0.00000
63 10ZZZ 0.00000 2.40086 0.00000 0.00000 0.00000
64 10XYY -0.27456 0.00000 2.10133 -1.46788 0.00000
65 10XXY -0.30671 0.00000 1.46788 2.10133 0.00000
66 10XXZ 0.00000 2.25192 0.00000 0.00000 0.35531
67 10XZZ 0.84778 0.00000 0.22095 -0.15434 0.00000
68 10YZZ 0.94704 0.00000 0.15434 0.22095 0.00000
69 10YYZ 0.00000 2.25192 0.00000 0.00000 -0.35531
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 7.44527 8.38615 8.54928 8.67874 8.67874
1 1 H 1S 0.00000 -0.50457 -0.18506 0.00000 0.00000
2 2S 0.00000 -2.66797 77.68573 0.00000 0.00000
3 3S 0.00000 0.81616 10.67348 0.00000 0.00000
4 4S 0.00000 -0.07889 0.29374 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -1.26102 -0.11433
6 5PY 0.00000 0.00000 0.00000 0.11433 -1.26102
7 5PZ 0.00000 -0.97460 -2.84210 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 5.80900 0.52667
9 6PY 0.00000 0.00000 0.00000 -0.52667 5.80900
10 6PZ 0.00000 4.03689 50.63540 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.40506 -0.03672
12 7PY 0.00000 0.00000 0.00000 0.03672 -0.40506
13 7PZ 0.00000 1.23983 4.35962 0.00000 0.00000
14 8XX 0.00000 0.47879 -0.65777 0.00000 0.00000
15 8YY 0.00000 0.47879 -0.65777 0.00000 0.00000
16 8ZZ 0.00000 -0.27604 2.56167 0.00000 0.00000
17 8XY 0.81279 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.27343 0.02479
19 8YZ 0.00000 0.00000 0.00000 -0.02479 0.27343
20 9XX 0.00000 -0.75495 2.41775 0.00000 0.00000
21 9YY 0.00000 -0.75495 2.41775 0.00000 0.00000
22 9ZZ 0.00000 2.15300 9.49134 0.00000 0.00000
23 9XY -0.31090 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.16967 0.01538
25 9YZ 0.00000 0.00000 0.00000 -0.01538 0.16967
26 10XXX 0.00000 0.00000 0.00000 -3.46955 -0.31457
27 10YYY 0.00000 0.00000 0.00000 0.31457 -3.46955
28 10ZZZ 0.00000 -0.20325 -8.99104 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -1.55163 -0.14068
30 10XXY 0.00000 0.00000 0.00000 0.14068 -1.55163
31 10XXZ 0.00000 -0.62867 -2.85623 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.98664 -0.08945
33 10YZZ 0.00000 0.00000 0.00000 0.08945 -0.98664
34 10YYZ 0.00000 -0.62867 -2.85623 0.00000 0.00000
35 10XYZ -0.41028 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 -0.50457 0.18506 0.00000 0.00000
37 2S 0.00000 -2.66797 -77.68573 0.00000 0.00000
38 3S 0.00000 0.81616 -10.67348 0.00000 0.00000
39 4S 0.00000 -0.07889 -0.29374 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -1.26102 -0.11433
41 5PY 0.00000 0.00000 0.00000 0.11433 -1.26102
42 5PZ 0.00000 0.97460 -2.84210 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 5.80900 0.52667
44 6PY 0.00000 0.00000 0.00000 -0.52667 5.80900
45 6PZ 0.00000 -4.03689 50.63540 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.40506 -0.03672
47 7PY 0.00000 0.00000 0.00000 0.03672 -0.40506
48 7PZ 0.00000 -1.23983 4.35962 0.00000 0.00000
49 8XX 0.00000 0.47879 0.65777 0.00000 0.00000
50 8YY 0.00000 0.47879 0.65777 0.00000 0.00000
51 8ZZ 0.00000 -0.27604 -2.56167 0.00000 0.00000
52 8XY 0.81279 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.27343 -0.02479
54 8YZ 0.00000 0.00000 0.00000 0.02479 -0.27343
55 9XX 0.00000 -0.75495 -2.41775 0.00000 0.00000
56 9YY 0.00000 -0.75495 -2.41775 0.00000 0.00000
57 9ZZ 0.00000 2.15300 -9.49134 0.00000 0.00000
58 9XY -0.31090 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.16967 -0.01538
60 9YZ 0.00000 0.00000 0.00000 0.01538 -0.16967
61 10XXX 0.00000 0.00000 0.00000 -3.46955 -0.31457
62 10YYY 0.00000 0.00000 0.00000 0.31457 -3.46955
63 10ZZZ 0.00000 0.20325 -8.99104 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -1.55163 -0.14068
65 10XXY 0.00000 0.00000 0.00000 0.14068 -1.55163
66 10XXZ 0.00000 0.62867 -2.85623 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.98664 -0.08945
68 10YZZ 0.00000 0.00000 0.00000 0.08945 -0.98664
69 10YYZ 0.00000 0.62867 -2.85623 0.00000 0.00000
70 10XYZ 0.41028 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 9.21949 9.70456 9.70456 10.28701 10.28701
1 1 H 1S -0.20708 0.00000 0.00000 0.00000 0.00000
2 2S -2.83914 0.00000 0.00000 0.00000 0.00000
3 3S 0.99010 0.00000 0.00000 0.00000 0.00000
4 4S -0.15571 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -3.14116 2.26731 -0.84856 0.33615
6 5PY 0.00000 -2.26731 -3.14116 -0.33615 -0.84856
7 5PZ -3.56260 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 14.64075 -10.56779 -1.27866 0.50653
9 6PY 0.00000 10.56779 14.64075 -0.50653 -1.27866
10 6PZ 16.14882 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.55923 0.40366 0.10497 -0.04158
12 7PY 0.00000 -0.40366 -0.55923 0.04158 0.10497
13 7PZ 0.00943 0.00000 0.00000 0.00000 0.00000
14 8XX 0.16237 0.00000 0.00000 0.00000 0.00000
15 8YY 0.16237 0.00000 0.00000 0.00000 0.00000
16 8ZZ -0.46093 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.26878 0.19401 0.59856 -0.23712
19 8YZ 0.00000 -0.19401 -0.26878 0.23712 0.59856
20 9XX -0.76129 0.00000 0.00000 0.00000 0.00000
21 9YY -0.76129 0.00000 0.00000 0.00000 0.00000
22 9ZZ 2.52686 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 1.30252 -0.94017 0.45920 -0.18191
25 9YZ 0.00000 0.94017 1.30252 0.18191 0.45920
26 10XXX 0.00000 -6.26575 4.52266 0.24814 -0.09830
27 10YYY 0.00000 -4.52266 -6.26575 0.09830 0.24814
28 10ZZZ -6.24945 0.00000 0.00000 0.00000 0.00000
29 10XYY 0.00000 -2.80213 2.02259 0.11097 -0.04396
30 10XXY 0.00000 -2.02259 -2.80213 0.04396 0.11097
31 10XXZ -3.26006 0.00000 0.00000 0.00000 0.00000
32 10XZZ 0.00000 -2.54357 1.83597 1.54604 -0.61246
33 10YZZ 0.00000 -1.83597 -2.54357 0.61246 1.54604
34 10YYZ -3.26006 0.00000 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.20708 0.00000 0.00000 0.00000 0.00000
37 2S -2.83914 0.00000 0.00000 0.00000 0.00000
38 3S 0.99010 0.00000 0.00000 0.00000 0.00000
39 4S -0.15571 0.00000 0.00000 0.00000 0.00000
40 5PX 0.00000 3.14116 -2.26731 -0.84856 0.33615
41 5PY 0.00000 2.26731 3.14116 -0.33615 -0.84856
42 5PZ 3.56260 0.00000 0.00000 0.00000 0.00000
43 6PX 0.00000 -14.64075 10.56779 -1.27866 0.50653
44 6PY 0.00000 -10.56779 -14.64075 -0.50653 -1.27866
45 6PZ -16.14882 0.00000 0.00000 0.00000 0.00000
46 7PX 0.00000 0.55923 -0.40366 0.10497 -0.04158
47 7PY 0.00000 0.40366 0.55923 0.04158 0.10497
48 7PZ -0.00943 0.00000 0.00000 0.00000 0.00000
49 8XX 0.16237 0.00000 0.00000 0.00000 0.00000
50 8YY 0.16237 0.00000 0.00000 0.00000 0.00000
51 8ZZ -0.46093 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 -0.26878 0.19401 -0.59856 0.23712
54 8YZ 0.00000 -0.19401 -0.26878 -0.23712 -0.59856
55 9XX -0.76129 0.00000 0.00000 0.00000 0.00000
56 9YY -0.76129 0.00000 0.00000 0.00000 0.00000
57 9ZZ 2.52686 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 1.30252 -0.94017 -0.45920 0.18191
60 9YZ 0.00000 0.94017 1.30252 -0.18191 -0.45920
61 10XXX 0.00000 6.26575 -4.52266 0.24814 -0.09830
62 10YYY 0.00000 4.52266 6.26575 0.09830 0.24814
63 10ZZZ 6.24945 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.00000 2.80213 -2.02259 0.11097 -0.04396
65 10XXY 0.00000 2.02259 2.80213 0.04396 0.11097
66 10XXZ 3.26006 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 2.54357 -1.83597 1.54604 -0.61246
68 10YZZ 0.00000 1.83597 2.54357 0.61246 1.54604
69 10YYZ 3.26006 0.00000 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
V V V V V
Eigenvalues -- 10.83741 10.90202 10.90204 13.06956 13.30565
1 1 H 1S 0.00712 0.00000 0.00000 -0.39305 -0.60892
2 2S 21.65084 0.00000 0.00000 52.56971 7.91123
3 3S 20.86086 0.00000 0.00000 15.78161 2.07575
4 4S -0.30014 0.00000 0.00000 -0.98674 -0.29357
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 3.12727 0.00000 0.00000 1.07514 0.35884
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -3.08082 0.00000 0.00000 26.98584 -2.61737
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 6.31308 0.00000 0.00000 4.13878 -0.28710
14 8XX -0.62629 1.46859 0.00000 -2.65497 -1.56380
15 8YY -0.62629 -1.46859 0.00000 -2.65497 -1.56380
16 8ZZ 0.68809 0.00000 0.00000 0.79061 -3.33455
17 8XY 0.00000 0.00000 1.69578 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 9XX -1.42039 0.59923 0.00000 -1.34580 -1.40331
21 9YY -1.42039 -0.59923 0.00000 -1.34580 -1.40331
22 9ZZ 1.55811 0.00000 0.00000 3.64458 -2.95267
23 9XY 0.00000 0.00000 0.69193 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
28 10ZZZ 6.85648 0.00000 0.00000 -3.15303 -0.65330
29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
31 10XXZ 2.51277 1.21013 0.00000 -1.77324 0.33697
32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10YYZ 2.51277 -1.21013 0.00000 -1.77324 0.33697
35 10XYZ 0.00000 0.00000 1.39734 0.00000 0.00000
36 2 H 1S -0.00712 0.00000 0.00000 0.39305 -0.60892
37 2S -21.65084 0.00000 0.00000 -52.56971 7.91123
38 3S -20.86086 0.00000 0.00000 -15.78161 2.07575
39 4S 0.30014 0.00000 0.00000 0.98674 -0.29357
40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PZ 3.12727 0.00000 0.00000 1.07514 -0.35884
43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 6PZ -3.08082 0.00000 0.00000 26.98584 2.61737
46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ 6.31308 0.00000 0.00000 4.13878 0.28710
49 8XX 0.62629 -1.46859 0.00000 2.65497 -1.56380
50 8YY 0.62629 1.46859 0.00000 2.65497 -1.56380
51 8ZZ -0.68809 0.00000 0.00000 -0.79061 -3.33455
52 8XY 0.00000 0.00000 -1.69578 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 1.42039 -0.59923 0.00000 1.34580 -1.40331
56 9YY 1.42039 0.59923 0.00000 1.34580 -1.40331
57 9ZZ -1.55811 0.00000 0.00000 -3.64458 -2.95267
58 9XY 0.00000 0.00000 -0.69193 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 6.85648 0.00000 0.00000 -3.15303 0.65330
64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 2.51277 1.21013 0.00000 -1.77324 -0.33697
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 2.51277 -1.21013 0.00000 -1.77324 -0.33697
70 10XYZ 0.00000 0.00000 1.39734 0.00000 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 14.68878 14.68878 17.85949 26.84810 33.63762
1 1 H 1S 0.00000 0.00000 0.59576 -5.16272 -6.19610
2 2S 0.00000 0.00000 127.60010 9.24351 8.28895
3 3S 0.00000 0.00000 13.32322 2.71456 0.43835
4 4S 0.00000 0.00000 1.94379 -0.32213 -1.07149
5 5PX -1.31906 3.14136 0.00000 0.00000 0.00000
6 5PY 3.14136 1.31906 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -22.03675 0.67668 -2.62914
8 6PX -1.35522 3.22747 0.00000 0.00000 0.00000
9 6PY 3.22747 1.35522 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 124.58265 -1.07191 -0.60757
11 7PX -0.46442 1.10602 0.00000 0.00000 0.00000
12 7PY 1.10602 0.46442 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 7.97243 1.04544 -1.20352
14 8XX 0.00000 0.00000 -1.16429 -3.32243 -3.04325
15 8YY 0.00000 0.00000 -1.16429 -3.32243 -3.04325
16 8ZZ 0.00000 0.00000 1.60218 -1.81038 -4.88043
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -1.37556 3.27592 0.00000 0.00000 0.00000
19 8YZ 3.27592 1.37556 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 10.42145 -2.42327 -2.57914
21 9YY 0.00000 0.00000 10.42145 -2.42327 -2.57914
22 9ZZ 0.00000 0.00000 25.08363 -0.89111 -2.94528
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ -0.84625 2.01535 0.00000 0.00000 0.00000
25 9YZ 2.01535 0.84625 0.00000 0.00000 0.00000
26 10XXX -0.23459 0.55868 0.00000 0.00000 0.00000
27 10YYY 0.55868 0.23459 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 -33.41891 2.21737 -0.48257
29 10XYY -0.10491 0.24985 0.00000 0.00000 0.00000
30 10XXY 0.24985 0.10491 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 -15.98200 0.34519 0.25997
32 10XZZ -0.82827 1.97253 0.00000 0.00000 0.00000
33 10YZZ 1.97253 0.82827 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 -15.98200 0.34519 0.25997
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 -0.59576 -5.16272 6.19610
37 2S 0.00000 0.00000-127.60010 9.24351 -8.28895
38 3S 0.00000 0.00000 -13.32322 2.71456 -0.43835
39 4S 0.00000 0.00000 -1.94379 -0.32213 1.07149
40 5PX 1.31906 -3.14136 0.00000 0.00000 0.00000
41 5PY -3.14136 -1.31906 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 -22.03675 -0.67668 -2.62914
43 6PX 1.35522 -3.22747 0.00000 0.00000 0.00000
44 6PY -3.22747 -1.35522 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 124.58265 1.07191 -0.60757
46 7PX 0.46442 -1.10602 0.00000 0.00000 0.00000
47 7PY -1.10602 -0.46442 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 7.97243 -1.04544 -1.20352
49 8XX 0.00000 0.00000 1.16429 -3.32243 3.04325
50 8YY 0.00000 0.00000 1.16429 -3.32243 3.04325
51 8ZZ 0.00000 0.00000 -1.60218 -1.81038 4.88043
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ -1.37556 3.27592 0.00000 0.00000 0.00000
54 8YZ 3.27592 1.37556 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 -10.42145 -2.42327 2.57914
56 9YY 0.00000 0.00000 -10.42145 -2.42327 2.57914
57 9ZZ 0.00000 0.00000 -25.08363 -0.89111 2.94528
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.84625 2.01535 0.00000 0.00000 0.00000
60 9YZ 2.01535 0.84625 0.00000 0.00000 0.00000
61 10XXX 0.23459 -0.55868 0.00000 0.00000 0.00000
62 10YYY -0.55868 -0.23459 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 -33.41891 -2.21737 -0.48257
64 10XYY 0.10491 -0.24985 0.00000 0.00000 0.00000
65 10XXY -0.24985 -0.10491 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 -15.98200 -0.34519 0.25997
67 10XZZ 0.82827 -1.97253 0.00000 0.00000 0.00000
68 10YZZ -1.97253 -0.82827 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 -15.98200 -0.34519 0.25997
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 H 1S 0.00922
2 2S 0.01993 0.04305
3 3S 0.02144 0.04632 0.04984
4 4S 0.00765 0.01652 0.01778 0.00634
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00138 0.00299 0.00321 0.00115 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00177 -0.00382 -0.00411 -0.00147 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00044 0.00095 0.00103 0.00037 0.00000
14 8XX 0.00008 0.00016 0.00018 0.00006 0.00000
15 8YY 0.00008 0.00016 0.00018 0.00006 0.00000
16 8ZZ 0.00037 0.00080 0.00086 0.00031 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
20 9XX 0.00022 0.00048 0.00051 0.00018 0.00000
21 9YY 0.00022 0.00048 0.00051 0.00018 0.00000
22 9ZZ -0.00064 -0.00139 -0.00149 -0.00053 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
27 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
28 10ZZZ 0.00081 0.00176 0.00189 0.00068 0.00000
29 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
31 10XXZ 0.00037 0.00080 0.00086 0.00031 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00037 0.00080 0.00086 0.00031 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00922 0.01993 0.02144 0.00765 0.00000
37 2S 0.01993 0.04305 0.04632 0.01652 0.00000
38 3S 0.02144 0.04632 0.04984 0.01778 0.00000
39 4S 0.00765 0.01652 0.01778 0.00634 0.00000
40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 5PZ -0.00138 -0.00299 -0.00321 -0.00115 0.00000
43 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 6PZ 0.00177 0.00382 0.00411 0.00147 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ -0.00044 -0.00095 -0.00103 -0.00037 0.00000
49 8XX 0.00008 0.00016 0.00018 0.00006 0.00000
50 8YY 0.00008 0.00016 0.00018 0.00006 0.00000
51 8ZZ 0.00037 0.00080 0.00086 0.00031 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00022 0.00048 0.00051 0.00018 0.00000
56 9YY 0.00022 0.00048 0.00051 0.00018 0.00000
57 9ZZ -0.00064 -0.00139 -0.00149 -0.00053 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ -0.00081 -0.00176 -0.00189 -0.00068 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ -0.00037 -0.00080 -0.00086 -0.00031 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ -0.00037 -0.00080 -0.00086 -0.00031 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.00021
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.00027 0.00000 0.00000 0.00034
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00007 0.00000 0.00000 -0.00008
14 8XX 0.00000 0.00001 0.00000 0.00000 -0.00001
15 8YY 0.00000 0.00001 0.00000 0.00000 -0.00001
16 8ZZ 0.00000 0.00006 0.00000 0.00000 -0.00007
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31 10XXZ 0.00001
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39 4S 0.00031 0.00000 0.00000 0.00031 0.00000
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36 37 38 39 40
36 2 H 1S 0.00922
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41 5PY 0.00000
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52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 -0.00003 0.00000 0.00000 0.00004
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54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
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51 52 53 54 55
51 8ZZ 0.00001
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54 8YZ 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00001 0.00000 0.00000 0.00000 0.00001
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60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
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64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10XXZ -0.00001 0.00000 0.00000 0.00000 -0.00001
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68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ -0.00001 0.00000 0.00000 0.00000 -0.00001
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 9YY 0.00001
57 9ZZ -0.00002 0.00004
58 9XY 0.00000 0.00000 0.00000
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60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
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63 10ZZZ -0.00002 0.00006 0.00000 0.00000 0.00000
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61 62 63 64 65
61 10XXX 0.00000
62 10YYY 0.00000 0.00000
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70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 H 1S 0.01845
2 2S 0.02838 0.08610
3 3S 0.01646 0.07383 0.09969
4 4S 0.00288 0.01549 0.02912 0.01268
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36 2 H 1S 0.00442 0.01614 0.01331 0.00267 0.00000
37 2S 0.01614 0.06030 0.06203 0.01441 0.00000
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70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
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68 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00001 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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11 7PX 0.00000
12 7PY 0.00000 0.00000
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14 8XX 0.00000 0.00000 0.00000 0.00000
15 8YY 0.00000 0.00000 0.00000 0.00000 0.00000
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35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00027 0.00002 0.00002
37 2S 0.00000 0.00000 0.00098 0.00014 0.00014
38 3S 0.00000 0.00000 0.00087 0.00015 0.00015
39 4S 0.00000 0.00000 0.00013 0.00003 0.00003
40 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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44 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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48 7PZ 0.00000 0.00000 -0.00003 0.00000 0.00000
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53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
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55 9XX 0.00000 0.00000 0.00001 0.00000 0.00000
56 9YY 0.00000 0.00000 0.00001 0.00000 0.00000
57 9ZZ 0.00000 0.00000 -0.00001 0.00000 0.00000
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60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 -0.00003 0.00001 0.00001
64 10XYY 0.00000 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 -0.00001 0.00000 0.00000
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36 2 H 1S 0.01845
37 2S 0.02838 0.08610
38 3S 0.01646 0.07383 0.09969
39 4S 0.00288 0.01549 0.02912 0.01268
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70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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60 9YZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
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65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000 0.00000
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69 10YYZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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65 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
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70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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66 10XXZ 0.00003
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69 10YYZ 0.00001 0.00000 0.00000 0.00003
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 H 1S 0.10409 0.05205 0.05205 0.00000
2 2S 0.35965 0.17983 0.17983 0.00000
3 3S 0.41241 0.20621 0.20621 0.00000
4 4S 0.11709 0.05854 0.05854 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00472 0.00236 0.00236 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00928 -0.00464 -0.00464 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00229 0.00115 0.00115 0.00000
14 8XX 0.00086 0.00043 0.00043 0.00000
15 8YY 0.00086 0.00043 0.00043 0.00000
16 8ZZ 0.00484 0.00242 0.00242 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000
19 8YZ 0.00000 0.00000 0.00000 0.00000
20 9XX 0.00268 0.00134 0.00134 0.00000
21 9YY 0.00268 0.00134 0.00134 0.00000
22 9ZZ -0.00924 -0.00462 -0.00462 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.00000 0.00000 0.00000 0.00000
26 10XXX 0.00000 0.00000 0.00000 0.00000
27 10YYY 0.00000 0.00000 0.00000 0.00000
28 10ZZZ 0.00411 0.00206 0.00206 0.00000
29 10XYY 0.00000 0.00000 0.00000 0.00000
30 10XXY 0.00000 0.00000 0.00000 0.00000
31 10XXZ 0.00112 0.00056 0.00056 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00112 0.00056 0.00056 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.10409 0.05205 0.05205 0.00000
37 2S 0.35965 0.17983 0.17983 0.00000
38 3S 0.41241 0.20621 0.20621 0.00000
39 4S 0.11709 0.05854 0.05854 0.00000
40 5PX 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00472 0.00236 0.00236 0.00000
43 6PX 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000
45 6PZ -0.00928 -0.00464 -0.00464 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00229 0.00115 0.00115 0.00000
49 8XX 0.00086 0.00043 0.00043 0.00000
50 8YY 0.00086 0.00043 0.00043 0.00000
51 8ZZ 0.00484 0.00242 0.00242 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00268 0.00134 0.00134 0.00000
56 9YY 0.00268 0.00134 0.00134 0.00000
57 9ZZ -0.00924 -0.00462 -0.00462 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000
60 9YZ 0.00000 0.00000 0.00000 0.00000
61 10XXX 0.00000 0.00000 0.00000 0.00000
62 10YYY 0.00000 0.00000 0.00000 0.00000
63 10ZZZ 0.00411 0.00206 0.00206 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00112 0.00056 0.00056 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00112 0.00056 0.00056 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 H 0.553844 0.446156
2 H 0.446156 0.553844
Atomic-Atomic Spin Densities.
1 2
1 H 0.000000 0.000000
2 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 H 0.000000 0.000000
2 H 0.000000 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
Electronic spatial extent (au): <R**2>= 4.6042
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= -1.7595 YY= -1.7595 ZZ= -1.4730
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.0955 YY= -0.0955 ZZ= 0.1910
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.1047 XYY= 0.0000
XXY= 0.0000 XXZ= -0.4399 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.4399 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1.5970 YYYY= -1.5970 ZZZZ= -2.4534 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.5323 XXZZ= -0.6979 YYZZ= -0.6979
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.058354417180D+00 E-N=-4.337892134951D+00 KE= 1.462617594613D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -0.434823 0.731309
2 V 0.067830 0.240187
3 V 0.103740 0.353537
4 V 0.308552 0.584415
5 V 0.308552 0.584415
6 V 0.404924 0.762267
7 V 0.629085 0.879066
8 V 0.637073 0.824299
9 V 0.637073 0.824299
10 V 0.813269 1.287597
11 V 0.935198 1.136142
12 V 1.292011 1.893047
13 V 1.461725 1.946095
14 V 1.461725 1.946095
15 V 1.723949 2.112153
16 V 1.723949 2.112153
17 V 1.912333 2.376560
18 V 1.984566 2.332363
19 V 1.984566 2.332363
20 V 2.313424 2.618980
21 V 2.313424 2.618980
22 V 2.363934 2.703713
23 V 2.363934 2.703713
24 V 2.533128 3.307679
25 V 2.558296 2.845098
26 V 2.975228 3.951969
27 V 3.502788 3.940137
28 V 3.579568 3.997106
29 V 3.579568 3.997106
30 V 3.847725 4.552570
31 V 3.847725 4.552570
32 V 4.781136 5.496125
33 V 5.307089 5.870779
34 V 5.387708 5.982495
35 V 5.387708 5.982495
36 V 5.454732 6.061433
37 V 5.454732 6.061433
38 V 6.482219 7.220262
39 V 6.482219 7.220263
40 V 6.518879 7.075033
41 V 6.518880 7.075032
42 V 6.576050 7.880950
43 V 6.751818 7.292898
44 V 6.751818 7.292898
45 V 6.814448 7.448648
46 V 6.814448 7.448648
47 V 6.869149 7.908801
48 V 7.108239 7.653846
49 V 7.108239 7.653846
50 V 7.445257 8.297044
51 V 7.445269 8.297044
52 V 8.386147 9.894064
53 V 8.549279 9.336558
54 V 8.678744 9.869076
55 V 8.678744 9.869076
56 V 9.219485 10.217107
57 V 9.704562 10.663698
58 V 9.704562 10.663698
59 V 10.287006 11.317299
60 V 10.287006 11.317299
61 V 10.837406 11.863948
62 V 10.902020 11.844305
63 V 10.902045 11.844306
64 V 13.069560 14.914131
65 V 13.305649 14.940728
66 V 14.688777 15.938818
67 V 14.688777 15.938818
68 V 17.859485 19.295312
69 V 26.848101 31.073327
70 V 33.637624 38.931122
Orbital energies and kinetic energies (beta):
1 2
1 O -0.434823 0.731309
2 V 0.067830 0.240187
3 V 0.103740 0.353537
4 V 0.308552 0.584415
5 V 0.308552 0.584415
6 V 0.404924 0.762267
7 V 0.629085 0.879066
8 V 0.637073 0.824299
9 V 0.637073 0.824299
10 V 0.813269 1.287597
11 V 0.935198 1.136142
12 V 1.292011 1.893047
13 V 1.461725 1.946095
14 V 1.461725 1.946095
15 V 1.723949 2.112153
16 V 1.723949 2.112153
17 V 1.912333 2.376560
18 V 1.984566 2.332363
19 V 1.984566 2.332363
20 V 2.313424 2.618980
21 V 2.313424 2.618980
22 V 2.363934 2.703713
23 V 2.363934 2.703713
24 V 2.533128 3.307679
25 V 2.558296 2.845098
26 V 2.975228 3.951969
27 V 3.502788 3.940137
28 V 3.579568 3.997106
29 V 3.579568 3.997106
30 V 3.847725 4.552570
31 V 3.847725 4.552570
32 V 4.781136 5.496125
33 V 5.307089 5.870779
34 V 5.387708 5.982495
35 V 5.387708 5.982495
36 V 5.454732 6.061433
37 V 5.454732 6.061433
38 V 6.482219 7.220262
39 V 6.482219 7.220263
40 V 6.518879 7.075033
41 V 6.518880 7.075032
42 V 6.576050 7.880950
43 V 6.751818 7.292898
44 V 6.751818 7.292898
45 V 6.814448 7.448648
46 V 6.814448 7.448648
47 V 6.869149 7.908801
48 V 7.108239 7.653846
49 V 7.108239 7.653846
50 V 7.445257 8.297044
51 V 7.445269 8.297044
52 V 8.386147 9.894064
53 V 8.549279 9.336558
54 V 8.678744 9.869076
55 V 8.678744 9.869076
56 V 9.219485 10.217107
57 V 9.704562 10.663698
58 V 9.704562 10.663698
59 V 10.287006 11.317299
60 V 10.287006 11.317299
61 V 10.837406 11.863948
62 V 10.902020 11.844305
63 V 10.902045 11.844306
64 V 13.069560 14.914131
65 V 13.305649 14.940728
66 V 14.688777 15.938818
67 V 14.688777 15.938818
68 V 17.859485 19.295312
69 V 26.848101 31.073327
70 V 33.637624 38.931122
Total kinetic energy from orbitals= 1.462617594613D+00
Leave Link 601 at Wed Jan 20 13:58:20 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 1 1.039349
Leave Link 108 at Wed Jan 20 13:58:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.550000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.550000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 3315.4056217 3315.4056217
Leave Link 202 at Wed Jan 20 13:58:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.9621403793 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 13:58:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 9.95D-06 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 13:58:21 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 13:58:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 13:58:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.16975620431149
Leave Link 401 at Wed Jan 20 13:58:21 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071947.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.13022816566672
DIIS: error= 1.04D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13022816566672 IErMin= 1 ErrMin= 1.04D-02
ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-03 BMatP= 4.77D-03
IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Recover alternate guess density for next cycle.
RMSDP=5.63D-04 MaxDP=7.29D-03 OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -1.11799654306584 Delta-E= 0.012231622601 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 3.72D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -1.13022816566672 IErMin= 1 ErrMin= 1.04D-02
ErrMax= 3.72D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.90D-02 BMatP= 4.77D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.124D+01-0.238D+00
Coeff: 0.124D+01-0.238D+00
Gap= 0.482 Goal= None Shift= 0.000
Gap= 0.482 Goal= None Shift= 0.000
RMSDP=2.44D-03 MaxDP=6.22D-02 DE= 1.22D-02 OVMax= 7.83D-02
Cycle 3 Pass 0 IDiag 1:
E= -1.13088492817203 Delta-E= -0.012888385106 Rises=F Damp=F
DIIS: error= 2.26D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.13088492817203 IErMin= 3 ErrMin= 2.26D-04
ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.11D-06 BMatP= 4.77D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.388D-01 0.995D-02 0.103D+01
Coeff: -0.388D-01 0.995D-02 0.103D+01
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=8.61D-06 MaxDP=1.13D-04 DE=-1.29D-02 OVMax= 2.11D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.13088256213550 Delta-E= 0.000002366037 Rises=F Damp=F
DIIS: error= 1.18D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13088256213550 IErMin= 1 ErrMin= 1.18D-05
ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.77D-09 BMatP= 5.77D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=8.61D-06 MaxDP=1.13D-04 DE= 2.37D-06 OVMax= 2.23D-05
Cycle 5 Pass 1 IDiag 1:
E= -1.13088256301882 Delta-E= -0.000000000883 Rises=F Damp=F
DIIS: error= 2.71D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.13088256301882 IErMin= 2 ErrMin= 2.71D-06
ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.20D-10 BMatP= 5.77D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.692D-01 0.931D+00
Coeff: 0.692D-01 0.931D+00
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=9.70D-08 MaxDP=1.76D-06 DE=-8.83D-10 OVMax= 7.80D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.13088256308452 Delta-E= -0.000000000066 Rises=F Damp=F
DIIS: error= 8.72D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.13088256308452 IErMin= 3 ErrMin= 8.72D-07
ErrMax= 8.72D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-11 BMatP= 2.20D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.896D-02 0.223D+00 0.786D+00
Coeff: -0.896D-02 0.223D+00 0.786D+00
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=1.58D-08 MaxDP=2.18D-07 DE=-6.57D-11 OVMax= 1.87D-06
Cycle 7 Pass 1 IDiag 1:
E= -1.13088256309158 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 3.37D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.13088256309158 IErMin= 4 ErrMin= 3.37D-09
ErrMax= 3.37D-09 0.00D+00 EMaxC= 1.00D+00 BMatC= 5.59D-16 BMatP= 2.01D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.217D-03-0.832D-02-0.268D-01 0.103D+01
Coeff: 0.217D-03-0.832D-02-0.268D-01 0.103D+01
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=2.20D-10 MaxDP=2.98D-09 DE=-7.06D-12 OVMax= 4.01D-09
SCF Done: E(UB-LYP) = -1.13088256309 A.U. after 7 cycles
NFock= 7 Conv=0.22D-09 -V/T= 1.8189
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.380965392921D+00 PE=-4.169077156087D+00 EE= 6.950888208192D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 13:58:23 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.11523862D+03
**** Warning!!: The largest beta MO coefficient is 0.11523862D+03
Leave Link 801 at Wed Jan 20 13:58:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
New state 2 was old state 3
New state 3 was old state 2
Excitation Energies [eV] at current iteration:
Root 1 : 12.356651071191350
Root 2 : 13.747637923303580
Root 3 : 13.834491258748950
Root 4 : 15.696701985971770
Root 5 : 18.326515381722060
Root 6 : 18.326515381737830
Root 7 : 20.725500202262650
Root 8 : 21.057351443020010
Root 9 : 21.057351443034340
Root 10 : 24.368812687728270
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 not converged, maximum delta is 0.002681591258707
Root 2 not converged, maximum delta is 0.006781077008662
Root 3 not converged, maximum delta is 0.001869604193251
Root 4 not converged, maximum delta is 0.002700092615483
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.009401936816567
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.036959263458529
Excitation Energies [eV] at current iteration:
Root 1 : 12.352373162474830 Change is -0.004277908716522
Root 2 : 13.731149548616210 Change is -0.016488374687369
Root 3 : 13.819120956262710 Change is -0.015370302486241
Root 4 : 15.660150152256710 Change is -0.036551833715061
Root 5 : 18.326248855929250 Change is -0.000266525792815
Root 6 : 18.326248855945070 Change is -0.000266525792754
Root 7 : 20.670329989878160 Change is -0.055170212384495
Root 8 : 21.056678383817810 Change is -0.000673059202203
Root 9 : 21.056678383832440 Change is -0.000673059201901
Root 10 : 24.112496887977520 Change is -0.256315799750746
Iteration 3 Dimension 26 NMult 20 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 not converged, maximum delta is 0.003216123737499
Root 2 not converged, maximum delta is 0.005090948169018
Root 3 not converged, maximum delta is 0.001017927638264
Root 4 not converged, maximum delta is 0.002214303591342
Root 5 not converged, maximum delta is 0.361022281803970
Root 6 not converged, maximum delta is 0.361022281803958
Root 7 not converged, maximum delta is 0.008624485359511
Root 8 not converged, maximum delta is 0.500591993575396
Root 9 not converged, maximum delta is 0.500591993575413
Root 10 not converged, maximum delta is 0.031655279197575
Excitation Energies [eV] at current iteration:
Root 1 : 12.348783462598670 Change is -0.003589699876164
Root 2 : 13.721875912367410 Change is -0.009273636248807
Root 3 : 13.814855419035200 Change is -0.004265537227506
Root 4 : 15.649961445119210 Change is -0.010188707137505
Root 5 : 18.326248855933110 Change is 0.000000000003861
Root 6 : 18.326248855941210 Change is -0.000000000003864
Root 7 : 20.641120189270560 Change is -0.029209800607597
Root 8 : 21.056678383824630 Change is 0.000000000006819
Root 9 : 21.056678383825120 Change is -0.000000000007314
Root 10 : 23.947457203841110 Change is -0.165039684136411
Iteration 4 Dimension 36 NMult 26 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001146809690929
Root 2 not converged, maximum delta is 0.001084692970529
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.131846077341475
Root 6 not converged, maximum delta is 0.131846077341478
Root 7 not converged, maximum delta is 0.003069459907149
Root 8 not converged, maximum delta is 0.198788892115525
Root 9 not converged, maximum delta is 0.198788892115516
Root 10 not converged, maximum delta is 0.007464955452764
Excitation Energies [eV] at current iteration:
Root 1 : 12.347826579202000 Change is -0.000956883396663
Root 2 : 13.720494173890180 Change is -0.001381738477223
Root 3 : 13.812878624092120 Change is -0.001976794943088
Root 4 : 15.648265846752780 Change is -0.001695598366427
Root 5 : 18.326203001722800 Change is -0.000045854210313
Root 6 : 18.326203001735220 Change is -0.000045854205989
Root 7 : 20.633776900243910 Change is -0.007343289026655
Root 8 : 21.056566154164490 Change is -0.000112229660144
Root 9 : 21.056566154173700 Change is -0.000112229651422
Root 10 : 23.920886774304130 Change is -0.026570429536983
Iteration 5 Dimension 44 NMult 36 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.085193853797357
Root 6 not converged, maximum delta is 0.085193853797365
Root 7 not converged, maximum delta is 0.002376640993067
Root 8 not converged, maximum delta is 0.344327318723702
Root 9 not converged, maximum delta is 0.344327318723708
Root 10 not converged, maximum delta is 0.003158601500223
Excitation Energies [eV] at current iteration:
Root 1 : 12.347638967615070 Change is -0.000187611586938
Root 2 : 13.720349180989670 Change is -0.000144992900512
Root 3 : 13.812878624092140 Change is 0.000000000000027
Root 4 : 15.648265846752550 Change is -0.000000000000227
Root 5 : 18.326198230162250 Change is -0.000004771560551
Root 6 : 18.326198230172130 Change is -0.000004771563085
Root 7 : 20.632194601287210 Change is -0.001582298956700
Root 8 : 21.056557335789980 Change is -0.000008818374505
Root 9 : 21.056557335804280 Change is -0.000008818369421
Root 10 : 23.917384629105600 Change is -0.003502145198528
Iteration 6 Dimension 50 NMult 44 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.082788289026721
Root 6 not converged, maximum delta is 0.082788289026711
Root 7 not converged, maximum delta is 0.002128045223225
Root 8 not converged, maximum delta is 0.191466165616597
Root 9 not converged, maximum delta is 0.191466165616607
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 12.347622535678230 Change is -0.000016431936835
Root 2 : 13.720347631469510 Change is -0.000001549520156
Root 3 : 13.812878624092130 Change is -0.000000000000012
Root 4 : 15.648265846752360 Change is -0.000000000000199
Root 5 : 18.326197108558930 Change is -0.000001121603316
Root 6 : 18.326197108565540 Change is -0.000001121606591
Root 7 : 20.631818281901590 Change is -0.000376319385613
Root 8 : 21.056556163478880 Change is -0.000001172311105
Root 9 : 21.056556163492040 Change is -0.000001172312238
Root 10 : 23.917231291574580 Change is -0.000153337531020
Iteration 7 Dimension 55 NMult 50 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.108342500562208
Root 6 not converged, maximum delta is 0.108342500562203
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 12.347621755092100 Change is -0.000000780586128
Root 2 : 13.720347631472560 Change is 0.000000000003045
Root 3 : 13.812878624092130 Change is 0.000000000000000
Root 4 : 15.648265846752430 Change is 0.000000000000079
Root 5 : 18.326197060656710 Change is -0.000000047902218
Root 6 : 18.326197060667410 Change is -0.000000047898127
Root 7 : 20.631740505264910 Change is -0.000077776636680
Root 8 : 21.056556069483790 Change is -0.000000093995086
Root 9 : 21.056556069496460 Change is -0.000000093995581
Root 10 : 23.917231291570990 Change is -0.000000000003592
Iteration 8 Dimension 57 NMult 55 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.144990819624515
Root 9 not converged, maximum delta is 0.144990819624505
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 12.347621755092110 Change is 0.000000000000008
Root 2 : 13.720347631472560 Change is 0.000000000000000
Root 3 : 13.812878624092380 Change is 0.000000000000248
Root 4 : 15.648265846752430 Change is -0.000000000000003
Root 5 : 18.326197053228740 Change is -0.000000007427979
Root 6 : 18.326197053238960 Change is -0.000000007428459
Root 7 : 20.631740505264960 Change is 0.000000000000045
Root 8 : 21.056556069482400 Change is -0.000000000001390
Root 9 : 21.056556069497190 Change is 0.000000000000734
Root 10 : 23.917231291570970 Change is -0.000000000000018
Iteration 9 Dimension 59 NMult 57 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.151721411558971
Root 6 not converged, maximum delta is 0.151721411558971
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 12.347621755092020 Change is -0.000000000000092
Root 2 : 13.720347631472600 Change is 0.000000000000039
Root 3 : 13.812878624092200 Change is -0.000000000000184
Root 4 : 15.648265846753030 Change is 0.000000000000595
Root 5 : 18.326197053225570 Change is -0.000000000003166
Root 6 : 18.326197053241330 Change is 0.000000000002378
Root 7 : 20.631740505264870 Change is -0.000000000000091
Root 8 : 21.056556054110130 Change is -0.000000015372270
Root 9 : 21.056556054125110 Change is -0.000000015372089
Root 10 : 23.917231291570980 Change is 0.000000000000015
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.9411 0.8856 0.2977
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.0242 0.2937 0.0000 1.1353 0.5857
9 -0.2937 1.0242 0.0000 1.1353 0.5857
10 0.0000 0.0000 0.7058 0.4981 0.2919
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4735 0.2242 0.2964
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7264 -0.2083 0.0000 0.5711 0.4920
9 0.2083 -0.7264 0.0000 0.5711 0.4920
10 0.0000 0.0000 -0.6207 0.3853 0.2922
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.1083 -0.3775 0.0000
9 0.3775 0.1083 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4921 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6562 -0.6562 -0.5806 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.3775 -0.1083
9 0.0000 0.0000 0.0000 0.0000 0.1083 -0.3775
10 0.0000 0.0000 -0.6451 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 -78.4065 78.4065 0.0000 0.0000
9 78.4065 -78.4065 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4456 0.4456 0.2970
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7440 -0.0612 0.0000 0.8052 0.5368
9 -0.0612 -0.7440 0.0000 0.8052 0.5368
10 0.0000 0.0000 -0.4381 0.4381 0.2921
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 12.3476 eV 100.41 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.70218
1B -> 2B 0.70218
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.677115793331
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 13.7203 eV 90.37 nm f=0.2977 <S**2>=0.000
1A -> 2A 0.70218
1B -> 2B 0.70218
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.8129 eV 89.76 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70654
1B -> 3B -0.70654
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.6483 eV 79.23 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70470
1B -> 3B 0.70470
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 18.3262 eV 67.65 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70627
1B -> 5B 0.70627
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 18.3262 eV 67.65 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70627
1B -> 4B 0.70627
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 20.6317 eV 60.09 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70097
1B -> 6B 0.70097
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 21.0566 eV 58.88 nm f=0.5857 <S**2>=0.000
1A -> 4A 0.70616
1B -> 5B 0.70616
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 21.0566 eV 58.88 nm f=0.5857 <S**2>=0.000
1A -> 5A 0.70616
1B -> 4B 0.70616
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 23.9172 eV 51.84 nm f=0.2919 <S**2>=0.000
1A -> 6A 0.70063
1B -> 6B 0.70063
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 13:58:36 2021, MaxMem= 33554432 cpu: 10.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 2 1.133836
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.600000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.600000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 2785.8616682 2785.8616682
Leave Link 202 at Wed Jan 20 13:58:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.8819620143 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 13:58:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.19D-05 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 13:58:36 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 13:58:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 13:58:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.18340119273254
Leave Link 401 at Wed Jan 20 13:58:37 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071947.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.15047852149209
DIIS: error= 9.12D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15047852149209 IErMin= 1 ErrMin= 9.12D-03
ErrMax= 9.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-03 BMatP= 3.88D-03
IDIUse=3 WtCom= 9.09D-01 WtEn= 9.12D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 3.392 Goal= None Shift= 0.000
Gap= 3.392 Goal= None Shift= 0.000
GapD= 3.392 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=2.07D-04 MaxDP=3.31D-03 OVMax= 1.96D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.15097861254209 Delta-E= -0.000500091050 Rises=F Damp=F
DIIS: error= 2.72D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15097861254209 IErMin= 2 ErrMin= 2.72D-03
ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-04 BMatP= 3.88D-03
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02
Coeff-Com: 0.144D+00 0.856D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.140D+00 0.860D+00
Gap= 0.466 Goal= None Shift= 0.000
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=6.43D-05 MaxDP=9.55D-04 DE=-5.00D-04 OVMax= 7.31D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.15104732721471 Delta-E= -0.000068714673 Rises=F Damp=F
DIIS: error= 5.37D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15104732721471 IErMin= 3 ErrMin= 5.37D-04
ErrMax= 5.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-06 BMatP= 1.94D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.37D-03
Coeff-Com: -0.894D-02 0.153D+00 0.856D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.890D-02 0.152D+00 0.857D+00
Gap= 0.465 Goal= None Shift= 0.000
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=1.13D-05 MaxDP=1.75D-04 DE=-6.87D-05 OVMax= 1.27D-03
Cycle 4 Pass 0 IDiag 1:
E= -1.15105044215778 Delta-E= -0.000003114943 Rises=F Damp=F
DIIS: error= 5.00D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.15105044215778 IErMin= 4 ErrMin= 5.00D-06
ErrMax= 5.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 8.67D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.250D-03-0.598D-02-0.228D-01 0.103D+01
Coeff: 0.250D-03-0.598D-02-0.228D-01 0.103D+01
Gap= 0.465 Goal= None Shift= 0.000
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=9.11D-08 MaxDP=1.37D-06 DE=-3.11D-06 OVMax= 1.11D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 5 Pass 1 IDiag 1:
E= -1.15104902246822 Delta-E= 0.000001419690 Rises=F Damp=F
DIIS: error= 1.02D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15104902246822 IErMin= 1 ErrMin= 1.02D-05
ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-09 BMatP= 5.64D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.465 Goal= None Shift= 0.000
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=9.11D-08 MaxDP=1.37D-06 DE= 1.42D-06 OVMax= 5.54D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.15104902276600 Delta-E= -0.000000000298 Rises=F Damp=F
DIIS: error= 6.14D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15104902276600 IErMin= 2 ErrMin= 6.14D-07
ErrMax= 6.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 5.64D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.154D-01 0.102D+01
Coeff: -0.154D-01 0.102D+01
Gap= 0.465 Goal= None Shift= 0.000
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=2.79D-08 MaxDP=3.50D-07 DE=-2.98D-10 OVMax= 1.86D-06
Cycle 7 Pass 1 IDiag 1:
E= -1.15104902276896 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 2.41D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15104902276896 IErMin= 3 ErrMin= 2.41D-07
ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-12 BMatP= 1.21D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.809D-02 0.277D+00 0.731D+00
Coeff: -0.809D-02 0.277D+00 0.731D+00
Gap= 0.465 Goal= None Shift= 0.000
Gap= 0.465 Goal= None Shift= 0.000
RMSDP=5.07D-09 MaxDP=8.14D-08 DE=-2.96D-12 OVMax= 5.60D-07
SCF Done: E(UB-LYP) = -1.15104902277 A.U. after 7 cycles
NFock= 7 Conv=0.51D-08 -V/T= 1.8794
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.308940639700D+00 PE=-4.015402084477D+00 EE= 6.734504076919D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 13:58:39 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.94201925D+02
**** Warning!!: The largest beta MO coefficient is 0.94201925D+02
Leave Link 801 at Wed Jan 20 13:58:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 11.727437733857220
Root 2 : 13.316364217294120
Root 3 : 13.555428326784840
Root 4 : 15.417613991136030
Root 5 : 17.891403833156950
Root 6 : 17.891403833175500
Root 7 : 19.912829756564580
Root 8 : 20.651963800513320
Root 9 : 20.651963800531440
Root 10 : 23.396414853789470
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001333910266576
Root 2 not converged, maximum delta is 0.002273016660126
Root 3 not converged, maximum delta is 0.001144532686617
Root 4 not converged, maximum delta is 0.002133472737532
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.003949970736851
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.012281243421181
Excitation Energies [eV] at current iteration:
Root 1 : 11.724863897159800 Change is -0.002573836697422
Root 2 : 13.313076952784640 Change is -0.003287264509488
Root 3 : 13.544590250779620 Change is -0.010838076005216
Root 4 : 15.395041144888520 Change is -0.022572846247507
Root 5 : 17.891185433853780 Change is -0.000218399303173
Root 6 : 17.891185433872340 Change is -0.000218399303155
Root 7 : 19.888212738990610 Change is -0.024617017573969
Root 8 : 20.651587671355390 Change is -0.000376129157925
Root 9 : 20.651587671373490 Change is -0.000376129157946
Root 10 : 23.342505426936900 Change is -0.053909426852576
Iteration 3 Dimension 26 NMult 20 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001958600242414
Root 2 not converged, maximum delta is 0.003090891786150
Root 3 not converged, maximum delta is 0.001822161239890
Root 4 not converged, maximum delta is 0.002509241590594
Root 5 not converged, maximum delta is 0.094352502656680
Root 6 not converged, maximum delta is 0.094352502656675
Root 7 not converged, maximum delta is 0.005594288273400
Root 8 not converged, maximum delta is 0.001112310037887
Root 9 not converged, maximum delta is 0.001112310037886
Root 10 not converged, maximum delta is 0.016978095603428
Excitation Energies [eV] at current iteration:
Root 1 : 11.723267962602870 Change is -0.001595934556935
Root 2 : 13.310509832619630 Change is -0.002567120165010
Root 3 : 13.539634685447240 Change is -0.004955565332383
Root 4 : 15.386998191815380 Change is -0.008042953073138
Root 5 : 17.891185433854140 Change is 0.000000000000363
Root 6 : 17.891185433872010 Change is -0.000000000000329
Root 7 : 19.875571694802470 Change is -0.012641044188133
Root 8 : 20.651587671355210 Change is -0.000000000000187
Root 9 : 20.651587671373500 Change is 0.000000000000009
Root 10 : 23.304530044721950 Change is -0.037975382214940
Iteration 4 Dimension 36 NMult 26 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001222068457244
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001129237795575
Root 5 not converged, maximum delta is 0.032129921433549
Root 6 not converged, maximum delta is 0.032129921433549
Root 7 not converged, maximum delta is 0.004555495171277
Root 8 not converged, maximum delta is 0.151732889556828
Root 9 not converged, maximum delta is 0.151732889556833
Root 10 not converged, maximum delta is 0.008321071618138
Excitation Energies [eV] at current iteration:
Root 1 : 11.722503255582630 Change is -0.000764707020239
Root 2 : 13.310231315353120 Change is -0.000278517266507
Root 3 : 13.538737661035840 Change is -0.000897024411400
Root 4 : 15.385291698511430 Change is -0.001706493303949
Root 5 : 17.891153704133940 Change is -0.000031729720202
Root 6 : 17.891153704151170 Change is -0.000031729720839
Root 7 : 19.869629876582250 Change is -0.005941818220222
Root 8 : 20.651534581141450 Change is -0.000053090213755
Root 9 : 20.651534581157470 Change is -0.000053090216030
Root 10 : 23.296853618333240 Change is -0.007676426388715
Iteration 5 Dimension 44 NMult 36 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002144084582124
New state 5 was old state 6
Root 5 not converged, maximum delta is 0.382360822759660
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.382360822759680
Root 7 not converged, maximum delta is 0.003121214561052
Root 8 not converged, maximum delta is 0.471545747684493
Root 9 not converged, maximum delta is 0.471545747684517
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 11.722269345483920 Change is -0.000233910098711
Root 2 : 13.310196164217120 Change is -0.000035151135998
Root 3 : 13.538737661035860 Change is 0.000000000000018
Root 4 : 15.384002138776320 Change is -0.001289559735117
Root 5 : 17.891148763835690 Change is -0.000004940315485
Root 6 : 17.891148763842350 Change is -0.000004940291597
Root 7 : 19.868260832973500 Change is -0.001369043608745
Root 8 : 20.651528980914340 Change is -0.000005600227117
Root 9 : 20.651528980925240 Change is -0.000005600232234
Root 10 : 23.296286489583050 Change is -0.000567128750189
Iteration 6 Dimension 50 NMult 44 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001891361484455
Root 5 not converged, maximum delta is 0.456549043326151
Root 6 not converged, maximum delta is 0.456549043326192
Root 7 not converged, maximum delta is 0.001525920294401
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 11.722245858046410 Change is -0.000023487437510
Root 2 : 13.310196164215310 Change is -0.000000000001816
Root 3 : 13.538737661035860 Change is 0.000000000000006
Root 4 : 15.383535417724560 Change is -0.000466721051757
Root 5 : 17.891148662483620 Change is -0.000000101352069
Root 6 : 17.891148662502290 Change is -0.000000101340054
Root 7 : 19.867866594559110 Change is -0.000394238414396
Root 8 : 20.651528115490570 Change is -0.000000865423768
Root 9 : 20.651528115500850 Change is -0.000000865424393
Root 10 : 23.296286489581900 Change is -0.000000000001157
Iteration 7 Dimension 54 NMult 50 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.498852492565558
Root 6 not converged, maximum delta is 0.498852492565601
Root 7 has converged.
Root 8 not converged, maximum delta is 0.011039148746188
Root 9 not converged, maximum delta is 0.011039148746192
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 11.722240043552120 Change is -0.000005814494287
Root 2 : 13.310196164215310 Change is 0.000000000000000
Root 3 : 13.538737661035770 Change is -0.000000000000091
Root 4 : 15.383423239526300 Change is -0.000112178198260
Root 5 : 17.891148655296700 Change is -0.000000007186915
Root 6 : 17.891148655301050 Change is -0.000000007201238
Root 7 : 19.867860637989950 Change is -0.000005956569160
Root 8 : 20.651528115483380 Change is -0.000000000007190
Root 9 : 20.651528115494770 Change is -0.000000000006075
Root 10 : 23.296286489581910 Change is 0.000000000000018
Iteration 8 Dimension 58 NMult 54 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.458747344038858
Root 6 not converged, maximum delta is 0.458747344038894
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 11.722240043553030 Change is 0.000000000000912
Root 2 : 13.310196164215310 Change is 0.000000000000006
Root 3 : 13.538737661035860 Change is 0.000000000000085
Root 4 : 15.383423239526300 Change is 0.000000000000003
Root 5 : 17.891148654615800 Change is -0.000000000680904
Root 6 : 17.891148654634330 Change is -0.000000000666720
Root 7 : 19.867860637990670 Change is 0.000000000000725
Root 8 : 20.651528074677550 Change is -0.000000040805823
Root 9 : 20.651528074689340 Change is -0.000000040805433
Root 10 : 23.296286489581910 Change is 0.000000000000000
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.004 Y2= 0.004 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.9907 0.9815 0.3201
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.9113 0.5961 0.0000 1.1859 0.6000
9 -0.5961 0.9113 0.0000 1.1859 0.6000
10 0.0000 0.0000 0.7085 0.5020 0.2865
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4836 0.2339 0.3187
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.6307 -0.4126 0.0000 0.5680 0.4989
9 0.4126 -0.6307 0.0000 0.5680 0.4989
10 0.0000 0.0000 -0.6069 0.3683 0.2868
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.2339 -0.3575 0.0000
9 0.3575 0.2339 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5483 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6709 -0.6709 -0.5998 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.3575 -0.2339
9 0.0000 0.0000 0.0000 0.0000 0.2339 -0.3575
10 0.0000 0.0000 -0.6881 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 -150.7279 150.7279 0.0000 0.0000
9 150.7279 -150.7279 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4791 0.4791 0.3194
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.5748 -0.2459 0.0000 0.8207 0.5471
9 -0.2459 -0.5748 0.0000 0.8207 0.5471
10 0.0000 0.0000 -0.4300 0.4300 0.2867
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 11.7222 eV 105.77 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.70132
1B -> 2B 0.70132
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.720264609023
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 13.3102 eV 93.15 nm f=0.3201 <S**2>=0.000
1A -> 2A 0.70095
1B -> 2B 0.70095
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.5387 eV 91.58 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70656
1B -> 3B -0.70656
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.3834 eV 80.60 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70505
1B -> 3B 0.70505
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 17.8911 eV 69.30 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.69241
1A -> 5A 0.14378
1B -> 4B -0.14378
1B -> 5B 0.69241
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 17.8911 eV 69.30 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.14378
1A -> 5A -0.69241
1B -> 4B 0.69241
1B -> 5B 0.14378
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 19.8679 eV 62.40 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70004
1B -> 6B 0.70004
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 20.6515 eV 60.04 nm f=0.6000 <S**2>=0.000
1A -> 4A 0.70261
1B -> 5B 0.70261
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 20.6515 eV 60.04 nm f=0.6000 <S**2>=0.000
1A -> 5A 0.70261
1B -> 4B 0.70261
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 23.2963 eV 53.22 nm f=0.2865 <S**2>=0.000
1A -> 6A 0.69948
1B -> 6B 0.69948
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 13:58:50 2021, MaxMem= 33554432 cpu: 9.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 3 1.228322
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.650000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.650000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 2373.7519540 2373.7519540
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.8141187824 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 13:58:50 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.59D-05 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 13:58:50 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 13:58:50 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.18977491972860
Leave Link 401 at Wed Jan 20 13:58:51 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071947.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.16236831530686
DIIS: error= 8.12D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16236831530686 IErMin= 1 ErrMin= 8.12D-03
ErrMax= 8.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-03 BMatP= 3.19D-03
IDIUse=3 WtCom= 9.19D-01 WtEn= 8.12D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 3.014 Goal= None Shift= 0.000
Gap= 3.014 Goal= None Shift= 0.000
GapD= 3.014 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.71D-04 MaxDP=2.73D-03 OVMax= 1.86D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16280122914512 Delta-E= -0.000432913838 Rises=F Damp=F
DIIS: error= 2.41D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16280122914512 IErMin= 2 ErrMin= 2.41D-03
ErrMax= 2.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-04 BMatP= 3.19D-03
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.41D-02
Coeff-Com: 0.143D+00 0.857D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.140D+00 0.860D+00
Gap= 0.447 Goal= None Shift= 0.000
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=6.24D-05 MaxDP=8.67D-04 DE=-4.33D-04 OVMax= 6.82D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.16285950698990 Delta-E= -0.000058277845 Rises=F Damp=F
DIIS: error= 4.66D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16285950698990 IErMin= 3 ErrMin= 4.66D-04
ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-06 BMatP= 1.58D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03
Coeff-Com: -0.903D-02 0.149D+00 0.860D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.898D-02 0.149D+00 0.860D+00
Gap= 0.446 Goal= None Shift= 0.000
Gap= 0.446 Goal= None Shift= 0.000
RMSDP=1.07D-05 MaxDP=1.53D-04 DE=-5.83D-05 OVMax= 1.16D-03
Cycle 4 Pass 0 IDiag 1:
E= -1.16286203328605 Delta-E= -0.000002526296 Rises=F Damp=F
DIIS: error= 4.00D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.16286203328605 IErMin= 4 ErrMin= 4.00D-06
ErrMax= 4.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-10 BMatP= 6.75D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.278D-03-0.619D-02-0.256D-01 0.103D+01
Coeff: 0.278D-03-0.619D-02-0.256D-01 0.103D+01
Gap= 0.446 Goal= None Shift= 0.000
Gap= 0.446 Goal= None Shift= 0.000
RMSDP=7.87D-08 MaxDP=1.19D-06 DE=-2.53D-06 OVMax= 9.39D-06
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 5 Pass 1 IDiag 1:
E= -1.16286086621631 Delta-E= 0.000001167070 Rises=F Damp=F
DIIS: error= 3.34D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16286086621631 IErMin= 1 ErrMin= 3.34D-05
ErrMax= 3.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 2.55D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.446 Goal= None Shift= 0.000
Gap= 0.446 Goal= None Shift= 0.000
RMSDP=7.87D-08 MaxDP=1.19D-06 DE= 1.17D-06 OVMax= 5.65D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.16286086686330 Delta-E= -0.000000000647 Rises=F Damp=F
DIIS: error= 7.68D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16286086686330 IErMin= 2 ErrMin= 7.68D-07
ErrMax= 7.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-11 BMatP= 2.55D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.242D-01 0.102D+01
Coeff: -0.242D-01 0.102D+01
Gap= 0.446 Goal= None Shift= 0.000
Gap= 0.446 Goal= None Shift= 0.000
RMSDP=2.73D-08 MaxDP=2.86D-07 DE=-6.47D-10 OVMax= 1.65D-06
Cycle 7 Pass 1 IDiag 1:
E= -1.16286086686584 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 2.05D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16286086686584 IErMin= 3 ErrMin= 2.05D-07
ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 2.30D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.709D-02 0.274D+00 0.733D+00
Coeff: -0.709D-02 0.274D+00 0.733D+00
Gap= 0.446 Goal= None Shift= 0.000
Gap= 0.446 Goal= None Shift= 0.000
RMSDP=4.69D-09 MaxDP=6.84D-08 DE=-2.54D-12 OVMax= 5.08D-07
SCF Done: E(UB-LYP) = -1.16286086687 A.U. after 7 cycles
NFock= 7 Conv=0.47D-08 -V/T= 1.9338
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.245319974474D+00 PE=-3.875282764480D+00 EE= 6.529831406941D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.99427654D+02
**** Warning!!: The largest beta MO coefficient is 0.99427654D+02
Leave Link 801 at Wed Jan 20 13:58:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 11.093214903393590
Root 2 : 12.924343987818360
Root 3 : 13.300494910534110
Root 4 : 15.163772911342160
Root 5 : 17.489678667391960
Root 6 : 17.489678667404640
Root 7 : 19.210640420290720
Root 8 : 20.273459967033470
Root 9 : 20.273459967046360
Root 10 : 22.760335382801630
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001097902190708
Root 2 not converged, maximum delta is 0.002391546905889
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001454924879333
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.014232124051977
Root 8 not converged, maximum delta is 0.004876451644264
Root 9 not converged, maximum delta is 0.004876451644264
Root 10 not converged, maximum delta is 0.014318854171375
Excitation Energies [eV] at current iteration:
Root 1 : 11.091035441350680 Change is -0.002179462042912
Root 2 : 12.916278700633840 Change is -0.008065287184517
Root 3 : 13.293885881470410 Change is -0.006609029063708
Root 4 : 15.148902263337380 Change is -0.014870648004778
Root 5 : 17.489470013640060 Change is -0.000208653751905
Root 6 : 17.489470013652810 Change is -0.000208653751830
Root 7 : 19.131702679953590 Change is -0.078937740337131
Root 8 : 20.273212063858080 Change is -0.000247903175395
Root 9 : 20.273212063871000 Change is -0.000247903175352
Root 10 : 22.654848642443330 Change is -0.105486740358297
Iteration 3 Dimension 27 NMult 20 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
DSYEVD-2 returned Info= 55 IAlg= 4 N= 27 NDim= 27 NE2= 1125326 trying DSYEV.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001605501483655
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.005811050272481
Root 8 not converged, maximum delta is 0.008275125774168
Root 9 not converged, maximum delta is 0.008275125774174
Root 10 not converged, maximum delta is 0.011226639812560
Excitation Energies [eV] at current iteration:
Root 1 : 11.090630399000640 Change is -0.000405042350038
Root 2 : 12.913467870564880 Change is -0.002810830068964
Root 3 : 13.293885881470390 Change is -0.000000000000018
Root 4 : 15.145712937750280 Change is -0.003189325587098
Root 5 : 17.489470013640110 Change is 0.000000000000051
Root 6 : 17.489470013652780 Change is -0.000000000000030
Root 7 : 19.109511137150810 Change is -0.022191542802776
Root 8 : 20.273183435725560 Change is -0.000028628132516
Root 9 : 20.273183435738500 Change is -0.000028628132504
Root 10 : 22.609723725041440 Change is -0.045124917401887
Iteration 4 Dimension 32 NMult 27 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.148479987328334
Root 6 not converged, maximum delta is 0.148479987328340
Root 7 not converged, maximum delta is 0.004192247590040
Root 8 not converged, maximum delta is 0.048159519526085
Root 9 not converged, maximum delta is 0.048159519526081
Root 10 not converged, maximum delta is 0.003780632912390
Excitation Energies [eV] at current iteration:
Root 1 : 11.090616356854550 Change is -0.000014042146090
Root 2 : 12.913156430234210 Change is -0.000311440330673
Root 3 : 13.293885881470370 Change is -0.000000000000014
Root 4 : 15.145712937750300 Change is 0.000000000000024
Root 5 : 17.489470013640760 Change is 0.000000000000650
Root 6 : 17.489470013652170 Change is -0.000000000000607
Root 7 : 19.100316209418380 Change is -0.009194927732428
Root 8 : 20.273179634338580 Change is -0.000003801386979
Root 9 : 20.273179634351460 Change is -0.000003801387037
Root 10 : 22.604862356352500 Change is -0.004861368688940
Iteration 5 Dimension 38 NMult 32 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.014844890225892
Root 6 not converged, maximum delta is 0.014844890225894
Root 7 not converged, maximum delta is 0.003041595292767
Root 8 not converged, maximum delta is 0.036314454485170
Root 9 not converged, maximum delta is 0.036314454485172
Root 10 not converged, maximum delta is 0.002007178199943
Excitation Energies [eV] at current iteration:
Root 1 : 11.090563529828570 Change is -0.000052827025976
Root 2 : 12.912998853306380 Change is -0.000157576927826
Root 3 : 13.293885881470440 Change is 0.000000000000062
Root 4 : 15.145712937750100 Change is -0.000000000000202
Root 5 : 17.489436662248020 Change is -0.000033351392739
Root 6 : 17.489436662259610 Change is -0.000033351392567
Root 7 : 19.097643638708400 Change is -0.002672570709988
Root 8 : 20.273179089964060 Change is -0.000000544374516
Root 9 : 20.273179089976810 Change is -0.000000544374652
Root 10 : 22.603123702664240 Change is -0.001738653688263
Iteration 6 Dimension 44 NMult 38 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.063076483532489
Root 6 not converged, maximum delta is 0.063076483532487
Root 7 not converged, maximum delta is 0.001070228379547
Root 8 not converged, maximum delta is 0.277628670889929
Root 9 not converged, maximum delta is 0.277628670889928
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 11.090560859722140 Change is -0.000002670106430
Root 2 : 12.912984508124690 Change is -0.000014345181686
Root 3 : 13.293885881470360 Change is -0.000000000000080
Root 4 : 15.145712937750000 Change is -0.000000000000103
Root 5 : 17.489431941834950 Change is -0.000004720413072
Root 6 : 17.489431941845400 Change is -0.000004720414211
Root 7 : 19.096958713065380 Change is -0.000684925643015
Root 8 : 20.273179072363600 Change is -0.000000017600458
Root 9 : 20.273179072372060 Change is -0.000000017604757
Root 10 : 22.602911917512850 Change is -0.000211785151397
Iteration 7 Dimension 49 NMult 44 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
DSYEVD-2 returned Info= 99 IAlg= 4 N= 49 NDim= 49 NE2= 620077 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.196671441434334
Root 6 not converged, maximum delta is 0.196671441434336
Root 7 has converged.
Root 8 not converged, maximum delta is 0.278490367391650
Root 9 not converged, maximum delta is 0.278490367391647
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 11.090556968587700 Change is -0.000003891134445
Root 2 : 12.912984508121950 Change is -0.000000000002745
Root 3 : 13.293885881470050 Change is -0.000000000000302
Root 4 : 15.145712937750300 Change is 0.000000000000302
Root 5 : 17.489431912929930 Change is -0.000000028905016
Root 6 : 17.489431912942630 Change is -0.000000028902766
Root 7 : 19.096877642572070 Change is -0.000081070493312
Root 8 : 20.273179068954050 Change is -0.000000003409550
Root 9 : 20.273179068967070 Change is -0.000000003404982
Root 10 : 22.602911917514320 Change is 0.000000000001480
Iteration 8 Dimension 51 NMult 49 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
DSYEVD-2 returned Info= 103 IAlg= 4 N= 51 NDim= 51 NE2= 595761 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.013830293886707
Root 9 not converged, maximum delta is 0.013830293886707
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 11.090556968587610 Change is -0.000000000000089
Root 2 : 12.912984508121950 Change is 0.000000000000002
Root 3 : 13.293885881470440 Change is 0.000000000000391
Root 4 : 15.145712937750320 Change is 0.000000000000015
Root 5 : 17.489431906781480 Change is -0.000000006148455
Root 6 : 17.489431906794660 Change is -0.000000006147975
Root 7 : 19.096877642572080 Change is 0.000000000000012
Root 8 : 20.273179068954060 Change is 0.000000000000003
Root 9 : 20.273179068966880 Change is -0.000000000000193
Root 10 : 22.602911917514300 Change is -0.000000000000024
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.004 Y2= 0.004 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 3.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.67D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.005 Y2= 0.005 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.0401 1.0819 0.3423
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.0833 0.2481 0.0000 1.2350 0.6134
9 -0.2481 1.0833 0.0000 1.2350 0.6134
10 0.0000 0.0000 0.7072 0.5002 0.2770
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.4926 0.2426 0.3408
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7321 -0.1677 0.0000 0.5641 0.5048
9 0.1677 -0.7321 0.0000 0.5641 0.5048
10 0.0000 0.0000 -0.5879 0.3457 0.2774
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.1030 -0.4496 0.0000
9 0.4496 0.1030 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6050 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6891 -0.6891 -0.6063 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.4496 -0.1030
9 0.0000 0.0000 0.0000 0.0000 0.1030 -0.4496
10 0.0000 0.0000 -0.7222 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 -78.8811 78.8811 0.0000 0.0000
9 78.8811 -78.8811 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5123 0.5123 0.3415
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7931 -0.0416 0.0000 0.8347 0.5565
9 -0.0416 -0.7931 0.0000 0.8347 0.5565
10 0.0000 0.0000 -0.4158 0.4158 0.2772
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 11.0906 eV 111.79 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.70044
1A -> 6A 0.10485
1B -> 2B 0.70044
1B -> 6B -0.10485
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.755290379990
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 12.9130 eV 96.02 nm f=0.3423 <S**2>=0.000
1A -> 2A 0.69948
1A -> 6A 0.10720
1B -> 2B 0.69948
1B -> 6B 0.10720
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.2939 eV 93.26 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70651
1B -> 3B -0.70651
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.1457 eV 81.86 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70510
1B -> 3B 0.70510
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 17.4894 eV 70.89 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.61690
1A -> 5A -0.34585
1B -> 4B 0.61694
1B -> 5B 0.34577
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 17.4894 eV 70.89 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.34585
1A -> 5A -0.61690
1B -> 4B -0.34577
1B -> 5B 0.61694
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 19.0969 eV 64.92 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.10363
1A -> 6A 0.69899
1B -> 2B -0.10363
1B -> 6B -0.69899
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 20.2732 eV 61.16 nm f=0.6134 <S**2>=0.000
1A -> 4A 0.62807
1A -> 5A 0.32467
1B -> 4B 0.62811
1B -> 5B 0.32459
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 20.2732 eV 61.16 nm f=0.6134 <S**2>=0.000
1A -> 4A -0.32467
1A -> 5A 0.62807
1B -> 4B -0.32459
1B -> 5B 0.62811
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 22.6029 eV 54.85 nm f=0.2770 <S**2>=0.000
1A -> 2A 0.10757
1A -> 6A -0.69798
1B -> 2B 0.10757
1B -> 6B -0.69798
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 4 1.322808
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.700000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.700000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 2046.7555114 2046.7555114
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.7559674408 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
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(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= 70 RedAO= T EigKep= 2.27D-05 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 13:59:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 13:59:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.19105777159445
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071947.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.16825053161410
DIIS: error= 7.25D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16825053161410 IErMin= 1 ErrMin= 7.25D-03
ErrMax= 7.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-03 BMatP= 2.59D-03
IDIUse=3 WtCom= 9.27D-01 WtEn= 7.25D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.730 Goal= None Shift= 0.000
Gap= 2.730 Goal= None Shift= 0.000
GapD= 2.730 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.59D-04 MaxDP=2.51D-03 OVMax= 1.75D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16862380496957 Delta-E= -0.000373273355 Rises=F Damp=F
DIIS: error= 2.11D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16862380496957 IErMin= 2 ErrMin= 2.11D-03
ErrMax= 2.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-04 BMatP= 2.59D-03
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.11D-02
Coeff-Com: 0.142D+00 0.858D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.139D+00 0.861D+00
Gap= 0.429 Goal= None Shift= 0.000
Gap= 0.429 Goal= None Shift= 0.000
RMSDP=6.00D-05 MaxDP=7.85D-04 DE=-3.73D-04 OVMax= 6.31D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.16867250398239 Delta-E= -0.000048699013 Rises=F Damp=F
DIIS: error= 4.00D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16867250398239 IErMin= 3 ErrMin= 4.00D-04
ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-06 BMatP= 1.26D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03
Coeff-Com: -0.905D-02 0.146D+00 0.863D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.902D-02 0.145D+00 0.864D+00
Gap= 0.427 Goal= None Shift= 0.000
Gap= 0.427 Goal= None Shift= 0.000
RMSDP=1.00D-05 MaxDP=1.33D-04 DE=-4.87D-05 OVMax= 1.06D-03
Cycle 4 Pass 0 IDiag 1:
E= -1.16867452032720 Delta-E= -0.000002016345 Rises=F Damp=F
DIIS: error= 3.14D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.16867452032720 IErMin= 4 ErrMin= 3.14D-06
ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-10 BMatP= 5.19D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.311D-03-0.652D-02-0.292D-01 0.104D+01
Coeff: 0.311D-03-0.652D-02-0.292D-01 0.104D+01
Gap= 0.427 Goal= None Shift= 0.000
Gap= 0.427 Goal= None Shift= 0.000
RMSDP=6.68D-08 MaxDP=1.01D-06 DE=-2.02D-06 OVMax= 7.78D-06
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 5 Pass 1 IDiag 1:
E= -1.16867313299419 Delta-E= 0.000001387333 Rises=F Damp=F
DIIS: error= 2.83D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16867313299419 IErMin= 1 ErrMin= 2.83D-05
ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 1.72D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.427 Goal= None Shift= 0.000
Gap= 0.427 Goal= None Shift= 0.000
RMSDP=6.68D-08 MaxDP=1.01D-06 DE= 1.39D-06 OVMax= 4.98D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.16867313344618 Delta-E= -0.000000000452 Rises=F Damp=F
DIIS: error= 6.28D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16867313344618 IErMin= 2 ErrMin= 6.28D-07
ErrMax= 6.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-11 BMatP= 1.72D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.232D-01 0.102D+01
Coeff: -0.232D-01 0.102D+01
Gap= 0.427 Goal= None Shift= 0.000
Gap= 0.427 Goal= None Shift= 0.000
RMSDP=1.90D-08 MaxDP=2.03D-07 DE=-4.52D-10 OVMax= 1.52D-06
Cycle 7 Pass 1 IDiag 1:
E= -1.16867313344825 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.77D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16867313344825 IErMin= 3 ErrMin= 1.77D-07
ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-13 BMatP= 1.58D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.684D-02 0.270D+00 0.737D+00
Coeff: -0.684D-02 0.270D+00 0.737D+00
Gap= 0.427 Goal= None Shift= 0.000
Gap= 0.427 Goal= None Shift= 0.000
RMSDP=4.42D-09 MaxDP=5.94D-08 DE=-2.06D-12 OVMax= 4.63D-07
SCF Done: E(UB-LYP) = -1.16867313345 A.U. after 7 cycles
NFock= 7 Conv=0.44D-08 -V/T= 1.9829
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.189046450276D+00 PE=-3.747295883125D+00 EE= 6.336088585575D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 13:59:06 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.96467781D+02
**** Warning!!: The largest beta MO coefficient is 0.96467781D+02
Leave Link 801 at Wed Jan 20 13:59:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 10.456800638257420
Root 2 : 12.572243702605410
Root 3 : 13.082938309165530
Root 4 : 14.946755545371270
Root 5 : 17.119365702240850
Root 6 : 17.119365702246030
Root 7 : 18.599125005675380
Root 8 : 19.920164027675170
Root 9 : 19.920164027684110
Root 10 : 22.643361802512500
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001501837681032
Root 2 not converged, maximum delta is 0.006967117933066
Root 3 not converged, maximum delta is 0.002110446216435
Root 4 not converged, maximum delta is 0.001173713352674
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.018723076682764
Root 8 not converged, maximum delta is 0.007020610855889
Root 9 not converged, maximum delta is 0.007020610855887
Root 10 not converged, maximum delta is 0.022048183287228
Excitation Energies [eV] at current iteration:
Root 1 : 10.454403178090510 Change is -0.002397460166913
Root 2 : 12.549180132980170 Change is -0.023063569625239
Root 3 : 13.071581867734570 Change is -0.011356441430955
Root 4 : 14.935471351160540 Change is -0.011284194210726
Root 5 : 17.119258574516710 Change is -0.000107127724140
Root 6 : 17.119258574521900 Change is -0.000107127724125
Root 7 : 18.450569732344030 Change is -0.148555273331348
Root 8 : 19.920042936928980 Change is -0.000121090746187
Root 9 : 19.920042936938080 Change is -0.000121090746036
Root 10 : 22.280655897509370 Change is -0.362705905003139
Iteration 3 Dimension 28 NMult 20 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001169836698032
Root 2 not converged, maximum delta is 0.005012681325114
Root 3 not converged, maximum delta is 0.001842522544970
Root 4 not converged, maximum delta is 0.001335962485202
Root 5 not converged, maximum delta is 0.337900380589751
Root 6 not converged, maximum delta is 0.337900380589743
Root 7 not converged, maximum delta is 0.011672797293572
Root 8 not converged, maximum delta is 0.018965299485073
Root 9 not converged, maximum delta is 0.018965299485064
Root 10 not converged, maximum delta is 0.035823081779691
Excitation Energies [eV] at current iteration:
Root 1 : 10.453572913073080 Change is -0.000830265017425
Root 2 : 12.535560174489070 Change is -0.013619958491098
Root 3 : 13.065738788024920 Change is -0.005843079709659
Root 4 : 14.929898721441750 Change is -0.005572629718795
Root 5 : 17.119258574332950 Change is -0.000000000183760
Root 6 : 17.119258574335580 Change is -0.000000000186325
Root 7 : 18.391338079042300 Change is -0.059231653301722
Root 8 : 19.920023560449040 Change is -0.000019376479937
Root 9 : 19.920023560458180 Change is -0.000019376479894
Root 10 : 22.004307306961290 Change is -0.276348590548073
Iteration 4 Dimension 38 NMult 28 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002538058236659
Root 3 not converged, maximum delta is 0.001955275056239
Root 4 not converged, maximum delta is 0.001461813402290
Root 5 not converged, maximum delta is 0.217352044232019
Root 6 not converged, maximum delta is 0.217352044232016
Root 7 not converged, maximum delta is 0.006543213106383
Root 8 not converged, maximum delta is 0.001208652367095
Root 9 not converged, maximum delta is 0.001208652367099
Root 10 not converged, maximum delta is 0.022635008806762
Excitation Energies [eV] at current iteration:
Root 1 : 10.453452229418660 Change is -0.000120683654422
Root 2 : 12.531535200629810 Change is -0.004024973859256
Root 3 : 13.063146316182480 Change is -0.002592471842436
Root 4 : 14.927717793230900 Change is -0.002180928210847
Root 5 : 17.119226705831450 Change is -0.000031868501494
Root 6 : 17.119226705836240 Change is -0.000031868499340
Root 7 : 18.368249735499620 Change is -0.023088343542686
Root 8 : 19.920020980756740 Change is -0.000002579692305
Root 9 : 19.920020980765760 Change is -0.000002579692420
Root 10 : 21.908286287701110 Change is -0.096021019260186
Iteration 5 Dimension 47 NMult 38 NNew 9
CISAX will form 9 AO SS matrices at one time.
NMat= 9 NSing= 9 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.002222550406872
Root 4 not converged, maximum delta is 0.001885435647897
Root 5 not converged, maximum delta is 0.314277923996561
Root 6 not converged, maximum delta is 0.314277923996543
Root 7 not converged, maximum delta is 0.003564677495027
Root 8 not converged, maximum delta is 0.005386178715932
Root 9 not converged, maximum delta is 0.005386178715923
Root 10 not converged, maximum delta is 0.003122859470481
Excitation Energies [eV] at current iteration:
Root 1 : 10.453426214868730 Change is -0.000026014549924
Root 2 : 12.531225675842010 Change is -0.000309524787802
Root 3 : 13.061821108116770 Change is -0.001325208065714
Root 4 : 14.926991486283510 Change is -0.000726306947386
Root 5 : 17.119222468818810 Change is -0.000004237012640
Root 6 : 17.119222468820150 Change is -0.000004237016087
Root 7 : 18.362527544608970 Change is -0.005722190890646
Root 8 : 19.920020765832010 Change is -0.000000214924725
Root 9 : 19.920020765841490 Change is -0.000000214924278
Root 10 : 21.901252906022700 Change is -0.007033381678405
Iteration 6 Dimension 55 NMult 47 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001522620369951
Root 4 not converged, maximum delta is 0.001417533447868
New state 5 was old state 6
Root 5 not converged, maximum delta is 0.285758595022065
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.285758595022043
Root 7 not converged, maximum delta is 0.001153517638672
Root 8 not converged, maximum delta is 0.002644213979980
Root 9 not converged, maximum delta is 0.002644213979944
Root 10 not converged, maximum delta is 0.002272960399736
Excitation Energies [eV] at current iteration:
Root 1 : 10.453412120389530 Change is -0.000014094479206
Root 2 : 12.531171831843950 Change is -0.000053843998065
Root 3 : 13.061337483821660 Change is -0.000483624295106
Root 4 : 14.926730549177800 Change is -0.000260937105719
Root 5 : 17.119222213323030 Change is -0.000000255497125
Root 6 : 17.119222213325730 Change is -0.000000255493076
Root 7 : 18.361525543150830 Change is -0.001002001458142
Root 8 : 19.920020753184050 Change is -0.000000012647959
Root 9 : 19.920020753192540 Change is -0.000000012648944
Root 10 : 21.900063261032620 Change is -0.001189644990077
Iteration 7 Dimension 63 NMult 55 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.053730982739148
Root 6 not converged, maximum delta is 0.053730982739174
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001070603277764
Excitation Energies [eV] at current iteration:
Root 1 : 10.453409566894830 Change is -0.000002553494700
Root 2 : 12.531164722139320 Change is -0.000007109704623
Root 3 : 13.061265767299480 Change is -0.000071716522177
Root 4 : 14.926681852325140 Change is -0.000048696852660
Root 5 : 17.119222205676760 Change is -0.000000007646266
Root 6 : 17.119222205680280 Change is -0.000000007645456
Root 7 : 18.361399553188030 Change is -0.000125989962799
Root 8 : 19.920020751197720 Change is -0.000000001986333
Root 9 : 19.920020751206600 Change is -0.000000001985937
Root 10 : 21.899885604603690 Change is -0.000177656428931
Iteration 8 Dimension 66 NMult 63 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.184527183698473
Root 6 not converged, maximum delta is 0.184527183698475
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 10.453409566894980 Change is 0.000000000000150
Root 2 : 12.531160247006390 Change is -0.000004475132936
Root 3 : 13.061265767299430 Change is -0.000000000000050
Root 4 : 14.926681852324700 Change is -0.000000000000435
Root 5 : 17.119222204426670 Change is -0.000000001250095
Root 6 : 17.119222204427830 Change is -0.000000001252451
Root 7 : 18.361399553188030 Change is -0.000000000000003
Root 8 : 19.920020751197060 Change is -0.000000000000665
Root 9 : 19.920020751206690 Change is 0.000000000000085
Root 10 : 21.899839518986420 Change is -0.000046085617273
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.006 Y2= 0.006 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.006 Y2= 0.006 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.0893 1.1866 0.3643
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.1026 0.2584 0.0000 1.2824 0.6258
9 -0.2584 1.1026 0.0000 1.2824 0.6258
10 0.0000 0.0000 0.7021 0.4929 0.2645
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5005 0.2505 0.3627
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7284 -0.1707 0.0000 0.5597 0.5098
9 0.1707 -0.7284 0.0000 0.5597 0.5098
10 0.0000 0.0000 -0.5657 0.3201 0.2651
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.1129 -0.4818 0.0000
9 0.4818 0.1129 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6621 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7025 -0.7025 -0.6242 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.4818 -0.1129
9 0.0000 0.0000 0.0000 0.0000 0.1129 -0.4818
10 0.0000 0.0000 -0.7484 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 -88.0206 88.0206 0.0000 0.0000
9 88.0206 -88.0206 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5452 0.5452 0.3635
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8031 -0.0441 0.0000 0.8472 0.5648
9 -0.0441 -0.8031 0.0000 0.8472 0.5648
10 0.0000 0.0000 -0.3972 0.3972 0.2648
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 10.4534 eV 118.61 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69964
1A -> 6A 0.11257
1B -> 2B 0.69964
1B -> 6B -0.11257
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.784517383763
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 12.5312 eV 98.94 nm f=0.3643 <S**2>=0.000
1A -> 2A 0.69776
1A -> 6A 0.11913
1B -> 2B 0.69776
1B -> 6B 0.11913
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.0613 eV 94.93 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70661
1B -> 3B -0.70661
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.9267 eV 83.06 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70532
1B -> 3B 0.70532
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 17.1192 eV 72.42 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.68275
1A -> 5A -0.18466
1B -> 4B 0.68277
1B -> 5B 0.18460
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 17.1192 eV 72.42 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.18466
1A -> 5A 0.68275
1B -> 4B 0.18460
1B -> 5B -0.68277
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 18.3614 eV 67.52 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.11095
1A -> 6A 0.69797
1B -> 2B -0.11095
1B -> 6B -0.69797
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.9200 eV 62.24 nm f=0.6258 <S**2>=0.000
1A -> 4A 0.45701
1A -> 5A 0.53952
1B -> 4B 0.45706
1B -> 5B 0.53948
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.9200 eV 62.24 nm f=0.6258 <S**2>=0.000
1A -> 4A 0.53952
1A -> 5A -0.45701
1B -> 4B 0.53948
1B -> 5B -0.45706
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 21.8998 eV 56.61 nm f=0.2645 <S**2>=0.000
1A -> 2A 0.11990
1A -> 6A -0.69620
1B -> 2B 0.11990
1B -> 6B -0.69620
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 13:59:18 2021, MaxMem= 33554432 cpu: 11.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 5 1.417295
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.750000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.750000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 1782.9514677 1782.9514677
Leave Link 202 at Wed Jan 20 13:59:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.7055696115 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 13:59:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 3.24D-05 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 13:59:18 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 13:59:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 13:59:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.18876175709692
Leave Link 401 at Wed Jan 20 13:59:18 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071947.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.16978398898061
DIIS: error= 6.50D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16978398898061 IErMin= 1 ErrMin= 6.50D-03
ErrMax= 6.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-03 BMatP= 2.08D-03
IDIUse=3 WtCom= 9.35D-01 WtEn= 6.50D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.510 Goal= None Shift= 0.000
Gap= 2.510 Goal= None Shift= 0.000
GapD= 2.510 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.53D-04 MaxDP=2.38D-03 OVMax= 1.65D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.17010509459286 Delta-E= -0.000321105612 Rises=F Damp=F
DIIS: error= 1.85D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17010509459286 IErMin= 2 ErrMin= 1.85D-03
ErrMax= 1.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 2.08D-03
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.85D-02
Coeff-Com: 0.142D+00 0.858D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.139D+00 0.861D+00
Gap= 0.410 Goal= None Shift= 0.000
Gap= 0.410 Goal= None Shift= 0.000
RMSDP=5.72D-05 MaxDP=7.85D-04 DE=-3.21D-04 OVMax= 5.81D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.17014565577139 Delta-E= -0.000040561179 Rises=F Damp=F
DIIS: error= 3.41D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.17014565577139 IErMin= 3 ErrMin= 3.41D-04
ErrMax= 3.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-06 BMatP= 1.01D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.41D-03
Coeff-Com: -0.901D-02 0.141D+00 0.868D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.898D-02 0.141D+00 0.868D+00
Gap= 0.409 Goal= None Shift= 0.000
Gap= 0.409 Goal= None Shift= 0.000
RMSDP=9.34D-06 MaxDP=1.26D-04 DE=-4.06D-05 OVMax= 9.45D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.17014521652725 Delta-E= 0.000000439244 Rises=F Damp=F
DIIS: error= 1.13D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17014521652725 IErMin= 1 ErrMin= 1.13D-05
ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 3.36D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.409 Goal= None Shift= 0.000
Gap= 0.409 Goal= None Shift= 0.000
RMSDP=9.34D-06 MaxDP=1.26D-04 DE= 4.39D-07 OVMax= 6.56D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.17014521668333 Delta-E= -0.000000000156 Rises=F Damp=F
DIIS: error= 5.38D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17014521668333 IErMin= 2 ErrMin= 5.38D-07
ErrMax= 5.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 3.36D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.184D-01 0.102D+01
Coeff: -0.184D-01 0.102D+01
Gap= 0.409 Goal= None Shift= 0.000
Gap= 0.409 Goal= None Shift= 0.000
RMSDP=2.37D-08 MaxDP=3.31D-07 DE=-1.56D-10 OVMax= 2.06D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.17014521668658 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 2.23D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.17014521668658 IErMin= 3 ErrMin= 2.23D-07
ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 1.22D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.679D-02 0.275D+00 0.732D+00
Coeff: -0.679D-02 0.275D+00 0.732D+00
Gap= 0.409 Goal= None Shift= 0.000
Gap= 0.409 Goal= None Shift= 0.000
RMSDP=5.90D-09 MaxDP=8.02D-08 DE=-3.25D-12 OVMax= 6.03D-07
SCF Done: E(UB-LYP) = -1.17014521669 A.U. after 6 cycles
NFock= 6 Conv=0.59D-08 -V/T= 2.0272
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.139211394874D+00 PE=-3.630174234697D+00 EE= 6.152480116826D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 13:59:20 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.89913556D+02
**** Warning!!: The largest beta MO coefficient is 0.89913556D+02
Leave Link 801 at Wed Jan 20 13:59:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 9.816330805148654
Root 2 : 12.209663289861470
Root 3 : 12.861176993360230
Root 4 : 14.737345690273130
Root 5 : 16.778828235268950
Root 6 : 16.778828235276640
Root 7 : 17.914100873012000
Root 8 : 19.590690588066420
Root 9 : 19.590690588079030
Root 10 : 22.019435275376910
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.007567701571934
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.013144690436910
Root 8 not converged, maximum delta is 0.002847050892773
Root 9 not converged, maximum delta is 0.002847050892784
Root 10 not converged, maximum delta is 0.022384865095415
Excitation Energies [eV] at current iteration:
Root 1 : 9.813853987398852 Change is -0.002476817749802
Root 2 : 12.185080251106390 Change is -0.024583038755082
Root 3 : 12.856905127332380 Change is -0.004271866027848
Root 4 : 14.730127908715400 Change is -0.007217781557733
Root 5 : 16.778686498471780 Change is -0.000141736797173
Root 6 : 16.778686498479470 Change is -0.000141736797164
Root 7 : 17.781935270359770 Change is -0.132165602652230
Root 8 : 19.590574148262740 Change is -0.000116439803682
Root 9 : 19.590574148275220 Change is -0.000116439803806
Root 10 : 21.640734934140610 Change is -0.378700341236292
Iteration 3 Dimension 25 NMult 20 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.007259021029706
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001289965688358
Root 6 not converged, maximum delta is 0.001289965688348
Root 7 not converged, maximum delta is 0.012109865868959
Root 8 not converged, maximum delta is 0.002546321574072
Root 9 not converged, maximum delta is 0.002546321574058
Root 10 not converged, maximum delta is 0.054448342207402
Excitation Energies [eV] at current iteration:
Root 1 : 9.813843896381513 Change is -0.000010091017340
Root 2 : 12.166393905918460 Change is -0.018686345187931
Root 3 : 12.856905127332380 Change is 0.000000000000000
Root 4 : 14.730127908715500 Change is 0.000000000000100
Root 5 : 16.778686313619990 Change is -0.000000184851790
Root 6 : 16.778686313627630 Change is -0.000000184851838
Root 7 : 17.714390654378480 Change is -0.067544615981289
Root 8 : 19.590555687180750 Change is -0.000018461081987
Root 9 : 19.590555687193280 Change is -0.000018461081938
Root 10 : 21.243207698581270 Change is -0.397527235559349
Iteration 4 Dimension 32 NMult 25 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.050229974166425
Root 6 not converged, maximum delta is 0.050229974166431
Root 7 not converged, maximum delta is 0.006049971817368
Root 8 not converged, maximum delta is 0.401548697033233
Root 9 not converged, maximum delta is 0.401548697033215
Root 10 not converged, maximum delta is 0.004157930840114
Excitation Energies [eV] at current iteration:
Root 1 : 9.813822119738143 Change is -0.000021776643370
Root 2 : 12.165600470034470 Change is -0.000793435883984
Root 3 : 12.856905127332340 Change is -0.000000000000038
Root 4 : 14.730127908716280 Change is 0.000000000000782
Root 5 : 16.778651553416860 Change is -0.000034760203132
Root 6 : 16.778651553424430 Change is -0.000034760203202
Root 7 : 17.693974475425260 Change is -0.020416178953223
Root 8 : 19.590552888101500 Change is -0.000002799079254
Root 9 : 19.590552888103880 Change is -0.000002799089402
Root 10 : 21.225355256398990 Change is -0.017852442182276
Iteration 5 Dimension 38 NMult 32 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.105372320847771
Root 6 not converged, maximum delta is 0.105372320847769
Root 7 not converged, maximum delta is 0.004300440747908
Root 8 not converged, maximum delta is 0.062759294741640
Root 9 not converged, maximum delta is 0.062759294741646
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 9.813797512090746 Change is -0.000024607647398
Root 2 : 12.165565584521220 Change is -0.000034885513251
Root 3 : 12.856905127332380 Change is 0.000000000000044
Root 4 : 14.730127908714440 Change is -0.000000000001843
Root 5 : 16.778645355975120 Change is -0.000006197441736
Root 6 : 16.778645355982720 Change is -0.000006197441714
Root 7 : 17.685963011182880 Change is -0.008011464242372
Root 8 : 19.590552758212040 Change is -0.000000129889457
Root 9 : 19.590552758217230 Change is -0.000000129886648
Root 10 : 21.223785935751560 Change is -0.001569320647431
Iteration 6 Dimension 43 NMult 38 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.323624565085256
Root 6 not converged, maximum delta is 0.323624565085457
Root 7 not converged, maximum delta is 0.001434545532813
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 9.813786503066559 Change is -0.000011009024186
Root 2 : 12.165565584521320 Change is 0.000000000000095
Root 3 : 12.856905127332360 Change is -0.000000000000020
Root 4 : 14.730127908716120 Change is 0.000000000001680
Root 5 : 16.778644886207510 Change is -0.000000469767609
Root 6 : 16.778644886209910 Change is -0.000000469772812
Root 7 : 17.684369410905550 Change is -0.001593600277335
Root 8 : 19.590552745696830 Change is -0.000000012515213
Root 9 : 19.590552745703950 Change is -0.000000012513283
Root 10 : 21.223785935751930 Change is 0.000000000000375
Iteration 7 Dimension 46 NMult 43 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.262179131715698
Root 6 not converged, maximum delta is 0.262179131715904
Root 7 has converged.
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.375294417031423
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.375294417031629
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 9.813778555177707 Change is -0.000007947888852
Root 2 : 12.165565584521320 Change is 0.000000000000006
Root 3 : 12.856905127332380 Change is 0.000000000000014
Root 4 : 14.730127908715530 Change is -0.000000000000589
Root 5 : 16.778644883089730 Change is -0.000000003117787
Root 6 : 16.778644883097430 Change is -0.000000003112476
Root 7 : 17.684107902330640 Change is -0.000261508574914
Root 8 : 19.590552745680240 Change is -0.000000000023712
Root 9 : 19.590552745689100 Change is -0.000000000007728
Root 10 : 21.223785935751830 Change is -0.000000000000097
Iteration 8 Dimension 50 NMult 46 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.321537731319224
Root 6 not converged, maximum delta is 0.321537731319227
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 9.813778555176459 Change is -0.000000000001248
Root 2 : 12.165565584521280 Change is -0.000000000000041
Root 3 : 12.856905127331960 Change is -0.000000000000415
Root 4 : 14.730127908714750 Change is -0.000000000000776
Root 5 : 16.778644883056650 Change is -0.000000000033078
Root 6 : 16.778644883059880 Change is -0.000000000037552
Root 7 : 17.684107902331810 Change is 0.000000000001169
Root 8 : 19.590552743864890 Change is -0.000000001815349
Root 9 : 19.590552743873870 Change is -0.000000001815234
Root 10 : 21.223785935751980 Change is 0.000000000000139
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.007 Y2= 0.007 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.004 Y2= 0.004 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.007 Y2= 0.007 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.1389 1.2970 0.3866
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.9575 0.6412 0.0000 1.3279 0.6374
9 -0.6412 0.9575 0.0000 1.3279 0.6374
10 0.0000 0.0000 0.6927 0.4798 0.2495
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5080 0.2580 0.3848
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.6190 -0.4145 0.0000 0.5549 0.5138
9 0.4145 -0.6190 0.0000 0.5549 0.5138
10 0.0000 0.0000 -0.5412 0.2929 0.2504
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.2937 -0.4386 0.0000
9 0.4386 0.2937 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7199 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7199 -0.7199 -0.6311 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.4386 -0.2937
9 0.0000 0.0000 0.0000 0.0000 0.2937 -0.4386
10 0.0000 0.0000 -0.7671 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 -198.8799 198.8799 0.0000 0.0000
9 198.8799 -198.8799 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5785 0.5785 0.3857
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.5927 -0.2657 0.0000 0.8584 0.5723
9 -0.2657 -0.5927 0.0000 0.8584 0.5723
10 0.0000 0.0000 -0.3749 0.3749 0.2499
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 9.8138 eV 126.34 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69910
1A -> 6A 0.11927
1B -> 2B 0.69910
1B -> 6B -0.11927
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.809495475185
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 12.1656 eV 101.91 nm f=0.3866 <S**2>=0.000
1A -> 2A 0.69586
1A -> 6A 0.13124
1B -> 2B 0.69586
1B -> 6B 0.13124
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.8569 eV 96.43 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70657
1B -> 3B -0.70657
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.7301 eV 84.17 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70542
1B -> 3B 0.70542
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.7786 eV 73.89 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.53482
1A -> 5A 0.46290
1B -> 4B 0.53513
1B -> 5B -0.46255
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.7786 eV 73.89 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.46290
1A -> 5A -0.53482
1B -> 4B 0.46255
1B -> 5B 0.53513
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 17.6841 eV 70.11 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.11706
1A -> 6A 0.69710
1B -> 2B -0.11706
1B -> 6B -0.69710
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.5906 eV 63.29 nm f=0.6374 <S**2>=0.000
1A -> 4A 0.11556
1A -> 5A 0.69760
1B -> 4B 0.11509
1B -> 5B 0.69768
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.5906 eV 63.29 nm f=0.6374 <S**2>=0.000
1A -> 4A 0.69760
1A -> 5A -0.11556
1B -> 4B 0.69768
1B -> 5B -0.11509
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 21.2238 eV 58.42 nm f=0.2495 <S**2>=0.000
1A -> 2A 0.13252
1A -> 6A -0.69416
1B -> 2B 0.13252
1B -> 6B -0.69416
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 6 1.511781
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.800000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.800000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 1567.0471884 1567.0471884
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.6614715107 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
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(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= 70 RedAO= T EigKep= 4.57D-05 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 13:59:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 13:59:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.18395429093601
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071947.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.16815836856372
DIIS: error= 5.85D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16815836856372 IErMin= 1 ErrMin= 5.85D-03
ErrMax= 5.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-03 BMatP= 1.67D-03
IDIUse=3 WtCom= 9.42D-01 WtEn= 5.85D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.334 Goal= None Shift= 0.000
Gap= 2.334 Goal= None Shift= 0.000
GapD= 2.334 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.48D-04 MaxDP=2.23D-03 OVMax= 1.55D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16843441882835 Delta-E= -0.000276050265 Rises=F Damp=F
DIIS: error= 1.63D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16843441882835 IErMin= 2 ErrMin= 1.63D-03
ErrMax= 1.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-05 BMatP= 1.67D-03
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.63D-02
Coeff-Com: 0.143D+00 0.857D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.140D+00 0.860D+00
Gap= 0.391 Goal= None Shift= 0.000
Gap= 0.391 Goal= None Shift= 0.000
RMSDP=5.45D-05 MaxDP=7.86D-04 DE=-2.76D-04 OVMax= 5.34D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.16846816627110 Delta-E= -0.000033747443 Rises=F Damp=F
DIIS: error= 2.89D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16846816627110 IErMin= 3 ErrMin= 2.89D-04
ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-06 BMatP= 8.03D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03
Coeff-Com: -0.888D-02 0.137D+00 0.872D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.886D-02 0.136D+00 0.873D+00
Gap= 0.391 Goal= None Shift= 0.000
Gap= 0.391 Goal= None Shift= 0.000
RMSDP=8.63D-06 MaxDP=1.22D-04 DE=-3.37D-05 OVMax= 8.42D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.16846797255594 Delta-E= 0.000000193715 Rises=F Damp=F
DIIS: error= 4.08D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16846797255594 IErMin= 1 ErrMin= 4.08D-06
ErrMax= 4.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-10 BMatP= 8.32D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.391 Goal= None Shift= 0.000
Gap= 0.391 Goal= None Shift= 0.000
RMSDP=8.63D-06 MaxDP=1.22D-04 DE= 1.94D-07 OVMax= 5.46D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16846797262650 Delta-E= -0.000000000071 Rises=F Damp=F
DIIS: error= 4.46D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16846797262650 IErMin= 2 ErrMin= 4.46D-07
ErrMax= 4.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-12 BMatP= 8.32D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.624D-02 0.101D+01
Coeff: -0.624D-02 0.101D+01
Gap= 0.391 Goal= None Shift= 0.000
Gap= 0.391 Goal= None Shift= 0.000
RMSDP=1.81D-08 MaxDP=2.58D-07 DE=-7.06D-11 OVMax= 1.74D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.16846797262886 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.72D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16846797262886 IErMin= 3 ErrMin= 1.72D-07
ErrMax= 1.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.48D-13 BMatP= 7.58D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.730D-02 0.262D+00 0.745D+00
Coeff: -0.730D-02 0.262D+00 0.745D+00
Gap= 0.391 Goal= None Shift= 0.000
Gap= 0.391 Goal= None Shift= 0.000
RMSDP=4.98D-09 MaxDP=7.10D-08 DE=-2.36D-12 OVMax= 4.90D-07
SCF Done: E(UB-LYP) = -1.16846797263 A.U. after 6 cycles
NFock= 6 Conv=0.50D-08 -V/T= 2.0671
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.095034624725D+00 PE=-3.522800565216D+00 EE= 5.978264571244D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.81781325D+02
**** Warning!!: The largest beta MO coefficient is 0.81781325D+02
Leave Link 801 at Wed Jan 20 13:59:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 9.176913704063409
Root 2 : 11.845255848816980
Root 3 : 12.676477776141170
Root 4 : 14.555978044954870
Root 5 : 16.465914744737160
Root 6 : 16.465914744743820
Root 7 : 17.238588317005220
Root 8 : 19.283382952408500
Root 9 : 19.283382952421560
Root 10 : 21.122083915407840
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 not converged, maximum delta is 0.002686119135987
Root 2 not converged, maximum delta is 0.006404136949044
Root 3 not converged, maximum delta is 0.002253174520594
Root 4 not converged, maximum delta is 0.001721985259035
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.013405687889730
Root 8 not converged, maximum delta is 0.003971360325901
Root 9 not converged, maximum delta is 0.003971360325908
Root 10 not converged, maximum delta is 0.022401964888253
Excitation Energies [eV] at current iteration:
Root 1 : 9.172935942689415 Change is -0.003977761373993
Root 2 : 11.825542809897340 Change is -0.019713038919641
Root 3 : 12.669565847469500 Change is -0.006911928671673
Root 4 : 14.547446961133060 Change is -0.008531083821807
Root 5 : 16.465784241894260 Change is -0.000130502842899
Root 6 : 16.465784241900940 Change is -0.000130502842881
Root 7 : 17.133406877561440 Change is -0.105181439443782
Root 8 : 19.283190048180750 Change is -0.000192904227746
Root 9 : 19.283190048194040 Change is -0.000192904227528
Root 10 : 20.807219182395260 Change is -0.314864733012574
Iteration 3 Dimension 28 NMult 20 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003708654190315
Root 3 not converged, maximum delta is 0.001290732836687
Root 4 has converged.
Root 5 not converged, maximum delta is 0.366462813006166
Root 6 not converged, maximum delta is 0.366462813006189
Root 7 not converged, maximum delta is 0.008858072297520
Root 8 not converged, maximum delta is 0.190628751024349
Root 9 not converged, maximum delta is 0.190628751024340
Root 10 not converged, maximum delta is 0.027772655328435
Excitation Energies [eV] at current iteration:
Root 1 : 9.172300284820075 Change is -0.000635657869341
Root 2 : 11.817122816771640 Change is -0.008419993125698
Root 3 : 12.668071658179860 Change is -0.001494189289645
Root 4 : 14.545692733589630 Change is -0.001754227543436
Root 5 : 16.465783886186390 Change is -0.000000355707866
Root 6 : 16.465783886187780 Change is -0.000000355713165
Root 7 : 17.089580825564800 Change is -0.043826051996640
Root 8 : 19.283166125425550 Change is -0.000023922755203
Root 9 : 19.283166125435770 Change is -0.000023922758270
Root 10 : 20.637514363804450 Change is -0.169704818590816
Iteration 4 Dimension 36 NMult 28 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001092987426660
Root 3 has converged.
Root 4 has converged.
New state 5 was old state 6
Root 5 not converged, maximum delta is 0.127939962590823
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.127939962590816
Root 7 not converged, maximum delta is 0.004440911131343
Root 8 not converged, maximum delta is 0.189746287398628
Root 9 not converged, maximum delta is 0.189746287398614
Root 10 not converged, maximum delta is 0.011700751655416
Excitation Energies [eV] at current iteration:
Root 1 : 9.172292956083538 Change is -0.000007328736537
Root 2 : 11.815103512302580 Change is -0.002019304469052
Root 3 : 12.667645517903580 Change is -0.000426140276279
Root 4 : 14.545692733589370 Change is -0.000000000000254
Root 5 : 16.465749686850050 Change is -0.000034199337731
Root 6 : 16.465749686851240 Change is -0.000034199335154
Root 7 : 17.070788223471540 Change is -0.018792602093262
Root 8 : 19.283161893483920 Change is -0.000004231941635
Root 9 : 19.283161893497000 Change is -0.000004231938768
Root 10 : 20.588787366500750 Change is -0.048726997303695
Iteration 5 Dimension 43 NMult 36 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.179237352494274
Root 6 not converged, maximum delta is 0.179237352494274
Root 7 not converged, maximum delta is 0.002012068840880
Root 8 not converged, maximum delta is 0.516092780858194
Root 9 not converged, maximum delta is 0.516092780858168
Root 10 not converged, maximum delta is 0.004190273713002
Excitation Energies [eV] at current iteration:
Root 1 : 9.172234718718398 Change is -0.000058237365139
Root 2 : 11.814743511042980 Change is -0.000360001259606
Root 3 : 12.667645517903550 Change is -0.000000000000026
Root 4 : 14.545692733589570 Change is 0.000000000000196
Root 5 : 16.465743128742070 Change is -0.000006558107982
Root 6 : 16.465743128746450 Change is -0.000006558104795
Root 7 : 17.067336382419160 Change is -0.003451841052379
Root 8 : 19.283161782156140 Change is -0.000000111327783
Root 9 : 19.283161782157260 Change is -0.000000111339734
Root 10 : 20.579858679016380 Change is -0.008928687484378
Iteration 6 Dimension 49 NMult 43 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.058424540571503
Root 6 not converged, maximum delta is 0.058424540571497
Root 7 not converged, maximum delta is 0.001163312328850
Root 8 not converged, maximum delta is 0.213563073580075
Root 9 not converged, maximum delta is 0.213563073580077
Root 10 not converged, maximum delta is 0.003901128658958
Excitation Energies [eV] at current iteration:
Root 1 : 9.172155316805860 Change is -0.000079401912540
Root 2 : 11.814665890150320 Change is -0.000077620892659
Root 3 : 12.667645517903570 Change is 0.000000000000012
Root 4 : 14.545692733589890 Change is 0.000000000000317
Root 5 : 16.465742348761070 Change is -0.000000779980991
Root 6 : 16.465742348764450 Change is -0.000000779981994
Root 7 : 17.066432022084350 Change is -0.000904360334814
Root 8 : 19.283161768232330 Change is -0.000000013923800
Root 9 : 19.283161768240800 Change is -0.000000013916465
Root 10 : 20.578288605072280 Change is -0.001570073944092
Iteration 7 Dimension 55 NMult 49 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.035132711222602
Root 6 not converged, maximum delta is 0.035132711222452
Root 7 has converged.
Root 8 not converged, maximum delta is 0.251700229513518
Root 9 not converged, maximum delta is 0.251700229513545
Root 10 not converged, maximum delta is 0.001416075457779
Excitation Energies [eV] at current iteration:
Root 1 : 9.172135304576884 Change is -0.000020012228976
Root 2 : 11.814649384605770 Change is -0.000016505544554
Root 3 : 12.667645517903560 Change is -0.000000000000006
Root 4 : 14.545692733589920 Change is 0.000000000000030
Root 5 : 16.465742343158130 Change is -0.000000005602947
Root 6 : 16.465742343162090 Change is -0.000000005602355
Root 7 : 17.066294176647500 Change is -0.000137845436842
Root 8 : 19.283161766523770 Change is -0.000000001708563
Root 9 : 19.283161766536760 Change is -0.000000001704041
Root 10 : 20.578021192279840 Change is -0.000267412792445
Iteration 8 Dimension 58 NMult 55 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.101573292329140
Root 6 not converged, maximum delta is 0.101573292328989
Root 7 has converged.
Root 8 not converged, maximum delta is 0.062747089148942
Root 9 not converged, maximum delta is 0.062747089148975
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 9.172135304576910 Change is 0.000000000000027
Root 2 : 11.814644178415720 Change is -0.000005206190044
Root 3 : 12.667645517903560 Change is 0.000000000000000
Root 4 : 14.545692733589120 Change is -0.000000000000804
Root 5 : 16.465742341498170 Change is -0.000000001659960
Root 6 : 16.465742341500540 Change is -0.000000001661559
Root 7 : 17.066294176647540 Change is 0.000000000000036
Root 8 : 19.283161766510860 Change is -0.000000000012909
Root 9 : 19.283161766523330 Change is -0.000000000013426
Root 10 : 20.577966488632970 Change is -0.000054703646863
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.010 Y2= 0.010 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.005 Y2= 0.005 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.008 Y2= 0.008 X2-Y2-1= 2.66D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.1885 1.4126 0.4089
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.1696 0.0597 0.0000 1.3716 0.6480
9 -0.0597 1.1696 0.0000 1.3716 0.6480
10 0.0000 0.0000 0.6794 0.4615 0.2327
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5148 0.2650 0.4069
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7405 -0.0378 0.0000 0.5497 0.5171
9 0.0378 -0.7405 0.0000 0.5497 0.5171
10 0.0000 0.0000 -0.5150 0.2652 0.2338
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0286 -0.5597 0.0000
9 0.5597 0.0286 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7782 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7349 -0.7349 -0.6412 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.5597 -0.0286
9 0.0000 0.0000 0.0000 0.0000 0.0286 -0.5597
10 0.0000 0.0000 -0.7785 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 -23.6374 23.6374 0.0000 0.0000
9 23.6374 -23.6374 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6118 0.6118 0.4079
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8661 -0.0023 0.0000 0.8683 0.5789
9 -0.0023 -0.8661 0.0000 0.8683 0.5789
10 0.0000 0.0000 -0.3498 0.3498 0.2332
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 9.1721 eV 135.17 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69887
1A -> 6A 0.12447
1B -> 2B 0.69887
1B -> 6B -0.12447
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.831398187733
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 11.8146 eV 104.94 nm f=0.4089 <S**2>=0.000
1A -> 2A 0.69385
1A -> 6A 0.14320
1B -> 2B 0.69385
1B -> 6B 0.14320
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.6676 eV 97.87 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70662
1B -> 3B -0.70662
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.5457 eV 85.24 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70550
1B -> 3B 0.70550
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.4657 eV 75.30 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.18930
1A -> 5A 0.68157
1B -> 4B -0.68156
1B -> 5B 0.18935
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.4657 eV 75.30 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.68157
1A -> 5A -0.18930
1B -> 4B 0.18935
1B -> 5B 0.68156
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 17.0663 eV 72.65 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.12168
1A -> 6A 0.69640
1B -> 2B -0.12168
1B -> 6B -0.69640
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.2832 eV 64.30 nm f=0.6480 <S**2>=0.000
1A -> 4A 0.18874
1A -> 5A 0.68150
1B -> 4B 0.68151
1B -> 5B 0.18869
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.2832 eV 64.30 nm f=0.6480 <S**2>=0.000
1A -> 4A 0.68150
1A -> 5A -0.18874
1B -> 4B -0.18869
1B -> 5B 0.68151
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 20.5780 eV 60.25 nm f=0.2327 <S**2>=0.000
1A -> 2A 0.14515
1A -> 6A -0.69205
1B -> 2B 0.14515
1B -> 6B -0.69205
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 13:59:43 2021, MaxMem= 33554432 cpu: 10.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 7 1.606267
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.850000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.850000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 1388.1110042 1388.1110042
Leave Link 202 at Wed Jan 20 13:59:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.6225614219 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 13:59:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 6.46D-05 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 13:59:43 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 13:59:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 13:59:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.17740067130795
Leave Link 401 at Wed Jan 20 13:59:44 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071947.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.16424417029283
DIIS: error= 5.30D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16424417029283 IErMin= 1 ErrMin= 5.30D-03
ErrMax= 5.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.35D-03
IDIUse=3 WtCom= 9.47D-01 WtEn= 5.30D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.188 Goal= None Shift= 0.000
Gap= 2.188 Goal= None Shift= 0.000
GapD= 2.188 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.42D-04 MaxDP=2.04D-03 OVMax= 1.45D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16448148809322 Delta-E= -0.000237317800 Rises=F Damp=F
DIIS: error= 1.42D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16448148809322 IErMin= 2 ErrMin= 1.42D-03
ErrMax= 1.42D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-05 BMatP= 1.35D-03
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02
Coeff-Com: 0.143D+00 0.857D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.141D+00 0.859D+00
Gap= 0.373 Goal= None Shift= 0.000
Gap= 0.373 Goal= None Shift= 0.000
RMSDP=5.18D-05 MaxDP=7.82D-04 DE=-2.37D-04 OVMax= 4.91D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.16450952114987 Delta-E= -0.000028033057 Rises=F Damp=F
DIIS: error= 2.46D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16450952114987 IErMin= 3 ErrMin= 2.46D-04
ErrMax= 2.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-06 BMatP= 6.41D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.46D-03
Coeff-Com: -0.866D-02 0.133D+00 0.876D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.864D-02 0.132D+00 0.876D+00
Gap= 0.373 Goal= None Shift= 0.000
Gap= 0.373 Goal= None Shift= 0.000
RMSDP=7.96D-06 MaxDP=1.18D-04 DE=-2.80D-05 OVMax= 7.51D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.16450982173486 Delta-E= -0.000000300585 Rises=F Damp=F
DIIS: error= 3.43D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16450982173486 IErMin= 1 ErrMin= 3.43D-06
ErrMax= 3.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.19D-10 BMatP= 4.19D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.373 Goal= None Shift= 0.000
Gap= 0.373 Goal= None Shift= 0.000
RMSDP=7.96D-06 MaxDP=1.18D-04 DE=-3.01D-07 OVMax= 4.73D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16450982177452 Delta-E= -0.000000000040 Rises=F Damp=F
DIIS: error= 3.83D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16450982177452 IErMin= 2 ErrMin= 3.83D-07
ErrMax= 3.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-12 BMatP= 4.19D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.954D-02 0.990D+00
Coeff: 0.954D-02 0.990D+00
Gap= 0.373 Goal= None Shift= 0.000
Gap= 0.373 Goal= None Shift= 0.000
RMSDP=1.60D-08 MaxDP=2.46D-07 DE=-3.97D-11 OVMax= 1.56D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.16450982177647 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.39D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16450982177647 IErMin= 3 ErrMin= 1.39D-07
ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-13 BMatP= 5.61D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.823D-02 0.247D+00 0.761D+00
Coeff: -0.823D-02 0.247D+00 0.761D+00
Gap= 0.373 Goal= None Shift= 0.000
Gap= 0.373 Goal= None Shift= 0.000
RMSDP=4.39D-09 MaxDP=6.51D-08 DE=-1.95D-12 OVMax= 4.14D-07
SCF Done: E(UB-LYP) = -1.16450982178 A.U. after 6 cycles
NFock= 6 Conv=0.44D-08 -V/T= 2.1029
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.055848462594D+00 PE=-3.424192664184D+00 EE= 5.812729579430D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 13:59:45 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.68882176D+02
**** Warning!!: The largest beta MO coefficient is 0.68882176D+02
Leave Link 801 at Wed Jan 20 13:59:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 8.536841105112526
Root 2 : 11.493096983077770
Root 3 : 12.499987496592890
Root 4 : 14.379526840331570
Root 5 : 16.178667040111570
Root 6 : 16.178667040118360
Root 7 : 16.602755579199710
Root 8 : 18.996461407059060
Root 9 : 18.996461407072350
Root 10 : 20.278528833274220
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001623416526885
Root 2 not converged, maximum delta is 0.004907702972248
Root 3 not converged, maximum delta is 0.001049662332929
Root 4 not converged, maximum delta is 0.001281558212347
Root 5 not converged, maximum delta is 0.003231959243012
Root 6 not converged, maximum delta is 0.003231959243016
Root 7 not converged, maximum delta is 0.009189398396741
Root 8 not converged, maximum delta is 0.002136120789514
Root 9 not converged, maximum delta is 0.002136120789507
Root 10 not converged, maximum delta is 0.026934299074042
Excitation Energies [eV] at current iteration:
Root 1 : 8.534528191771804 Change is -0.002312913340722
Root 2 : 11.479887901185100 Change is -0.013209081892673
Root 3 : 12.497211964131250 Change is -0.002775532461643
Root 4 : 14.376566938266490 Change is -0.002959902065084
Root 5 : 16.178526039717910 Change is -0.000141000393671
Root 6 : 16.178526039724700 Change is -0.000141000393656
Root 7 : 16.537777384882370 Change is -0.064978194317336
Root 8 : 18.996147663281890 Change is -0.000313743777175
Root 9 : 18.996147663294970 Change is -0.000313743777381
Root 10 : 20.037769299763550 Change is -0.240759533510667
Iteration 3 Dimension 30 NMult 20 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
DSYEVD-2 returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 1012793 trying DSYEV.
Root 1 not converged, maximum delta is 0.001278236501424
Root 2 not converged, maximum delta is 0.001209211714639
Root 3 not converged, maximum delta is 0.002797567085601
Root 4 not converged, maximum delta is 0.001266617535099
Root 5 not converged, maximum delta is 0.001862690891727
Root 6 not converged, maximum delta is 0.001862690891729
Root 7 not converged, maximum delta is 0.008320848489547
Root 8 not converged, maximum delta is 0.003069263517362
Root 9 not converged, maximum delta is 0.003069263517367
Root 10 not converged, maximum delta is 0.011532731721552
Excitation Energies [eV] at current iteration:
Root 1 : 8.533652720566359 Change is -0.000875471205446
Root 2 : 11.477274159739740 Change is -0.002613741445355
Root 3 : 12.495561823349440 Change is -0.001650140781808
Root 4 : 14.375252575442190 Change is -0.001314362824298
Root 5 : 16.178489057117450 Change is -0.000036982600452
Root 6 : 16.178489057124270 Change is -0.000036982600431
Root 7 : 16.511268585659210 Change is -0.026508799223163
Root 8 : 18.996109739918870 Change is -0.000037923363014
Root 9 : 18.996109739932130 Change is -0.000037923362839
Root 10 : 19.979637357931870 Change is -0.058131941831687
Iteration 4 Dimension 40 NMult 30 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001488827112126
Root 5 not converged, maximum delta is 0.066511656413219
Root 6 not converged, maximum delta is 0.066511656413214
Root 7 not converged, maximum delta is 0.003241002034351
Root 8 not converged, maximum delta is 0.372179952074944
Root 9 not converged, maximum delta is 0.372179952074936
Root 10 not converged, maximum delta is 0.005157670909975
Excitation Energies [eV] at current iteration:
Root 1 : 8.533267403980306 Change is -0.000385316586052
Root 2 : 11.476695520925620 Change is -0.000578638814126
Root 3 : 12.495225392158700 Change is -0.000336431190744
Root 4 : 14.374367571633900 Change is -0.000885003808286
Root 5 : 16.178481675279110 Change is -0.000007381838346
Root 6 : 16.178481675285790 Change is -0.000007381838479
Root 7 : 16.505325488364370 Change is -0.005943097294834
Root 8 : 18.996101903997310 Change is -0.000007835921566
Root 9 : 18.996101904003390 Change is -0.000007835928738
Root 10 : 19.964744340437440 Change is -0.014893017494422
Iteration 5 Dimension 47 NMult 40 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001696375900798
Root 5 not converged, maximum delta is 0.097928699889446
Root 6 not converged, maximum delta is 0.097928699889444
Root 7 not converged, maximum delta is 0.001190055287245
Root 8 not converged, maximum delta is 0.378969430108396
Root 9 not converged, maximum delta is 0.378969430108387
Root 10 not converged, maximum delta is 0.002518673297658
Excitation Energies [eV] at current iteration:
Root 1 : 8.533257645930480 Change is -0.000009758049827
Root 2 : 11.476586455697540 Change is -0.000109065228075
Root 3 : 12.495225392158670 Change is -0.000000000000033
Root 4 : 14.373977942496930 Change is -0.000389629136973
Root 5 : 16.178480812367750 Change is -0.000000862911358
Root 6 : 16.178480812374520 Change is -0.000000862911267
Root 7 : 16.504743450205820 Change is -0.000582038158557
Root 8 : 18.996101725697400 Change is -0.000000178299904
Root 9 : 18.996101725710600 Change is -0.000000178292798
Root 10 : 19.961781162342810 Change is -0.002963178094633
Iteration 6 Dimension 54 NMult 47 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.236011254632303
Root 6 not converged, maximum delta is 0.236011254632125
Root 7 not converged, maximum delta is 0.001862021262523
Root 8 not converged, maximum delta is 0.438980100707273
Root 9 not converged, maximum delta is 0.438980100707473
Root 10 not converged, maximum delta is 0.001622251561070
Excitation Energies [eV] at current iteration:
Root 1 : 8.533252613948440 Change is -0.000005031982040
Root 2 : 11.476576123696320 Change is -0.000010332001225
Root 3 : 12.495225392158610 Change is -0.000000000000059
Root 4 : 14.373923310546450 Change is -0.000054631950480
Root 5 : 16.178480788738570 Change is -0.000000023629182
Root 6 : 16.178480788744260 Change is -0.000000023630264
Root 7 : 16.504495659504080 Change is -0.000247790701741
Root 8 : 18.996101716220120 Change is -0.000000009477285
Root 9 : 18.996101716223740 Change is -0.000000009486850
Root 10 : 19.961316764932260 Change is -0.000464397410553
Iteration 7 Dimension 60 NMult 54 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.089078285966055
Root 6 not converged, maximum delta is 0.089078285965868
Root 7 has converged.
Root 8 not converged, maximum delta is 0.351092284054699
Root 9 not converged, maximum delta is 0.351092284054906
Root 10 not converged, maximum delta is 0.001031381347429
Excitation Energies [eV] at current iteration:
Root 1 : 8.533252266564505 Change is -0.000000347383934
Root 2 : 11.476568687024230 Change is -0.000007436672089
Root 3 : 12.495225392158630 Change is 0.000000000000027
Root 4 : 14.373923310546720 Change is 0.000000000000272
Root 5 : 16.178480787054020 Change is -0.000000001684543
Root 6 : 16.178480787060470 Change is -0.000000001683791
Root 7 : 16.504494001760120 Change is -0.000001657743955
Root 8 : 18.996101715068410 Change is -0.000000001151714
Root 9 : 18.996101715081350 Change is -0.000000001142391
Root 10 : 19.961152000386890 Change is -0.000164764545374
Iteration 8 Dimension 61 NMult 60 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.184358962833527
Root 6 not converged, maximum delta is 0.184358962833460
Root 7 has converged.
Root 8 not converged, maximum delta is 0.156556138714863
Root 9 not converged, maximum delta is 0.156556138715022
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 8.533252266563821 Change is -0.000000000000684
Root 2 : 11.476557517965600 Change is -0.000011169058624
Root 3 : 12.495225392158700 Change is 0.000000000000065
Root 4 : 14.373923310546290 Change is -0.000000000000432
Root 5 : 16.178480787055030 Change is 0.000000000001006
Root 6 : 16.178480787059440 Change is -0.000000000001027
Root 7 : 16.504494001760160 Change is 0.000000000000045
Root 8 : 18.996101715068430 Change is 0.000000000000021
Root 9 : 18.996101715081200 Change is -0.000000000000157
Root 10 : 19.961115395053700 Change is -0.000036605333184
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.012 Y2= 0.012 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.006 Y2= 0.006 X2-Y2-1=-1.44D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.009 Y2= 0.009 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.2379 1.5323 0.4308
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.1821 -0.1268 0.0000 1.4134 0.6578
9 0.1268 1.1821 0.0000 1.4134 0.6578
10 0.0000 0.0000 0.6619 0.4381 0.2142
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5207 0.2712 0.4286
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7335 0.0787 0.0000 0.5442 0.5197
9 -0.0787 -0.7335 0.0000 0.5442 0.5197
10 0.0000 0.0000 -0.4870 0.2372 0.2155
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 -0.0632 -0.5891 0.0000
9 0.5891 -0.0632 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8364 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7457 -0.7457 -0.6582 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.5891 0.0632
9 0.0000 0.0000 0.0000 0.0000 -0.0632 -0.5891
10 0.0000 0.0000 -0.7822 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 52.8416 -52.8416 0.0000 0.0000
9 -52.8416 52.8416 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6446 0.6446 0.4297
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8671 -0.0100 0.0000 0.8770 0.5847
9 -0.0100 -0.8671 0.0000 0.8770 0.5847
10 0.0000 0.0000 -0.3223 0.3223 0.2149
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 8.5333 eV 145.30 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69910
1A -> 6A 0.12811
1B -> 2B 0.69910
1B -> 6B -0.12811
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.850918557535
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 11.4766 eV 108.03 nm f=0.4308 <S**2>=0.000
1A -> 2A 0.69184
1A -> 6A 0.15463
1B -> 2B 0.69184
1B -> 6B 0.15463
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.4952 eV 99.23 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70667
1B -> 3B -0.70667
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.3739 eV 86.26 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70563
1B -> 3B 0.70563
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.1785 eV 76.64 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.24715
1A -> 5A 0.66284
1B -> 4B 0.24725
1B -> 5B -0.66280
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.1785 eV 76.64 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.66284
1A -> 5A -0.24715
1B -> 4B 0.66280
1B -> 5B 0.24725
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 16.5045 eV 75.12 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.12459
1A -> 6A 0.69600
1B -> 2B -0.12459
1B -> 6B -0.69600
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.9961 eV 65.27 nm f=0.6578 <S**2>=0.000
1A -> 4A -0.11172
1A -> 5A 0.69831
1B -> 4B -0.11183
1B -> 5B 0.69829
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.9961 eV 65.27 nm f=0.6578 <S**2>=0.000
1A -> 4A 0.69831
1A -> 5A 0.11172
1B -> 4B 0.69829
1B -> 5B 0.11183
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 19.9611 eV 62.11 nm f=0.2142 <S**2>=0.000
1A -> 2A 0.15739
1A -> 6A -0.68983
1B -> 2B 0.15739
1B -> 6B -0.68983
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 13:59:57 2021, MaxMem= 33554432 cpu: 10.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 8 1.700754
Leave Link 108 at Wed Jan 20 13:59:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.900000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.900000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 1238.1607414 1238.1607414
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.5879746762 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
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(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= 70 RedAO= T EigKep= 9.11D-05 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 13:59:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 13:59:58 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.16965660282540
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071947.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.15868509192053
DIIS: error= 4.84D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15868509192053 IErMin= 1 ErrMin= 4.84D-03
ErrMax= 4.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-03 BMatP= 1.10D-03
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.84D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.063 Goal= None Shift= 0.000
Gap= 2.063 Goal= None Shift= 0.000
GapD= 2.063 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.36D-04 MaxDP=1.97D-03 OVMax= 1.36D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.15888920623700 Delta-E= -0.000204114316 Rises=F Damp=F
DIIS: error= 1.24D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15888920623700 IErMin= 2 ErrMin= 1.24D-03
ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-05 BMatP= 1.10D-03
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.24D-02
Coeff-Com: 0.142D+00 0.858D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.140D+00 0.860D+00
Gap= 0.355 Goal= None Shift= 0.000
Gap= 0.355 Goal= None Shift= 0.000
RMSDP=4.93D-05 MaxDP=7.73D-04 DE=-2.04D-04 OVMax= 4.51D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.15891243878668 Delta-E= -0.000023232550 Rises=F Damp=F
DIIS: error= 2.10D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15891243878668 IErMin= 3 ErrMin= 2.10D-04
ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 5.11D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
Coeff-Com: -0.836D-02 0.129D+00 0.879D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.834D-02 0.129D+00 0.879D+00
Gap= 0.355 Goal= None Shift= 0.000
Gap= 0.355 Goal= None Shift= 0.000
RMSDP=7.36D-06 MaxDP=1.14D-04 DE=-2.32D-05 OVMax= 6.71D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.15891264629309 Delta-E= -0.000000207506 Rises=F Damp=F
DIIS: error= 1.69D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15891264629309 IErMin= 1 ErrMin= 1.69D-06
ErrMax= 1.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.28D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.355 Goal= None Shift= 0.000
Gap= 0.355 Goal= None Shift= 0.000
RMSDP=7.36D-06 MaxDP=1.14D-04 DE=-2.08D-07 OVMax= 3.52D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.15891264630936 Delta-E= -0.000000000016 Rises=F Damp=F
DIIS: error= 2.69D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15891264630936 IErMin= 2 ErrMin= 2.69D-07
ErrMax= 2.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 1.28D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.381D-01 0.962D+00
Coeff: 0.381D-01 0.962D+00
Gap= 0.355 Goal= None Shift= 0.000
Gap= 0.355 Goal= None Shift= 0.000
RMSDP=1.21D-08 MaxDP=1.91D-07 DE=-1.63D-11 OVMax= 1.13D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.15891264631046 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 8.70D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15891264631046 IErMin= 3 ErrMin= 8.70D-08
ErrMax= 8.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-13 BMatP= 2.83D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.930D-02 0.220D+00 0.789D+00
Coeff: -0.930D-02 0.220D+00 0.789D+00
Gap= 0.355 Goal= None Shift= 0.000
Gap= 0.355 Goal= None Shift= 0.000
RMSDP=2.96D-09 MaxDP=4.58D-08 DE=-1.09D-12 OVMax= 2.70D-07
SCF Done: E(UB-LYP) = -1.15891264631 A.U. after 6 cycles
NFock= 6 Conv=0.30D-08 -V/T= 2.1350
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.021081780083D+00 PE=-3.333492123568D+00 EE= 5.655230209640D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.54269133D+02
**** Warning!!: The largest beta MO coefficient is 0.54269133D+02
Leave Link 801 at Wed Jan 20 14:00:00 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 7.903861099207395
Root 2 : 11.158689014924180
Root 3 : 12.340424955972510
Root 4 : 14.217778921922780
Root 5 : 15.915216228387420
Root 6 : 15.915216228395000
Root 7 : 16.051534664814100
Root 8 : 18.728093120515170
Root 9 : 18.728093120529300
Root 10 : 19.551267800688660
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001606721570509
Root 2 not converged, maximum delta is 0.002166704012143
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.007730722905474
Root 8 not converged, maximum delta is 0.001031762672121
Root 9 not converged, maximum delta is 0.001031762672125
Root 10 not converged, maximum delta is 0.008240060928167
Excitation Energies [eV] at current iteration:
Root 1 : 7.901779982574979 Change is -0.002081116632415
Root 2 : 11.152420141077250 Change is -0.006268873846929
Root 3 : 12.338959988314880 Change is -0.001464967657633
Root 4 : 14.216170211876060 Change is -0.001608710046720
Root 5 : 15.914889851293580 Change is -0.000326377093841
Root 6 : 15.914889851301160 Change is -0.000326377093841
Root 7 : 16.008878452594140 Change is -0.042656212219950
Root 8 : 18.727668700776550 Change is -0.000424419738618
Root 9 : 18.727668700790710 Change is -0.000424419738594
Root 10 : 19.449745149479030 Change is -0.101522651209629
Iteration 3 Dimension 26 NMult 20 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001482333048150
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.179627141897763
Root 6 not converged, maximum delta is 0.179627141897767
Root 7 not converged, maximum delta is 0.003605710464303
Root 8 not converged, maximum delta is 0.310878040838846
Root 9 not converged, maximum delta is 0.310878040838830
Root 10 not converged, maximum delta is 0.015912190172717
Excitation Energies [eV] at current iteration:
Root 1 : 7.900992948894066 Change is -0.000787033680914
Root 2 : 11.150232289786970 Change is -0.002187851290280
Root 3 : 12.338959988314880 Change is 0.000000000000000
Root 4 : 14.216170211876080 Change is 0.000000000000024
Root 5 : 15.914888044463160 Change is -0.000001806830419
Root 6 : 15.914888044469170 Change is -0.000001806831987
Root 7 : 15.997671782461200 Change is -0.011206670132942
Root 8 : 18.727616030343230 Change is -0.000052670433325
Root 9 : 18.727616030347960 Change is -0.000052670442751
Root 10 : 19.386836691215010 Change is -0.062908458264023
Iteration 4 Dimension 33 NMult 26 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
DSYEVD-2 returned Info= 67 IAlg= 4 N= 33 NDim= 33 NE2= 920721 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.178453371657149
Root 6 not converged, maximum delta is 0.178453371657157
Root 7 not converged, maximum delta is 0.002114750467750
Root 8 not converged, maximum delta is 0.311622854800150
Root 9 not converged, maximum delta is 0.311622854800143
Root 10 not converged, maximum delta is 0.004961241021570
Excitation Energies [eV] at current iteration:
Root 1 : 7.900942117665768 Change is -0.000050831228298
Root 2 : 11.149882484027740 Change is -0.000349805759234
Root 3 : 12.338959988314870 Change is -0.000000000000008
Root 4 : 14.216170211876260 Change is 0.000000000000184
Root 5 : 15.914847285037450 Change is -0.000040759425708
Root 6 : 15.914847285045050 Change is -0.000040759424125
Root 7 : 15.995273302578820 Change is -0.002398479882379
Root 8 : 18.727607175647780 Change is -0.000008854695455
Root 9 : 18.727607175661930 Change is -0.000008854686029
Root 10 : 19.375278664068870 Change is -0.011558027146137
Iteration 5 Dimension 39 NMult 33 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
DSYEVD-2 returned Info= 79 IAlg= 4 N= 39 NDim= 39 NE2= 779072 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001147988940533
Root 9 not converged, maximum delta is 0.001147988940535
Root 10 not converged, maximum delta is 0.002067450327964
Excitation Energies [eV] at current iteration:
Root 1 : 7.900915997694103 Change is -0.000026119971665
Root 2 : 11.149799985782200 Change is -0.000082498245538
Root 3 : 12.338959988314870 Change is -0.000000000000005
Root 4 : 14.216170211876380 Change is 0.000000000000121
Root 5 : 15.914836465772860 Change is -0.000010819264592
Root 6 : 15.914836465780460 Change is -0.000010819264586
Root 7 : 15.994936291343720 Change is -0.000337011235103
Root 8 : 18.727606885061920 Change is -0.000000290585852
Root 9 : 18.727606885076060 Change is -0.000000290585870
Root 10 : 19.373116193715360 Change is -0.002162470353506
Iteration 6 Dimension 42 NMult 39 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.200045394297786
Root 6 not converged, maximum delta is 0.200045394297781
Root 7 has converged.
Root 8 not converged, maximum delta is 0.144992741251544
Root 9 not converged, maximum delta is 0.144992741251542
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.900915997694195 Change is 0.000000000000092
Root 2 : 11.149791806644760 Change is -0.000008179137442
Root 3 : 12.338959988314910 Change is 0.000000000000045
Root 4 : 14.216170211875690 Change is -0.000000000000692
Root 5 : 15.914836412974200 Change is -0.000000052798663
Root 6 : 15.914836412979660 Change is -0.000000052800802
Root 7 : 15.994936291343770 Change is 0.000000000000054
Root 8 : 18.727606865332820 Change is -0.000000019729104
Root 9 : 18.727606865345620 Change is -0.000000019730439
Root 10 : 19.372884197320390 Change is -0.000231996394972
Iteration 7 Dimension 46 NMult 42 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.362889926014802
Root 6 not converged, maximum delta is 0.362889926014927
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002852714789651
Root 9 not converged, maximum delta is 0.002852714789687
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.900915997694040 Change is -0.000000000000156
Root 2 : 11.149791806645120 Change is 0.000000000000361
Root 3 : 12.338959988314850 Change is -0.000000000000060
Root 4 : 14.216170211875160 Change is -0.000000000000532
Root 5 : 15.914834993471590 Change is -0.000001419502612
Root 6 : 15.914834993472440 Change is -0.000001419507216
Root 7 : 15.994936291343720 Change is -0.000000000000054
Root 8 : 18.727606864860810 Change is -0.000000000472012
Root 9 : 18.727606864875540 Change is -0.000000000470076
Root 10 : 19.372884197319430 Change is -0.000000000000964
Iteration 8 Dimension 48 NMult 46 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.197882052317830
Root 9 not converged, maximum delta is 0.197882052317833
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.900915997694050 Change is 0.000000000000011
Root 2 : 11.149791806645140 Change is 0.000000000000021
Root 3 : 12.338959988314830 Change is -0.000000000000020
Root 4 : 14.216170211873140 Change is -0.000000000002018
Root 5 : 15.914834951209390 Change is -0.000000042262199
Root 6 : 15.914834951209850 Change is -0.000000042262598
Root 7 : 15.994936291343740 Change is 0.000000000000024
Root 8 : 18.727606864849350 Change is -0.000000000011459
Root 9 : 18.727606864860940 Change is -0.000000000014604
Root 10 : 19.372884197319400 Change is -0.000000000000030
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.015 Y2= 0.015 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.008 Y2= 0.008 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.004 Y2= 0.004 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.010 Y2= 0.010 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.2866 1.6553 0.4522
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.2047 -0.0433 0.0000 1.4533 0.6668
9 0.0433 1.2047 0.0000 1.4533 0.6668
10 0.0000 0.0000 0.6405 0.4102 0.1947
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5258 0.2764 0.4497
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7334 0.0264 0.0000 0.5385 0.5216
9 -0.0264 -0.7334 0.0000 0.5385 0.5216
10 0.0000 0.0000 -0.4577 0.2095 0.1962
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 -0.0224 -0.6236 0.0000
9 0.6236 -0.0224 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8942 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7609 -0.7609 -0.6658 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.6236 0.0224
9 0.0000 0.0000 0.0000 0.0000 -0.0224 -0.6236
10 0.0000 0.0000 -0.7785 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 19.0950 -19.0950 0.0000 0.0000
9 -19.0950 19.0950 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.6764 0.6764 0.4510
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8835 -0.0011 0.0000 0.8847 0.5898
9 -0.0011 -0.8835 0.0000 0.8847 0.5898
10 0.0000 0.0000 -0.2932 0.2932 0.1954
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 7.9009 eV 156.92 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69984
1A -> 4A 0.13024
1B -> 2B 0.69984
1B -> 4B -0.13024
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.868559313374
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 11.1498 eV 111.20 nm f=0.4522 <S**2>=0.000
1A -> 2A 0.68996
1A -> 4A 0.16516
1B -> 2B 0.68996
1B -> 4B 0.16516
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.3390 eV 100.48 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70661
1B -> 3B -0.70661
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.2162 eV 87.21 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70577
1B -> 3B 0.70577
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.9148 eV 77.90 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70127
1B -> 6B 0.70129
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.9148 eV 77.90 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70127
1B -> 5B 0.70129
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.9949 eV 77.51 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.12583
1A -> 4A 0.69591
1B -> 2B -0.12583
1B -> 4B -0.69591
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.7276 eV 66.20 nm f=0.6668 <S**2>=0.000
1A -> 5A -0.39929
1A -> 6A 0.58373
1B -> 5B 0.58363
1B -> 6B -0.39942
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.7276 eV 66.20 nm f=0.6668 <S**2>=0.000
1A -> 5A 0.58373
1A -> 6A 0.39929
1B -> 5B 0.39942
1B -> 6B 0.58363
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 19.3729 eV 64.00 nm f=0.1947 <S**2>=0.000
1A -> 2A 0.16885
1A -> 4A -0.68762
1B -> 2B 0.16885
1B -> 4B -0.68762
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 9 1.795240
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 0.950000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.950000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 1111.2578400 1111.2578400
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.5570286406 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
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(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= 70 RedAO= T EigKep= 1.26D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:00:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:00:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.16112941912777
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071919.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.15196032417348
DIIS: error= 4.44D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15196032417348 IErMin= 1 ErrMin= 4.44D-03
ErrMax= 4.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-04 BMatP= 9.01D-04
IDIUse=3 WtCom= 9.56D-01 WtEn= 4.44D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.953 Goal= None Shift= 0.000
Gap= 1.953 Goal= None Shift= 0.000
GapD= 1.953 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.31D-04 MaxDP=1.99D-03 OVMax= 1.27D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.15213609479228 Delta-E= -0.000175770619 Rises=F Damp=F
DIIS: error= 1.09D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15213609479228 IErMin= 2 ErrMin= 1.09D-03
ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-05 BMatP= 9.01D-04
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02
Coeff-Com: 0.140D+00 0.860D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.139D+00 0.861D+00
Gap= 0.337 Goal= None Shift= 0.000
Gap= 0.337 Goal= None Shift= 0.000
RMSDP=4.69D-05 MaxDP=7.61D-04 DE=-1.76D-04 OVMax= 4.13D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.15215530660372 Delta-E= -0.000019211811 Rises=F Damp=F
DIIS: error= 1.81D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15215530660372 IErMin= 3 ErrMin= 1.81D-04
ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 4.07D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03
Coeff-Com: -0.800D-02 0.127D+00 0.881D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.799D-02 0.127D+00 0.881D+00
Gap= 0.337 Goal= None Shift= 0.000
Gap= 0.337 Goal= None Shift= 0.000
RMSDP=6.83D-06 MaxDP=1.09D-04 DE=-1.92D-05 OVMax= 6.02D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.15215591158935 Delta-E= -0.000000604986 Rises=F Damp=F
DIIS: error= 1.19D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15215591158935 IErMin= 1 ErrMin= 1.19D-06
ErrMax= 1.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-11 BMatP= 7.54D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.337 Goal= None Shift= 0.000
Gap= 0.337 Goal= None Shift= 0.000
RMSDP=6.83D-06 MaxDP=1.09D-04 DE=-6.05D-07 OVMax= 2.97D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.15215591159914 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 2.19D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15215591159914 IErMin= 2 ErrMin= 2.19D-07
ErrMax= 2.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 7.54D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.516D-01 0.948D+00
Coeff: 0.516D-01 0.948D+00
Gap= 0.337 Goal= None Shift= 0.000
Gap= 0.337 Goal= None Shift= 0.000
RMSDP=1.03D-08 MaxDP=1.68D-07 DE=-9.79D-12 OVMax= 9.37D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.15215591159992 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 6.49D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15215591159992 IErMin= 3 ErrMin= 6.49D-08
ErrMax= 6.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-13 BMatP= 1.88D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.116D-01 0.202D+00 0.810D+00
Coeff: -0.116D-01 0.202D+00 0.810D+00
Gap= 0.337 Goal= None Shift= 0.000
Gap= 0.337 Goal= None Shift= 0.000
RMSDP=2.41D-09 MaxDP=3.85D-08 DE=-7.83D-13 OVMax= 2.10D-07
SCF Done: E(UB-LYP) = -1.15215591160 A.U. after 6 cycles
NFock= 6 Conv=0.24D-08 -V/T= 2.1635
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.902442218820D-01 PE=-3.249946404466D+00 EE= 5.505176303634D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.42232355D+02
**** Warning!!: The largest beta MO coefficient is 0.42232355D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
New state 5 was old state 7
New state 7 was old state 5
Excitation Energies [eV] at current iteration:
Root 1 : 7.281877445347853
Root 2 : 10.837850289424410
Root 3 : 12.199470167147420
Root 4 : 14.072125666250990
Root 5 : 15.569033205960050
Root 6 : 15.673314623080900
Root 7 : 15.673314623087850
Root 8 : 18.476614562252640
Root 9 : 18.476614562264610
Root 10 : 18.923792672360170
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001907802918829
Root 2 not converged, maximum delta is 0.001549368820270
Root 3 not converged, maximum delta is 0.003744241380102
Root 4 not converged, maximum delta is 0.001212780400537
Root 5 not converged, maximum delta is 0.004939501542256
Root 6 not converged, maximum delta is 0.003325404547463
Root 7 not converged, maximum delta is 0.003325404547474
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.012705408430449
Excitation Energies [eV] at current iteration:
Root 1 : 7.279252810512537 Change is -0.002624634835316
Root 2 : 10.834090288014400 Change is -0.003760001410007
Root 3 : 12.195464511899290 Change is -0.004005655248124
Root 4 : 14.069821638953700 Change is -0.002304027297289
Root 5 : 15.543616463229500 Change is -0.025416742730545
Root 6 : 15.672984062491210 Change is -0.000330560589697
Root 7 : 15.672984062498300 Change is -0.000330560589549
Root 8 : 18.476159381192530 Change is -0.000455181060100
Root 9 : 18.476159381204650 Change is -0.000455181059967
Root 10 : 18.841286413060470 Change is -0.082506259299700
Iteration 3 Dimension 28 NMult 20 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001252143812147
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001328365620320
Root 4 not converged, maximum delta is 0.001001158868996
Root 5 not converged, maximum delta is 0.002940991171208
Root 6 not converged, maximum delta is 0.371919366901892
Root 7 not converged, maximum delta is 0.371919366901907
Root 8 not converged, maximum delta is 0.160170746303730
Root 9 not converged, maximum delta is 0.160170746303726
Root 10 not converged, maximum delta is 0.005195578696700
Excitation Energies [eV] at current iteration:
Root 1 : 7.277841178994414 Change is -0.001411631518123
Root 2 : 10.833388422050370 Change is -0.000701865964029
Root 3 : 12.194665263940200 Change is -0.000799247959090
Root 4 : 14.068848677199380 Change is -0.000972961754320
Root 5 : 15.535621017552000 Change is -0.007995445677502
Root 6 : 15.672941233576300 Change is -0.000042828914904
Root 7 : 15.672941233578160 Change is -0.000042828920134
Root 8 : 18.476158327956250 Change is -0.000001053236291
Root 9 : 18.476158327966690 Change is -0.000001053237956
Root 10 : 18.821005660756370 Change is -0.020280752304104
Iteration 4 Dimension 37 NMult 28 NNew 9
CISAX will form 9 AO SS matrices at one time.
NMat= 9 NSing= 9 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001065468593240
Root 5 not converged, maximum delta is 0.001564515059201
Root 6 not converged, maximum delta is 0.443946437591331
Root 7 not converged, maximum delta is 0.443946437591347
Root 8 not converged, maximum delta is 0.155617675409753
Root 9 not converged, maximum delta is 0.155617675409746
Root 10 not converged, maximum delta is 0.003691802623451
Excitation Energies [eV] at current iteration:
Root 1 : 7.277363748357612 Change is -0.000477430636802
Root 2 : 10.833345010552980 Change is -0.000043411497393
Root 3 : 12.194353273469750 Change is -0.000311990470458
Root 4 : 14.068280424449540 Change is -0.000568252749842
Root 5 : 15.534121158011800 Change is -0.001499859540200
Root 6 : 15.672928402023230 Change is -0.000012831553066
Root 7 : 15.672928402030010 Change is -0.000012831548151
Root 8 : 18.476098033801370 Change is -0.000060294154879
Root 9 : 18.476098033806900 Change is -0.000060294159791
Root 10 : 18.815825932609900 Change is -0.005179728146468
Iteration 5 Dimension 44 NMult 37 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001219331009218
Root 6 not converged, maximum delta is 0.212978000207662
Root 7 not converged, maximum delta is 0.212978000207666
Root 8 not converged, maximum delta is 0.002489507633183
Root 9 not converged, maximum delta is 0.002489507633184
Root 10 not converged, maximum delta is 0.001947588303621
Excitation Energies [eV] at current iteration:
Root 1 : 7.277358383461477 Change is -0.000005364896135
Root 2 : 10.833294762520280 Change is -0.000050248032697
Root 3 : 12.194353273469690 Change is -0.000000000000054
Root 4 : 14.068150902137920 Change is -0.000129522311621
Root 5 : 15.533669717366930 Change is -0.000451440644876
Root 6 : 15.672926984977880 Change is -0.000001417045360
Root 7 : 15.672926984984120 Change is -0.000001417045889
Root 8 : 18.476088950287540 Change is -0.000009083513829
Root 9 : 18.476088950293180 Change is -0.000009083513717
Root 10 : 18.814790728484270 Change is -0.001035204125629
Iteration 6 Dimension 50 NMult 44 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.294511540209707
Root 7 not converged, maximum delta is 0.294511540209672
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.378126820166101
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.378126820166149
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.277358383377138 Change is -0.000000000084339
Root 2 : 10.833245507265340 Change is -0.000049255254944
Root 3 : 12.194353273470060 Change is 0.000000000000372
Root 4 : 14.068150902138220 Change is 0.000000000000305
Root 5 : 15.533600190450950 Change is -0.000069526915971
Root 6 : 15.672926932335300 Change is -0.000000052642579
Root 7 : 15.672926932342260 Change is -0.000000052641863
Root 8 : 18.476088639103410 Change is -0.000000311189767
Root 9 : 18.476088639111200 Change is -0.000000311176336
Root 10 : 18.814628263186320 Change is -0.000162465297955
Iteration 7 Dimension 54 NMult 50 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
DSYEVD-2 returned Info= 109 IAlg= 4 N= 54 NDim= 54 NE2= 562663 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.145580015139640
Root 7 not converged, maximum delta is 0.145580015139606
Root 8 not converged, maximum delta is 0.312354109743876
Root 9 not converged, maximum delta is 0.312354109743901
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.277358383377167 Change is 0.000000000000029
Root 2 : 10.833245507263510 Change is -0.000000000001825
Root 3 : 12.194353273469800 Change is -0.000000000000264
Root 4 : 14.068150902137950 Change is -0.000000000000269
Root 5 : 15.533600190450730 Change is -0.000000000000224
Root 6 : 15.672926929891960 Change is -0.000000002443336
Root 7 : 15.672926929899140 Change is -0.000000002443119
Root 8 : 18.476088627255760 Change is -0.000000011847651
Root 9 : 18.476088627267540 Change is -0.000000011843666
Root 10 : 18.814628263184420 Change is -0.000000000001891
Iteration 8 Dimension 56 NMult 54 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.385159975375008
Root 7 not converged, maximum delta is 0.385159975375489
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.277358383377150 Change is -0.000000000000017
Root 2 : 10.833245507263490 Change is -0.000000000000027
Root 3 : 12.194353273469790 Change is -0.000000000000006
Root 4 : 14.068150902137950 Change is 0.000000000000000
Root 5 : 15.533600190450740 Change is 0.000000000000006
Root 6 : 15.672926929894880 Change is 0.000000000002924
Root 7 : 15.672926929896500 Change is -0.000000000002640
Root 8 : 18.476088627209480 Change is -0.000000000046280
Root 9 : 18.476088627221770 Change is -0.000000000045760
Root 10 : 18.814628263184410 Change is -0.000000000000012
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.019 Y2= 0.019 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.010 Y2= 0.010 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.004 Y2= 0.004 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.011 Y2= 0.011 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.3344 1.7806 0.4726
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.2159 0.1132 0.0000 1.4913 0.6751
9 -0.1132 1.2159 0.0000 1.4913 0.6751
10 0.0000 0.0000 0.6152 0.3785 0.1745
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5298 0.2807 0.4700
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7266 -0.0677 0.0000 0.5326 0.5229
9 0.0677 -0.7266 0.0000 0.5326 0.5229
10 0.0000 0.0000 -0.4273 0.1826 0.1761
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0607 -0.6523 0.0000
9 0.6523 0.0607 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.9511 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7726 -0.7726 -0.6753 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.6523 -0.0607
9 0.0000 0.0000 0.0000 0.0000 0.0607 -0.6523
10 0.0000 0.0000 -0.7672 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 -52.2322 52.2322 0.0000 0.0000
9 52.2322 -52.2322 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7070 0.7070 0.4713
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8836 -0.0077 0.0000 0.8912 0.5941
9 -0.0077 -0.8836 0.0000 0.8912 0.5941
10 0.0000 0.0000 -0.2629 0.2629 0.1753
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 7.2774 eV 170.37 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.70108
1A -> 4A 0.13086
1B -> 2B 0.70108
1B -> 4B -0.13086
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.884717900336
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 10.8332 eV 114.45 nm f=0.4726 <S**2>=0.000
1A -> 2A 0.68834
1A -> 4A 0.17450
1B -> 2B 0.68834
1B -> 4B 0.17450
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.1944 eV 101.67 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70671
1B -> 3B -0.70671
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.0682 eV 88.13 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70578
1B -> 3B 0.70578
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.5336 eV 79.82 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.12556
1A -> 4A 0.69604
1B -> 2B -0.12556
1B -> 4B -0.69604
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.6729 eV 79.11 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.56925
1A -> 6A -0.42013
1B -> 5B 0.56920
1B -> 6B 0.42018
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.6729 eV 79.11 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.42013
1A -> 6A 0.56925
1B -> 5B 0.42018
1B -> 6B -0.56920
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.4761 eV 67.11 nm f=0.6751 <S**2>=0.000
1A -> 5A 0.22932
1A -> 6A 0.66905
1B -> 5B 0.22925
1B -> 6B 0.66907
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.4761 eV 67.11 nm f=0.6751 <S**2>=0.000
1A -> 5A 0.66905
1A -> 6A -0.22932
1B -> 5B 0.66907
1B -> 6B -0.22925
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 18.8146 eV 65.90 nm f=0.1745 <S**2>=0.000
1A -> 2A 0.17925
1A -> 4A -0.68558
1B -> 2B 0.17925
1B -> 4B -0.68558
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 14:00:24 2021, MaxMem= 33554432 cpu: 10.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 10 1.889726
Leave Link 108 at Wed Jan 20 14:00:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.000000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.000000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 1002.9102006 1002.9102006
Leave Link 202 at Wed Jan 20 14:00:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.5291772086 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:00:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.71D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:00:25 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:00:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:00:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.15211954595764
Leave Link 401 at Wed Jan 20 14:00:26 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071919.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.14443260762017
DIIS: error= 4.09D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14443260762017 IErMin= 1 ErrMin= 4.09D-03
ErrMax= 4.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.45D-04 BMatP= 7.45D-04
IDIUse=3 WtCom= 9.59D-01 WtEn= 4.09D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.857 Goal= None Shift= 0.000
Gap= 1.857 Goal= None Shift= 0.000
GapD= 1.857 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.26D-04 MaxDP=2.00D-03 OVMax= 1.19D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.14458420710475 Delta-E= -0.000151599485 Rises=F Damp=F
DIIS: error= 9.49D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14458420710475 IErMin= 2 ErrMin= 9.49D-04
ErrMax= 9.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-05 BMatP= 7.45D-04
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.49D-03
Coeff-Com: 0.138D+00 0.862D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.137D+00 0.863D+00
Gap= 0.320 Goal= None Shift= 0.000
Gap= 0.320 Goal= None Shift= 0.000
RMSDP=4.46D-05 MaxDP=7.46D-04 DE=-1.52D-04 OVMax= 3.79D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.14460006602396 Delta-E= -0.000015858919 Rises=F Damp=F
DIIS: error= 1.59D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.14460006602396 IErMin= 3 ErrMin= 1.59D-04
ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-07 BMatP= 3.25D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03
Coeff-Com: -0.761D-02 0.125D+00 0.882D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.759D-02 0.125D+00 0.882D+00
Gap= 0.319 Goal= None Shift= 0.000
Gap= 0.319 Goal= None Shift= 0.000
RMSDP=6.36D-06 MaxDP=1.05D-04 DE=-1.59D-05 OVMax= 5.42D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.14460054928796 Delta-E= -0.000000483264 Rises=F Damp=F
DIIS: error= 1.52D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14460054928796 IErMin= 1 ErrMin= 1.52D-06
ErrMax= 1.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.14D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.319 Goal= None Shift= 0.000
Gap= 0.319 Goal= None Shift= 0.000
RMSDP=6.36D-06 MaxDP=1.05D-04 DE=-4.83D-07 OVMax= 2.38D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.14460054929776 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 1.47D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14460054929776 IErMin= 2 ErrMin= 1.47D-07
ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 1.14D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.462D-03 0.100D+01
Coeff: 0.462D-03 0.100D+01
Gap= 0.319 Goal= None Shift= 0.000
Gap= 0.319 Goal= None Shift= 0.000
RMSDP=7.92D-09 MaxDP=1.34D-07 DE=-9.80D-12 OVMax= 7.15D-07
SCF Done: E(UB-LYP) = -1.14460054930 A.U. after 5 cycles
NFock= 5 Conv=0.79D-08 -V/T= 2.1887
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.629119496154D-01 PE=-3.172893034594D+00 EE= 5.362033270906D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:00:27 2021, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.33930782D+02
**** Warning!!: The largest beta MO coefficient is 0.33930782D+02
Leave Link 801 at Wed Jan 20 14:00:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 6.670724480861911
Root 2 : 10.528691502271900
Root 3 : 12.065301545690130
Root 4 : 13.932946983668300
Root 5 : 15.138636696216430
Root 6 : 15.451568747801860
Root 7 : 15.451568747809150
Root 8 : 18.240829666948580
Root 9 : 18.240829666957310
Root 10 : 18.349449719342300
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001209308659298
Root 4 has converged.
Root 5 not converged, maximum delta is 0.002244223831109
Root 6 not converged, maximum delta is 0.005107207080617
Root 7 not converged, maximum delta is 0.005107207080619
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.009017871337479
Excitation Energies [eV] at current iteration:
Root 1 : 6.669209684755608 Change is -0.001514796106302
Root 2 : 10.526562362124710 Change is -0.002129140147187
Root 3 : 12.064281996169920 Change is -0.001019549520216
Root 4 : 13.932350422391860 Change is -0.000596561276441
Root 5 : 15.123330152872960 Change is -0.015306543343469
Root 6 : 15.451208715157640 Change is -0.000360032644219
Root 7 : 15.451208715164960 Change is -0.000360032644186
Root 8 : 18.240375321001690 Change is -0.000454345946890
Root 9 : 18.240375321010410 Change is -0.000454345946896
Root 10 : 18.303334356687900 Change is -0.046115362654396
Iteration 3 Dimension 25 NMult 20 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001736888540427
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001970743037631
Root 6 not converged, maximum delta is 0.008067528207336
Root 7 not converged, maximum delta is 0.008067528207344
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.004424069596501
Excitation Energies [eV] at current iteration:
Root 1 : 6.668722386122513 Change is -0.000487298633095
Root 2 : 10.526430560059010 Change is -0.000131802065703
Root 3 : 12.063655142657320 Change is -0.000626853512596
Root 4 : 13.932350422391750 Change is -0.000000000000112
Root 5 : 15.118994766936830 Change is -0.004335385936132
Root 6 : 15.451160029387330 Change is -0.000048685770313
Root 7 : 15.451160029394610 Change is -0.000048685770352
Root 8 : 18.240375303595340 Change is -0.000000017406354
Root 9 : 18.240375303604180 Change is -0.000000017406230
Root 10 : 18.292780122085180 Change is -0.010554234602721
Iteration 4 Dimension 30 NMult 25 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.163460689160214
Root 7 not converged, maximum delta is 0.163460689160217
Root 8 not converged, maximum delta is 0.230102339240203
Root 9 not converged, maximum delta is 0.230102339240196
Root 10 not converged, maximum delta is 0.002187138687986
Excitation Energies [eV] at current iteration:
Root 1 : 6.668719322553840 Change is -0.000003063568673
Root 2 : 10.526322001220530 Change is -0.000108558838484
Root 3 : 12.063485055084570 Change is -0.000170087572751
Root 4 : 13.932350422391780 Change is 0.000000000000030
Root 5 : 15.117815624562970 Change is -0.001179142373862
Root 6 : 15.451144978563260 Change is -0.000015050824067
Root 7 : 15.451144978569430 Change is -0.000015050825185
Root 8 : 18.240375302238140 Change is -0.000000001357198
Root 9 : 18.240375302244730 Change is -0.000000001359455
Root 10 : 18.289242524148230 Change is -0.003537597936956
Iteration 5 Dimension 35 NMult 30 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.084808096389453
Root 7 not converged, maximum delta is 0.084808096389465
Root 8 not converged, maximum delta is 0.190830289227292
Root 9 not converged, maximum delta is 0.190830289227291
Root 10 not converged, maximum delta is 0.001728906541022
Excitation Energies [eV] at current iteration:
Root 1 : 6.668719322553630 Change is -0.000000000000209
Root 2 : 10.526321737349430 Change is -0.000000263871100
Root 3 : 12.063485055084750 Change is 0.000000000000183
Root 4 : 13.932350422391850 Change is 0.000000000000076
Root 5 : 15.117815624562920 Change is -0.000000000000045
Root 6 : 15.451143662540830 Change is -0.000001316022428
Root 7 : 15.451143662544510 Change is -0.000001316024911
Root 8 : 18.240310128345880 Change is -0.000065173892263
Root 9 : 18.240310128354660 Change is -0.000065173890064
Root 10 : 18.288444183493550 Change is -0.000798340654676
Iteration 6 Dimension 40 NMult 35 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.319676833513524
Root 7 not converged, maximum delta is 0.319676833513525
Root 8 not converged, maximum delta is 0.022276043553736
Root 9 not converged, maximum delta is 0.022276043553738
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.668719322553741 Change is 0.000000000000111
Root 2 : 10.526263787915360 Change is -0.000057949434069
Root 3 : 12.063485055084590 Change is -0.000000000000163
Root 4 : 13.932350422391320 Change is -0.000000000000532
Root 5 : 15.117815624562950 Change is 0.000000000000027
Root 6 : 15.451143605300190 Change is -0.000000057240646
Root 7 : 15.451143605307250 Change is -0.000000057237262
Root 8 : 18.240297374195310 Change is -0.000012754150563
Root 9 : 18.240297374204030 Change is -0.000012754150633
Root 10 : 18.288303761850830 Change is -0.000140421642717
Iteration 7 Dimension 44 NMult 40 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
DSYEVD-2 returned Info= 89 IAlg= 4 N= 44 NDim= 44 NE2= 690541 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.073310073444990
Root 7 not converged, maximum delta is 0.073310073444990
Root 8 not converged, maximum delta is 0.017952730579564
Root 9 not converged, maximum delta is 0.017952730579565
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.668719322553327 Change is -0.000000000000415
Root 2 : 10.526263787916610 Change is 0.000000000001252
Root 3 : 12.063485055084600 Change is 0.000000000000014
Root 4 : 13.932350422391740 Change is 0.000000000000417
Root 5 : 15.117815624562950 Change is -0.000000000000006
Root 6 : 15.451143597657210 Change is -0.000000007642976
Root 7 : 15.451143597664160 Change is -0.000000007643094
Root 8 : 18.240297065709430 Change is -0.000000308485879
Root 9 : 18.240297065718420 Change is -0.000000308485613
Root 10 : 18.288303761852230 Change is 0.000000000001399
Iteration 8 Dimension 46 NMult 44 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.075525734985646
Root 7 not converged, maximum delta is 0.075525734985637
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.668719322553840 Change is 0.000000000000513
Root 2 : 10.526263787916600 Change is -0.000000000000011
Root 3 : 12.063485055084590 Change is -0.000000000000014
Root 4 : 13.932350422391830 Change is 0.000000000000097
Root 5 : 15.117815624562930 Change is -0.000000000000015
Root 6 : 15.451143597633530 Change is -0.000000000023682
Root 7 : 15.451143597640960 Change is -0.000000000023202
Root 8 : 18.240297056733770 Change is -0.000000008975661
Root 9 : 18.240297056742950 Change is -0.000000008975467
Root 10 : 18.288303761852200 Change is -0.000000000000033
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.024 Y2= 0.024 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.012 Y2= 0.012 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.004 Y2= 0.004 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.013 Y2= 0.013 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.3808 1.9067 0.4917
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.2215 0.1882 0.0000 1.5275 0.6826
9 -0.1882 1.2215 0.0000 1.5275 0.6826
10 0.0000 0.0000 0.5864 0.3438 0.1541
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5327 0.2838 0.4891
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.7172 -0.1105 0.0000 0.5266 0.5237
9 0.1105 -0.7172 0.0000 0.5266 0.5237
10 0.0000 0.0000 -0.3963 0.1570 0.1558
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.1044 -0.6776 0.0000
9 0.6776 0.1044 0.0000
10 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0067 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7865 -0.7865 -0.6813 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.6776 -0.1044
9 0.0000 0.0000 0.0000 0.0000 0.1044 -0.6776
10 0.0000 0.0000 -0.7488 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 -90.1698 90.1698 0.0000 0.0000
9 90.1698 -90.1698 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7356 0.7356 0.4904
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.8761 -0.0208 0.0000 0.8968 0.5979
9 -0.0208 -0.8761 0.0000 0.8968 0.5979
10 0.0000 0.0000 -0.2324 0.2324 0.1549
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 6.6687 eV 185.92 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.70294
1A -> 4A 0.13046
1B -> 2B 0.70294
1B -> 4B -0.13046
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.899529612930
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 10.5263 eV 117.79 nm f=0.4917 <S**2>=0.000
1A -> 2A 0.68710
1A -> 4A 0.18239
1B -> 2B 0.68710
1B -> 4B 0.18239
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.0635 eV 102.78 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70673
1B -> 3B -0.70673
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.9324 eV 88.99 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70586
1B -> 3B 0.70586
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.1178 eV 82.01 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.12392
1A -> 4A 0.69654
1B -> 2B -0.12392
1B -> 4B -0.69654
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.4511 eV 80.24 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.58700
1A -> 6A -0.39501
1B -> 5B 0.58658
1B -> 6B 0.39563
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.4511 eV 80.24 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.39501
1A -> 6A 0.58700
1B -> 5B 0.39563
1B -> 6B -0.58658
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.2403 eV 67.97 nm f=0.6826 <S**2>=0.000
1A -> 5A 0.56254
1A -> 6A 0.42873
1B -> 5B 0.56208
1B -> 6B 0.42933
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.2403 eV 67.97 nm f=0.6826 <S**2>=0.000
1A -> 5A 0.42873
1A -> 6A -0.56254
1B -> 5B 0.42933
1B -> 6B -0.56208
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 18.2883 eV 67.79 nm f=0.1541 <S**2>=0.000
1A -> 2A 0.18831
1A -> 4A -0.68379
1B -> 2B 0.18831
1B -> 4B -0.68379
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 14:00:37 2021, MaxMem= 33554432 cpu: 9.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 11 1.984212
Leave Link 108 at Wed Jan 20 14:00:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.050000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.050000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 909.6691162 909.6691162
Leave Link 202 at Wed Jan 20 14:00:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.5039782939 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:00:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 2.24D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:00:37 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:00:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:00:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.14284915564143
Leave Link 401 at Wed Jan 20 14:00:38 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071919.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.13637542329260
DIIS: error= 3.79D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13637542329260 IErMin= 1 ErrMin= 3.79D-03
ErrMax= 3.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-04 BMatP= 6.19D-04
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.79D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.770 Goal= None Shift= 0.000
Gap= 1.770 Goal= None Shift= 0.000
GapD= 1.770 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.21D-04 MaxDP=2.01D-03 OVMax= 1.11D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.13650642541381 Delta-E= -0.000131002121 Rises=F Damp=F
DIIS: error= 8.46D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.13650642541381 IErMin= 2 ErrMin= 8.46D-04
ErrMax= 8.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-05 BMatP= 6.19D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.46D-03
Coeff-Com: 0.136D+00 0.864D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.135D+00 0.865D+00
Gap= 0.303 Goal= None Shift= 0.000
Gap= 0.303 Goal= None Shift= 0.000
RMSDP=4.24D-05 MaxDP=7.28D-04 DE=-1.31D-04 OVMax= 3.47D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.13651950571397 Delta-E= -0.000013080300 Rises=F Damp=F
DIIS: error= 1.42D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.13651950571397 IErMin= 3 ErrMin= 1.42D-04
ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-07 BMatP= 2.59D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
Coeff-Com: -0.721D-02 0.124D+00 0.883D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.720D-02 0.124D+00 0.883D+00
Gap= 0.302 Goal= None Shift= 0.000
Gap= 0.302 Goal= None Shift= 0.000
RMSDP=5.93D-06 MaxDP=1.00D-04 DE=-1.31D-05 OVMax= 4.89D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.13651957630578 Delta-E= -0.000000070592 Rises=F Damp=F
DIIS: error= 8.90D-07 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13651957630578 IErMin= 1 ErrMin= 8.90D-07
ErrMax= 8.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.93D-11 BMatP= 6.93D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.302 Goal= None Shift= 0.000
Gap= 0.302 Goal= None Shift= 0.000
RMSDP=5.93D-06 MaxDP=1.00D-04 DE=-7.06D-08 OVMax= 1.74D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.13651957631392 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 7.93D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.13651957631392 IErMin= 2 ErrMin= 7.93D-08
ErrMax= 7.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-13 BMatP= 6.93D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.317D-01 0.103D+01
Coeff: -0.317D-01 0.103D+01
Gap= 0.302 Goal= None Shift= 0.000
Gap= 0.302 Goal= None Shift= 0.000
RMSDP=4.64D-09 MaxDP=6.70D-08 DE=-8.15D-12 OVMax= 3.48D-07
SCF Done: E(UB-LYP) = -1.13651957631 A.U. after 5 cycles
NFock= 5 Conv=0.46D-08 -V/T= 2.2107
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.387169049917D-01 PE=-3.101744652724D+00 EE= 5.225298775232D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:00:39 2021, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.28467977D+02
**** Warning!!: The largest beta MO coefficient is 0.28467977D+02
Leave Link 801 at Wed Jan 20 14:00:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
New state 8 was old state 10
New state 9 was old state 8
New state 10 was old state 9
Excitation Energies [eV] at current iteration:
Root 1 : 6.079989560658979
Root 2 : 10.229692089614090
Root 3 : 11.946136795259120
Root 4 : 13.808579980609890
Root 5 : 14.756395699061600
Root 6 : 15.248515364988550
Root 7 : 15.248515365003740
Root 8 : 17.830235330916930
Root 9 : 18.019901373200150
Root 10 : 18.019901373217050
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 not converged, maximum delta is 0.002526048987968
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001019545353902
Root 4 has converged.
Root 5 not converged, maximum delta is 0.003315382436674
Root 6 not converged, maximum delta is 0.001092811332291
Root 7 not converged, maximum delta is 0.001092811332291
Root 8 not converged, maximum delta is 0.005091482823141
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.075296870644143 Change is -0.004692690014836
Root 2 : 10.227803594714280 Change is -0.001888494899808
Root 3 : 11.945311927381810 Change is -0.000824867877314
Root 4 : 13.807104312047190 Change is -0.001475668562706
Root 5 : 14.746324409078660 Change is -0.010071289982937
Root 6 : 15.248250585698910 Change is -0.000264779289642
Root 7 : 15.248250585714050 Change is -0.000264779289681
Root 8 : 17.806448572903310 Change is -0.023786758013616
Root 9 : 18.019466680872540 Change is -0.000434692327608
Root 10 : 18.019466680889340 Change is -0.000434692327701
Iteration 3 Dimension 26 NMult 20 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001288196510524
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001090803219297
Root 4 has converged.
Root 5 not converged, maximum delta is 0.002800765589078
Root 6 not converged, maximum delta is 0.105057839026207
Root 7 not converged, maximum delta is 0.105057839026210
Root 8 not converged, maximum delta is 0.005856699280321
Root 9 not converged, maximum delta is 0.110925400415905
Root 10 not converged, maximum delta is 0.110925400415904
Excitation Energies [eV] at current iteration:
Root 1 : 6.073298673361610 Change is -0.001998197282532
Root 2 : 10.227788989411380 Change is -0.000014605302897
Root 3 : 11.944918682115630 Change is -0.000393245266179
Root 4 : 13.807104312047080 Change is -0.000000000000112
Root 5 : 14.741961662802520 Change is -0.004362746276139
Root 6 : 15.248208411294350 Change is -0.000042174404560
Root 7 : 15.248208411308710 Change is -0.000042174405345
Root 8 : 17.797613068107590 Change is -0.008835504795725
Root 9 : 18.019466167347700 Change is -0.000000513524840
Root 10 : 18.019466167363560 Change is -0.000000513525785
Iteration 4 Dimension 34 NMult 26 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001432717140744
Root 6 not converged, maximum delta is 0.278929817175765
Root 7 not converged, maximum delta is 0.278929817175755
Root 8 not converged, maximum delta is 0.001069760787504
Root 9 not converged, maximum delta is 0.126840436509926
Root 10 not converged, maximum delta is 0.126840436509921
Excitation Energies [eV] at current iteration:
Root 1 : 6.072760076210288 Change is -0.000538597151322
Root 2 : 10.227470467960910 Change is -0.000318521450471
Root 3 : 11.944783079395070 Change is -0.000135602720556
Root 4 : 13.807104312047170 Change is 0.000000000000094
Root 5 : 14.741205520022770 Change is -0.000756142779758
Root 6 : 15.248195632101700 Change is -0.000012779192646
Root 7 : 15.248195632103200 Change is -0.000012779205509
Root 8 : 17.795351749065710 Change is -0.002261319041877
Root 9 : 18.019396316562290 Change is -0.000069850785407
Root 10 : 18.019396316576490 Change is -0.000069850787065
Iteration 5 Dimension 40 NMult 34 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.158987961672539
Root 7 not converged, maximum delta is 0.158987961672514
Root 8 not converged, maximum delta is 0.001357597301778
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.072748793506127 Change is -0.000011282704161
Root 2 : 10.227470467933660 Change is -0.000000000027256
Root 3 : 11.944783079395070 Change is 0.000000000000000
Root 4 : 13.807104312047170 Change is 0.000000000000000
Root 5 : 14.741022330054170 Change is -0.000183189968596
Root 6 : 15.248194592214960 Change is -0.000001039886740
Root 7 : 15.248194592225160 Change is -0.000001039878036
Root 8 : 17.794786974132860 Change is -0.000564774932853
Root 9 : 18.019386491713210 Change is -0.000009824849078
Root 10 : 18.019386491725060 Change is -0.000009824851431
Iteration 6 Dimension 43 NMult 40 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.055884322367403
Root 7 not converged, maximum delta is 0.055884322367391
Root 8 has converged.
Root 9 not converged, maximum delta is 0.050518571877010
Root 10 not converged, maximum delta is 0.050518571877004
Excitation Energies [eV] at current iteration:
Root 1 : 6.072748793506141 Change is 0.000000000000014
Root 2 : 10.227440217805450 Change is -0.000030250128204
Root 3 : 11.944783079395080 Change is 0.000000000000008
Root 4 : 13.807104312047190 Change is 0.000000000000024
Root 5 : 14.741022330054200 Change is 0.000000000000027
Root 6 : 15.248194552494770 Change is -0.000000039720189
Root 7 : 15.248194552501840 Change is -0.000000039723322
Root 8 : 17.794599111366470 Change is -0.000187862766392
Root 9 : 18.019386458234110 Change is -0.000000033479101
Root 10 : 18.019386458250670 Change is -0.000000033474392
Iteration 7 Dimension 47 NMult 43 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.011675000607100
Root 7 not converged, maximum delta is 0.011675000607095
Root 8 has converged.
Root 9 not converged, maximum delta is 0.004222080136304
Root 10 not converged, maximum delta is 0.004222080136309
Excitation Energies [eV] at current iteration:
Root 1 : 6.072748793506249 Change is 0.000000000000108
Root 2 : 10.227440217803110 Change is -0.000000000002338
Root 3 : 11.944783079395070 Change is -0.000000000000014
Root 4 : 13.807104312047180 Change is -0.000000000000018
Root 5 : 14.741022330054200 Change is 0.000000000000006
Root 6 : 15.248194538654510 Change is -0.000000013840258
Root 7 : 15.248194538660250 Change is -0.000000013841590
Root 8 : 17.794599111364420 Change is -0.000000000002045
Root 9 : 18.019386167215470 Change is -0.000000291018639
Root 10 : 18.019386167231830 Change is -0.000000291018844
Iteration 8 Dimension 49 NMult 47 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
New state 6 was old state 7
Root 6 not converged, maximum delta is 0.457453457934675
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.457453457934678
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.072748793506087 Change is -0.000000000000162
Root 2 : 10.227440217803140 Change is 0.000000000000024
Root 3 : 11.944783079395060 Change is -0.000000000000014
Root 4 : 13.807104312047150 Change is -0.000000000000024
Root 5 : 14.741022330054180 Change is -0.000000000000021
Root 6 : 15.248194538601440 Change is -0.000000000058814
Root 7 : 15.248194538613920 Change is -0.000000000040591
Root 8 : 17.794599111364500 Change is 0.000000000000082
Root 9 : 18.019386143480110 Change is -0.000000023735364
Root 10 : 18.019386143496510 Change is -0.000000023735318
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.030 Y2= 0.030 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.015 Y2= 0.015 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.004 Y2= 0.004 X2-Y2-1=-1.67D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.014 Y2= 0.014 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.4262 2.0341 0.5097
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.5541 0.3070 0.1338
9 1.2497 -0.0152 0.0000 1.5619 0.6895
10 0.0152 1.2497 0.0000 1.5619 0.6895
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5346 0.2858 0.5070
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.3647 0.1330 0.1356
9 -0.7214 0.0088 0.0000 0.5205 0.5240
10 -0.0088 -0.7214 0.0000 0.5205 0.5240
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.0087 -0.7157 0.0000
10 0.7157 -0.0087 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.0608 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7994 -0.7994 -0.6863 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.7237 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.7157 0.0087
10 0.0000 0.0000 0.0000 0.0000 -0.0087 -0.7157
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 7.7074 -7.7074 0.0000 0.0000
10 -7.7074 7.7074 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7625 0.7625 0.5083
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.2021 0.2021 0.1347
9 -0.9015 -0.0001 0.0000 0.9016 0.6011
10 -0.0001 -0.9015 0.0000 0.9016 0.6011
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 6.0727 eV 204.16 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.70530
1A -> 4A 0.12905
1B -> 2B 0.70530
1B -> 4B -0.12905
1A <- 2A -0.10613
1B <- 2B 0.10613
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.913350154845
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 10.2274 eV 121.23 nm f=0.5097 <S**2>=0.000
1A -> 2A 0.68643
1A -> 4A 0.18858
1B -> 2B 0.68643
1B -> 4B 0.18858
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.9448 eV 103.80 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70674
1B -> 3B -0.70674
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.8071 eV 89.80 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70588
1B -> 3B 0.70588
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.7410 eV 84.11 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.12148
1A -> 4A 0.69694
1B -> 2B -0.12148
1B -> 4B -0.69694
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.2482 eV 81.31 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70659
1B -> 5B 0.70659
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.2482 eV 81.31 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70659
1B -> 6B 0.70659
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 17.7946 eV 69.68 nm f=0.1338 <S**2>=0.000
1A -> 2A 0.19584
1A -> 4A -0.68232
1B -> 2B 0.19584
1B -> 4B -0.68232
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.0194 eV 68.81 nm f=0.6895 <S**2>=0.000
1A -> 5A 0.68075
1A -> 6A -0.19203
1B -> 5B 0.68075
1B -> 6B -0.19202
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 18.0194 eV 68.81 nm f=0.6895 <S**2>=0.000
1A -> 5A 0.19203
1A -> 6A 0.68075
1B -> 5B 0.19202
1B -> 6B 0.68075
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 12 2.078699
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.100000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.100000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 828.8514054 828.8514054
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.4810701896 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
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(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= 70 RedAO= T EigKep= 2.84D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:00:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:00:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.13348284168315
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071919.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.12799573783496
DIIS: error= 3.51D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.12799573783496 IErMin= 1 ErrMin= 3.51D-03
ErrMax= 3.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-04 BMatP= 5.16D-04
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.51D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.694 Goal= None Shift= 0.000
Gap= 1.694 Goal= None Shift= 0.000
GapD= 1.694 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.16D-04 MaxDP=2.00D-03 OVMax= 1.04D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.12810917675288 Delta-E= -0.000113438918 Rises=F Damp=F
DIIS: error= 7.72D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.12810917675288 IErMin= 2 ErrMin= 7.72D-04
ErrMax= 7.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 5.16D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.72D-03
Coeff-Com: 0.133D+00 0.867D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.132D+00 0.868D+00
Gap= 0.286 Goal= None Shift= 0.000
Gap= 0.286 Goal= None Shift= 0.000
RMSDP=4.03D-05 MaxDP=7.07D-04 DE=-1.13D-04 OVMax= 3.18D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.12811997050218 Delta-E= -0.000010793749 Rises=F Damp=F
DIIS: error= 1.26D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.12811997050218 IErMin= 3 ErrMin= 1.26D-04
ErrMax= 1.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 2.07D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.26D-03
Coeff-Com: -0.682D-02 0.123D+00 0.884D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.681D-02 0.123D+00 0.884D+00
Gap= 0.286 Goal= None Shift= 0.000
Gap= 0.286 Goal= None Shift= 0.000
RMSDP=5.53D-06 MaxDP=9.58D-05 DE=-1.08D-05 OVMax= 4.41D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.12812033599608 Delta-E= -0.000000365494 Rises=F Damp=F
DIIS: error= 1.90D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.12812033599608 IErMin= 1 ErrMin= 1.90D-06
ErrMax= 1.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 1.17D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.286 Goal= None Shift= 0.000
Gap= 0.286 Goal= None Shift= 0.000
RMSDP=5.53D-06 MaxDP=9.58D-05 DE=-3.65D-07 OVMax= 1.54D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.12812033600314 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 5.79D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.12812033600314 IErMin= 2 ErrMin= 5.79D-08
ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-13 BMatP= 1.17D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.300D-01 0.103D+01
Coeff: -0.300D-01 0.103D+01
Gap= 0.286 Goal= None Shift= 0.000
Gap= 0.286 Goal= None Shift= 0.000
RMSDP=3.22D-09 MaxDP=5.49D-08 DE=-7.06D-12 OVMax= 2.76D-07
SCF Done: E(UB-LYP) = -1.12812033600 A.U. after 5 cycles
NFock= 5 Conv=0.32D-08 -V/T= 2.2298
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.173353833224D-01 PE=-3.035978865807D+00 EE= 5.094529568541D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.24842269D+02
**** Warning!!: The largest beta MO coefficient is 0.24842269D+02
Leave Link 801 at Wed Jan 20 14:00:50 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 5.498060635511581
Root 2 : 9.937797861366624
Root 3 : 11.838428198466060
Root 4 : 13.693444808559830
Root 5 : 14.409007708263790
Root 6 : 15.063278751292860
Root 7 : 15.063278751307460
Root 8 : 17.353455030072750
Root 9 : 17.813321854225770
Root 10 : 17.813321854242180
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001003963316838
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001309082511865
Root 6 not converged, maximum delta is 0.005781914718868
Root 7 not converged, maximum delta is 0.005781914718867
Root 8 not converged, maximum delta is 0.004788001491268
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.497031220839034 Change is -0.001029414672547
Root 2 : 9.937012783190820 Change is -0.000785078175805
Root 3 : 11.837594892292270 Change is -0.000833306173790
Root 4 : 13.691687999940350 Change is -0.001756808619476
Root 5 : 14.403328234713580 Change is -0.005679473550210
Root 6 : 15.063105485431280 Change is -0.000173265861577
Root 7 : 15.063105485446130 Change is -0.000173265861326
Root 8 : 17.338637032550250 Change is -0.014817997522505
Root 9 : 17.812919816113060 Change is -0.000402038112714
Root 10 : 17.812919816129550 Change is -0.000402038112629
Iteration 3 Dimension 25 NMult 20 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001001337392792
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001410117283759
Root 6 not converged, maximum delta is 0.006460910670862
Root 7 not converged, maximum delta is 0.006460910670866
Root 8 not converged, maximum delta is 0.003875141939002
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.496670998859168 Change is -0.000360221979867
Root 2 : 9.937011772692605 Change is -0.000001010498214
Root 3 : 11.837219706487060 Change is -0.000375185805208
Root 4 : 13.691687999940280 Change is -0.000000000000076
Root 5 : 14.401559766843310 Change is -0.001768467870268
Root 6 : 15.063059518519490 Change is -0.000045966911788
Root 7 : 15.063059518534070 Change is -0.000045966912063
Root 8 : 17.333942790372680 Change is -0.004694242177566
Root 9 : 17.812919704797250 Change is -0.000000111315807
Root 10 : 17.812919704813640 Change is -0.000000111315904
Iteration 4 Dimension 30 NMult 25 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.397061400936523
Root 7 not converged, maximum delta is 0.397061400936540
Root 8 not converged, maximum delta is 0.001161146397678
Root 9 not converged, maximum delta is 0.500215697625868
Root 10 not converged, maximum delta is 0.500215697625863
Excitation Energies [eV] at current iteration:
Root 1 : 5.496668318750116 Change is -0.000002680109052
Root 2 : 9.936856581754352 Change is -0.000155190938254
Root 3 : 11.837070363743190 Change is -0.000149342743874
Root 4 : 13.691687999940280 Change is 0.000000000000000
Root 5 : 14.401159939541330 Change is -0.000399827301976
Root 6 : 15.063050170709560 Change is -0.000009347809933
Root 7 : 15.063050170713850 Change is -0.000009347820220
Root 8 : 17.333285658750280 Change is -0.000657131622394
Root 9 : 17.812919522613750 Change is -0.000000182183502
Root 10 : 17.812919522614770 Change is -0.000000182198870
Iteration 5 Dimension 35 NMult 30 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.442474273919062
Root 7 not converged, maximum delta is 0.442474273919088
Root 8 has converged.
New state 9 was old state 10
Root 9 not converged, maximum delta is 0.200717139146928
New state 10 was old state 9
Root 10 not converged, maximum delta is 0.200717139146910
Excitation Energies [eV] at current iteration:
Root 1 : 5.496668318750205 Change is 0.000000000000090
Root 2 : 9.936831528761497 Change is -0.000025052992855
Root 3 : 11.837070363743200 Change is 0.000000000000014
Root 4 : 13.691687999940350 Change is 0.000000000000069
Root 5 : 14.401159939541330 Change is -0.000000000000006
Root 6 : 15.063049769306820 Change is -0.000000401402736
Root 7 : 15.063049769319520 Change is -0.000000401394334
Root 8 : 17.333043893369440 Change is -0.000241765380847
Root 9 : 17.812839300174690 Change is -0.000080222440080
Root 10 : 17.812839300185660 Change is -0.000080222428087
Iteration 6 Dimension 39 NMult 35 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.052727313365100
Root 7 not converged, maximum delta is 0.052727313365106
Root 8 has converged.
Root 9 not converged, maximum delta is 0.023595257007979
Root 10 not converged, maximum delta is 0.023595257007973
Excitation Energies [eV] at current iteration:
Root 1 : 5.496668318750160 Change is -0.000000000000045
Root 2 : 9.936831528761447 Change is -0.000000000000050
Root 3 : 11.837070363743210 Change is 0.000000000000015
Root 4 : 13.691687999940350 Change is 0.000000000000006
Root 5 : 14.401159939541300 Change is -0.000000000000027
Root 6 : 15.063049735376630 Change is -0.000000033930189
Root 7 : 15.063049735391410 Change is -0.000000033928111
Root 8 : 17.333043893369460 Change is 0.000000000000027
Root 9 : 17.812825170312500 Change is -0.000014129862193
Root 10 : 17.812825170321640 Change is -0.000014129864021
Iteration 7 Dimension 43 NMult 39 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.215252480827308
Root 7 not converged, maximum delta is 0.215252480827317
Root 8 has converged.
Root 9 not converged, maximum delta is 0.001169869647814
Root 10 not converged, maximum delta is 0.001169869647819
Excitation Energies [eV] at current iteration:
Root 1 : 5.496668318750205 Change is 0.000000000000045
Root 2 : 9.936831528761488 Change is 0.000000000000041
Root 3 : 11.837070363743180 Change is -0.000000000000035
Root 4 : 13.691687999940350 Change is -0.000000000000006
Root 5 : 14.401159939541330 Change is 0.000000000000027
Root 6 : 15.063049724853680 Change is -0.000000010522950
Root 7 : 15.063049724865120 Change is -0.000000010526286
Root 8 : 17.333043893369450 Change is -0.000000000000018
Root 9 : 17.812824453098240 Change is -0.000000717214261
Root 10 : 17.812824453106970 Change is -0.000000717214675
Iteration 8 Dimension 45 NMult 43 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.473495937015810
Root 7 not converged, maximum delta is 0.473495937015827
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.496668318750160 Change is -0.000000000000045
Root 2 : 9.936831528761463 Change is -0.000000000000024
Root 3 : 11.837070363743230 Change is 0.000000000000048
Root 4 : 13.691687999940370 Change is 0.000000000000018
Root 5 : 14.401159939541300 Change is -0.000000000000027
Root 6 : 15.063049724845800 Change is -0.000000000007882
Root 7 : 15.063049724856140 Change is -0.000000000008985
Root 8 : 17.333043893369430 Change is -0.000000000000015
Root 9 : 17.812824413964270 Change is -0.000000039133968
Root 10 : 17.812824413974700 Change is -0.000000039132264
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.038 Y2= 0.038 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.018 Y2= 0.018 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.004 Y2= 0.004 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.015 Y2= 0.015 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.4698 2.1604 0.5259
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.5188 0.2691 0.1143
9 1.0965 -0.6263 0.0000 1.5945 0.6958
10 0.6263 1.0965 0.0000 1.5945 0.6958
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5353 0.2866 0.5232
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.3331 0.1110 0.1161
9 -0.6227 0.3557 0.0000 0.5143 0.5238
10 -0.3557 -0.6227 0.0000 0.5143 0.5238
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.3697 -0.6472 0.0000
10 0.6472 -0.3697 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1128 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8120 -0.8120 -0.6897 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.6924 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.6472 0.3697
10 0.0000 0.0000 0.0000 0.0000 -0.3697 -0.6472
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 286.6580 -286.6580 0.0000 0.0000
10 -286.6580 286.6580 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.7868 0.7868 0.5246
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1728 0.1728 0.1152
9 -0.6828 -0.2228 0.0000 0.9056 0.6037
10 -0.2228 -0.6828 0.0000 0.9056 0.6037
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 5.4967 eV 225.56 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.70839
1A -> 4A 0.12731
1B -> 2B 0.70839
1B -> 4B -0.12731
1A <- 2A -0.12139
1B <- 2B 0.12139
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.926121483356
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 9.9368 eV 124.77 nm f=0.5259 <S**2>=0.000
1A -> 2A 0.68632
1A -> 4A 0.19315
1B -> 2B 0.68632
1B -> 4B 0.19315
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.8371 eV 104.74 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70676
1B -> 3B -0.70676
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.6917 eV 90.55 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70586
1B -> 3B 0.70586
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.4012 eV 86.09 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.11821
1A -> 4A 0.69763
1B -> 2B -0.11821
1B -> 4B -0.69763
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.0630 eV 82.31 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.15963
1A -> 6A -0.68934
1B -> 5B 0.15943
1B -> 6B 0.68939
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.0630 eV 82.31 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.68934
1A -> 6A 0.15963
1B -> 5B 0.68939
1B -> 6B -0.15943
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 17.3330 eV 71.53 nm f=0.1143 <S**2>=0.000
1A -> 2A 0.20178
1A -> 4A -0.68122
1B -> 2B 0.20178
1B -> 4B -0.68122
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.8128 eV 69.60 nm f=0.6958 <S**2>=0.000
1A -> 5A -0.38378
1A -> 6A 0.59417
1B -> 5B -0.38395
1B -> 6B 0.59406
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.8128 eV 69.60 nm f=0.6958 <S**2>=0.000
1A -> 5A 0.59417
1A -> 6A 0.38378
1B -> 5B 0.59406
1B -> 6B 0.38395
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 14:01:00 2021, MaxMem= 33554432 cpu: 9.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 13 2.173185
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.150000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.150000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 758.3441970 758.3441970
Leave Link 202 at Wed Jan 20 14:01:00 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.4601540944 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:01:00 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 3.50D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:01:01 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:01:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:01:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.12414247492253
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071919.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.11945281847565
DIIS: error= 3.27D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.11945281847565 IErMin= 1 ErrMin= 3.27D-03
ErrMax= 3.27D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-04 BMatP= 4.31D-04
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.27D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.626 Goal= None Shift= 0.000
Gap= 1.626 Goal= None Shift= 0.000
GapD= 1.626 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.11D-04 MaxDP=1.99D-03 OVMax= 9.73D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.11955118980788 Delta-E= -0.000098371332 Rises=F Damp=F
DIIS: error= 7.05D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.11955118980788 IErMin= 2 ErrMin= 7.05D-04
ErrMax= 7.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 4.31D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.05D-03
Coeff-Com: 0.131D+00 0.869D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.130D+00 0.870D+00
Gap= 0.270 Goal= None Shift= 0.000
Gap= 0.270 Goal= None Shift= 0.000
RMSDP=3.83D-05 MaxDP=6.95D-04 DE=-9.84D-05 OVMax= 2.91D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.11956010371505 Delta-E= -0.000008913907 Rises=F Damp=F
DIIS: error= 1.13D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.11956010371505 IErMin= 3 ErrMin= 1.13D-04
ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-07 BMatP= 1.66D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
Coeff-Com: -0.645D-02 0.122D+00 0.885D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.645D-02 0.121D+00 0.885D+00
Gap= 0.269 Goal= None Shift= 0.000
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=5.14D-06 MaxDP=9.21D-05 DE=-8.91D-06 OVMax= 3.97D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.11956063594724 Delta-E= -0.000000532232 Rises=F Damp=F
DIIS: error= 2.39D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.11956063594724 IErMin= 1 ErrMin= 2.39D-06
ErrMax= 2.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 2.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.269 Goal= None Shift= 0.000
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=5.14D-06 MaxDP=9.21D-05 DE=-5.32D-07 OVMax= 1.46D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.11956063595715 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 7.13D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.11956063595715 IErMin= 2 ErrMin= 7.13D-08
ErrMax= 7.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-13 BMatP= 2.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.330D-01 0.103D+01
Coeff: -0.330D-01 0.103D+01
Gap= 0.269 Goal= None Shift= 0.000
Gap= 0.269 Goal= None Shift= 0.000
RMSDP=2.97D-09 MaxDP=5.48D-08 DE=-9.90D-12 OVMax= 2.68D-07
SCF Done: E(UB-LYP) = -1.11956063596 A.U. after 5 cycles
NFock= 5 Conv=0.30D-08 -V/T= 2.2461
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.984826290942D-01 PE=-2.975129054276D+00 EE= 4.969316947987D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:01:02 2021, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.22373391D+02
**** Warning!!: The largest beta MO coefficient is 0.22373391D+02
Leave Link 801 at Wed Jan 20 14:01:02 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 4.941855004582544
Root 2 : 9.654617901171219
Root 3 : 11.740608696962780
Root 4 : 13.587378703265350
Root 5 : 14.097615505107180
Root 6 : 14.895041357481420
Root 7 : 14.895041357496610
Root 8 : 16.913001600249990
Root 9 : 17.620645595982630
Root 10 : 17.620645595998300
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001284346977670
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001229014705089
Root 5 not converged, maximum delta is 0.001058614627961
Root 6 not converged, maximum delta is 0.005304268403036
Root 7 not converged, maximum delta is 0.005304268403037
Root 8 not converged, maximum delta is 0.001949144015769
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.939186425200681 Change is -0.002668579381864
Root 2 : 9.653627412597771 Change is -0.000990488573447
Root 3 : 11.739830549669070 Change is -0.000778147293718
Root 4 : 13.584517079411610 Change is -0.002861623853741
Root 5 : 14.094335590749650 Change is -0.003279914357527
Root 6 : 14.894899766311390 Change is -0.000141591170029
Root 7 : 14.894899766327020 Change is -0.000141591169594
Root 8 : 16.906190214779290 Change is -0.006811385470699
Root 9 : 17.620353763903100 Change is -0.000291832079529
Root 10 : 17.620353763918860 Change is -0.000291832079438
Iteration 3 Dimension 26 NMult 20 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001672007260565
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002394601933528
Root 5 not converged, maximum delta is 0.002360803295896
Root 6 not converged, maximum delta is 0.441788303613359
Root 7 not converged, maximum delta is 0.441788303613366
Root 8 not converged, maximum delta is 0.004125218977114
Root 9 not converged, maximum delta is 0.130492037905693
Root 10 not converged, maximum delta is 0.130492037905695
Excitation Energies [eV] at current iteration:
Root 1 : 4.936392927958143 Change is -0.002793497242538
Root 2 : 9.653599728491988 Change is -0.000027684105783
Root 3 : 11.739830549669060 Change is -0.000000000000006
Root 4 : 13.581106804964040 Change is -0.003410274447566
Root 5 : 14.092666909958220 Change is -0.001668680791426
Root 6 : 14.894871517199200 Change is -0.000028249112194
Root 7 : 14.894871517203720 Change is -0.000028249123299
Root 8 : 16.903286317326460 Change is -0.002903897452835
Root 9 : 17.620352953631780 Change is -0.000000810271322
Root 10 : 17.620352953645920 Change is -0.000000810272942
Iteration 4 Dimension 34 NMult 26 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001452754696575
New state 6 was old state 7
Root 6 not converged, maximum delta is 0.256718592316737
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.256718592316731
Root 8 not converged, maximum delta is 0.001054305125991
Root 9 not converged, maximum delta is 0.015099202469116
Root 10 not converged, maximum delta is 0.015099202469125
Excitation Energies [eV] at current iteration:
Root 1 : 4.935689451759618 Change is -0.000703476198525
Root 2 : 9.653560879749403 Change is -0.000038848742587
Root 3 : 11.739830549669050 Change is -0.000000000000015
Root 4 : 13.580503973348510 Change is -0.000602831615531
Root 5 : 14.092364192600380 Change is -0.000302717357840
Root 6 : 14.894863872815560 Change is -0.000007644388159
Root 7 : 14.894863872822240 Change is -0.000007644376960
Root 8 : 16.902495481279050 Change is -0.000790836047406
Root 9 : 17.620282119177260 Change is -0.000070834454526
Root 10 : 17.620282119192960 Change is -0.000070834452952
Iteration 5 Dimension 40 NMult 34 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.010704327103960
Root 7 not converged, maximum delta is 0.010704327103974
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.935684367490517 Change is -0.000005084269101
Root 2 : 9.653553571377632 Change is -0.000007308371771
Root 3 : 11.739830549669010 Change is -0.000000000000035
Root 4 : 13.580503973348550 Change is 0.000000000000042
Root 5 : 14.092321678342870 Change is -0.000042514257510
Root 6 : 14.894863461398410 Change is -0.000000411417149
Root 7 : 14.894863461405080 Change is -0.000000411417159
Root 8 : 16.902314348256650 Change is -0.000181133022399
Root 9 : 17.620273291625300 Change is -0.000008827551961
Root 10 : 17.620273291642770 Change is -0.000008827550200
Iteration 6 Dimension 42 NMult 40 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.005415659709144
Root 10 not converged, maximum delta is 0.005415659709115
Excitation Energies [eV] at current iteration:
Root 1 : 4.935684367490584 Change is 0.000000000000066
Root 2 : 9.653553571377614 Change is -0.000000000000017
Root 3 : 11.739830549669020 Change is 0.000000000000014
Root 4 : 13.580503973348500 Change is -0.000000000000054
Root 5 : 14.092321678342870 Change is -0.000000000000006
Root 6 : 14.894863431455740 Change is -0.000000029942672
Root 7 : 14.894863431465280 Change is -0.000000029939806
Root 8 : 16.902314348256680 Change is 0.000000000000030
Root 9 : 17.620273191333960 Change is -0.000000100291335
Root 10 : 17.620273191346880 Change is -0.000000100295888
Convergence on energies, max DE= 1.00D-07.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.048 Y2= 0.048 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.022 Y2= 0.022 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.004 Y2= 0.004 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.017 Y2= 0.017 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.5113 2.2840 0.5402
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.4810 0.2313 0.0958
9 1.2079 -0.4078 0.0000 1.6252 0.7016
10 0.4078 1.2079 0.0000 1.6252 0.7016
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5347 0.2859 0.5373
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.3017 0.0910 0.0977
9 -0.6755 0.2280 0.0000 0.5083 0.5233
10 -0.2280 -0.6755 0.0000 0.5083 0.5233
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.2478 -0.7340 0.0000
10 0.7340 -0.2478 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.1621 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8206 -0.8206 -0.6968 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.6556 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.7340 0.2478
10 0.0000 0.0000 0.0000 0.0000 -0.2478 -0.7340
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 211.6439 -211.6439 0.0000 0.0000
10 -211.6439 211.6439 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8081 0.8081 0.5388
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1451 0.1451 0.0967
9 -0.8159 -0.0930 0.0000 0.9089 0.6059
10 -0.0930 -0.8159 0.0000 0.9089 0.6059
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 4.9357 eV 251.20 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.71223
1A -> 4A 0.12517
1B -> 2B 0.71223
1B -> 4B -0.12517
1A <- 2A -0.13902
1B <- 2B 0.13902
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.938177565078
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 9.6536 eV 128.43 nm f=0.5402 <S**2>=0.000
1A -> 2A 0.68687
1A -> 4A 0.19606
1B -> 2B 0.68687
1B -> 4B 0.19606
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.7398 eV 105.61 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70675
1B -> 3B -0.70675
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.5805 eV 91.30 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70580
1B -> 3B 0.70580
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.0923 eV 87.98 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.11460
1A -> 4A 0.69825
1B -> 2B -0.11460
1B -> 4B -0.69825
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.8949 eV 83.24 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.59004
1A -> 6A 0.39059
1B -> 5B 0.58950
1B -> 6B -0.39141
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.8949 eV 83.24 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.39059
1A -> 6A -0.59004
1B -> 5B 0.39141
1B -> 6B 0.58950
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.9023 eV 73.35 nm f=0.0958 <S**2>=0.000
1A -> 2A 0.20617
1A -> 4A -0.68057
1B -> 2B 0.20617
1B -> 4B -0.68057
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.6203 eV 70.36 nm f=0.7016 <S**2>=0.000
1A -> 5A -0.44045
1A -> 6A 0.55350
1B -> 5B -0.43968
1B -> 6B 0.55411
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.6203 eV 70.36 nm f=0.7016 <S**2>=0.000
1A -> 5A 0.55350
1A -> 6A 0.44045
1B -> 5B 0.55411
1B -> 6B 0.43968
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 14:01:10 2021, MaxMem= 33554432 cpu: 7.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 14 2.267671
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.200000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.200000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 696.4654171 696.4654171
Leave Link 202 at Wed Jan 20 14:01:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.4409810072 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:01:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 4.20D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:01:10 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:01:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:01:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.11491807334967
Leave Link 401 at Wed Jan 20 14:01:11 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071919.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.11086800538406
DIIS: error= 3.07D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.11086800538406 IErMin= 1 ErrMin= 3.07D-03
ErrMax= 3.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-04 BMatP= 3.61D-04
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.07D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.567 Goal= None Shift= 0.000
Gap= 1.567 Goal= None Shift= 0.000
GapD= 1.567 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.07D-04 MaxDP=1.96D-03 OVMax= 9.10D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.11095337818421 Delta-E= -0.000085372800 Rises=F Damp=F
DIIS: error= 6.46D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.11095337818421 IErMin= 2 ErrMin= 6.46D-04
ErrMax= 6.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 3.61D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.46D-03
Coeff-Com: 0.128D+00 0.872D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.127D+00 0.873D+00
Gap= 0.254 Goal= None Shift= 0.000
Gap= 0.254 Goal= None Shift= 0.000
RMSDP=3.63D-05 MaxDP=6.80D-04 DE=-8.54D-05 OVMax= 2.67D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.11096074391744 Delta-E= -0.000007365733 Rises=F Damp=F
DIIS: error= 1.01D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.11096074391744 IErMin= 3 ErrMin= 1.01D-04
ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-07 BMatP= 1.33D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
Coeff-Com: -0.612D-02 0.120D+00 0.886D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.612D-02 0.120D+00 0.886D+00
Gap= 0.254 Goal= None Shift= 0.000
Gap= 0.254 Goal= None Shift= 0.000
RMSDP=4.77D-06 MaxDP=8.78D-05 DE=-7.37D-06 OVMax= 3.57D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.11096076334959 Delta-E= -0.000000019432 Rises=F Damp=F
DIIS: error= 1.28D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.11096076334959 IErMin= 1 ErrMin= 1.28D-06
ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.48D-11 BMatP= 8.48D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.254 Goal= None Shift= 0.000
Gap= 0.254 Goal= None Shift= 0.000
RMSDP=4.77D-06 MaxDP=8.78D-05 DE=-1.94D-08 OVMax= 1.15D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.11096076335735 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 7.05D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.11096076335735 IErMin= 2 ErrMin= 7.05D-08
ErrMax= 7.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 8.48D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.490D-01 0.105D+01
Coeff: -0.490D-01 0.105D+01
Gap= 0.254 Goal= None Shift= 0.000
Gap= 0.254 Goal= None Shift= 0.000
RMSDP=9.42D-10 MaxDP=1.22D-08 DE=-7.76D-12 OVMax= 5.37D-08
SCF Done: E(UB-LYP) = -1.11096076336 A.U. after 5 cycles
NFock= 5 Conv=0.94D-09 -V/T= 2.2597
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.819070227206D-01 PE=-2.918778078705D+00 EE= 4.849292854686D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:01:12 2021, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.19359112D+02
**** Warning!!: The largest beta MO coefficient is 0.19359112D+02
Leave Link 801 at Wed Jan 20 14:01:12 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 4.395448654024286
Root 2 : 9.378140911740337
Root 3 : 11.653322626853920
Root 4 : 13.481062493751600
Root 5 : 13.814025367370780
Root 6 : 14.742993556341570
Root 7 : 14.742993556354070
Root 8 : 16.506543576310610
Root 9 : 17.441708011912460
Root 10 : 17.441708011926000
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001698254310420
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.002680002464138
Root 7 not converged, maximum delta is 0.002680002464134
Root 8 not converged, maximum delta is 0.001506272841620
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.394580959864733 Change is -0.000867694159553
Root 2 : 9.377498952735621 Change is -0.000641959004716
Root 3 : 11.651478230953780 Change is -0.001844395900130
Root 4 : 13.480536410617650 Change is -0.000526083133954
Root 5 : 13.812157747134320 Change is -0.001867620236464
Root 6 : 14.742877663714610 Change is -0.000115892626960
Root 7 : 14.742877663727190 Change is -0.000115892626882
Root 8 : 16.502978211368880 Change is -0.003565364941734
Root 9 : 17.441486754747990 Change is -0.000221257164468
Root 10 : 17.441486754761730 Change is -0.000221257164278
Iteration 3 Dimension 24 NMult 20 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001073775306209
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001636417556377
Root 7 not converged, maximum delta is 0.001636417556375
Root 8 not converged, maximum delta is 0.001912572029790
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.394580959864827 Change is 0.000000000000094
Root 2 : 9.377481788899733 Change is -0.000017163835889
Root 3 : 11.650827441315800 Change is -0.000650789637980
Root 4 : 13.480536410617670 Change is 0.000000000000024
Root 5 : 13.812157747134360 Change is 0.000000000000036
Root 6 : 14.742860602204020 Change is -0.000017061510585
Root 7 : 14.742860602216550 Change is -0.000017061510646
Root 8 : 16.501752632831300 Change is -0.001225578537572
Root 9 : 17.441486754484720 Change is -0.000000000263268
Root 10 : 17.441486754498300 Change is -0.000000000263428
Iteration 4 Dimension 28 NMult 24 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.282750252139145
Root 7 not converged, maximum delta is 0.282750252139141
Root 8 not converged, maximum delta is 0.001450881241180
Root 9 not converged, maximum delta is 0.125009898805204
Root 10 not converged, maximum delta is 0.125009898805207
Excitation Energies [eV] at current iteration:
Root 1 : 4.394580959864546 Change is -0.000000000000281
Root 2 : 9.377468790726843 Change is -0.000012998172890
Root 3 : 11.650628749593830 Change is -0.000198691721980
Root 4 : 13.480536410617700 Change is 0.000000000000024
Root 5 : 13.812157747134350 Change is -0.000000000000006
Root 6 : 14.742855072619080 Change is -0.000005529584942
Root 7 : 14.742855072627330 Change is -0.000005529589211
Root 8 : 16.501131409906980 Change is -0.000621222924322
Root 9 : 17.441486754073530 Change is -0.000000000411195
Root 10 : 17.441486754085730 Change is -0.000000000412563
Iteration 5 Dimension 33 NMult 28 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
DSYEVD-2 returned Info= 67 IAlg= 4 N= 33 NDim= 33 NE2= 920721 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.281852292825798
Root 7 not converged, maximum delta is 0.281852292825793
Root 8 not converged, maximum delta is 0.001249096719605
Root 9 not converged, maximum delta is 0.120941254376361
Root 10 not converged, maximum delta is 0.120941254376365
Excitation Energies [eV] at current iteration:
Root 1 : 4.394580959864758 Change is 0.000000000000212
Root 2 : 9.377446195855711 Change is -0.000022594871131
Root 3 : 11.650628749593830 Change is 0.000000000000002
Root 4 : 13.480536410617650 Change is -0.000000000000047
Root 5 : 13.812157747134340 Change is -0.000000000000006
Root 6 : 14.742854697712870 Change is -0.000000374906207
Root 7 : 14.742854697725080 Change is -0.000000374902250
Root 8 : 16.500971031986790 Change is -0.000160377920188
Root 9 : 17.441419531295560 Change is -0.000067222777967
Root 10 : 17.441419531309970 Change is -0.000067222775761
Iteration 6 Dimension 38 NMult 33 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.112305910937975
Root 7 not converged, maximum delta is 0.112305910937971
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.394580959864789 Change is 0.000000000000031
Root 2 : 9.377421479888042 Change is -0.000024715967669
Root 3 : 11.650628749593820 Change is -0.000000000000009
Root 4 : 13.480536410617650 Change is -0.000000000000002
Root 5 : 13.812157747134310 Change is -0.000000000000030
Root 6 : 14.742854674528930 Change is -0.000000023183940
Root 7 : 14.742854674540640 Change is -0.000000023184444
Root 8 : 16.500940144539850 Change is -0.000030887446946
Root 9 : 17.441413858103950 Change is -0.000005673191612
Root 10 : 17.441413858117870 Change is -0.000005673192105
Iteration 7 Dimension 40 NMult 38 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.052509946611721
Root 10 not converged, maximum delta is 0.052509946611741
Excitation Energies [eV] at current iteration:
Root 1 : 4.394580959864808 Change is 0.000000000000019
Root 2 : 9.377421479888033 Change is -0.000000000000008
Root 3 : 11.650628749593830 Change is 0.000000000000008
Root 4 : 13.480536410617660 Change is 0.000000000000012
Root 5 : 13.812157747134340 Change is 0.000000000000030
Root 6 : 14.742854670078320 Change is -0.000000004450614
Root 7 : 14.742854670090310 Change is -0.000000004450330
Root 8 : 16.500940144539890 Change is 0.000000000000039
Root 9 : 17.441413857878450 Change is -0.000000000225502
Root 10 : 17.441413857891820 Change is -0.000000000226043
Iteration 8 Dimension 42 NMult 40 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.394580959866135 Change is 0.000000000001328
Root 2 : 9.377421479887973 Change is -0.000000000000062
Root 3 : 11.650628749593810 Change is -0.000000000000021
Root 4 : 13.480536410617650 Change is -0.000000000000012
Root 5 : 13.812157747134390 Change is 0.000000000000048
Root 6 : 14.742854670078010 Change is -0.000000000000308
Root 7 : 14.742854670089590 Change is -0.000000000000719
Root 8 : 16.500940144539850 Change is -0.000000000000039
Root 9 : 17.441413301643920 Change is -0.000000556234526
Root 10 : 17.441413301656670 Change is -0.000000556235157
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.061 Y2= 0.061 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.026 Y2= 0.026 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 2.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.004 Y2= 0.004 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.018 Y2= 0.018 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.5507 2.4048 0.5525
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.4409 0.1944 0.0786
9 1.2860 -0.0211 0.0000 1.6543 0.7069
10 0.0211 1.2860 0.0000 1.6543 0.7069
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5330 0.2841 0.5496
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.2706 0.0732 0.0805
9 -0.7086 0.0116 0.0000 0.5023 0.5224
10 -0.0116 -0.7086 0.0000 0.5023 0.5224
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.0132 -0.8035 0.0000
10 0.8035 -0.0132 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.2086 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8319 -0.8319 -0.6984 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.6136 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.8035 0.0132
10 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.8035
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 11.9834 -11.9835 0.0000 0.0000
10 -11.9835 11.9834 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8265 0.8265 0.5510
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1193 0.1193 0.0795
9 -0.9113 -0.0002 0.0000 0.9115 0.6077
10 -0.0002 -0.9113 0.0000 0.9115 0.6077
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 4.3946 eV 282.13 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.71716
1A -> 4A 0.12331
1B -> 2B 0.71716
1B -> 4B -0.12331
1A <- 2A -0.15932
1B <- 2B 0.15932
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.949462877678
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 9.3774 eV 132.22 nm f=0.5525 <S**2>=0.000
1A -> 2A 0.68804
1A -> 4A 0.19747
1B -> 2B 0.68804
1B -> 4B 0.19747
1A <- 2A -0.10449
1B <- 2B -0.10449
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.6506 eV 106.42 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70680
1B -> 3B -0.70680
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.4805 eV 91.97 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70573
1B -> 3B 0.70573
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.8122 eV 89.76 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.11069
1A -> 4A 0.69900
1B -> 2B -0.11069
1B -> 4B -0.69900
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.7429 eV 84.10 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.50864
1A -> 6A -0.49196
1B -> 5B -0.50865
1B -> 6B 0.49195
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.7429 eV 84.10 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.49196
1A -> 6A -0.50864
1B -> 5B 0.49195
1B -> 6B 0.50865
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.5009 eV 75.14 nm f=0.0786 <S**2>=0.000
1A -> 2A 0.20909
1A -> 4A -0.68032
1B -> 2B 0.20909
1B -> 4B -0.68032
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.4414 eV 71.09 nm f=0.7069 <S**2>=0.000
1A -> 5A 0.62913
1A -> 6A -0.32337
1B -> 5B 0.62913
1B -> 6B -0.32337
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.4414 eV 71.09 nm f=0.7069 <S**2>=0.000
1A -> 5A 0.32337
1A -> 6A 0.62913
1B -> 5B 0.32337
1B -> 6B 0.62913
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 14:01:21 2021, MaxMem= 33554432 cpu: 8.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 15 2.362158
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.250000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.250000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 641.8625284 641.8625284
Leave Link 202 at Wed Jan 20 14:01:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.4233417669 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:01:22 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 4.93D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:01:22 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:01:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:01:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.10587587458573
Leave Link 401 at Wed Jan 20 14:01:23 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071905.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.10233233003174
DIIS: error= 2.88D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10233233003174 IErMin= 1 ErrMin= 2.88D-03
ErrMax= 2.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-04 BMatP= 3.03D-04
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.88D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.517 Goal= None Shift= 0.000
Gap= 1.517 Goal= None Shift= 0.000
GapD= 1.517 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.03D-04 MaxDP=1.93D-03 OVMax= 8.51D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.10240646910798 Delta-E= -0.000074139076 Rises=F Damp=F
DIIS: error= 5.91D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10240646910798 IErMin= 2 ErrMin= 5.91D-04
ErrMax= 5.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 3.03D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.91D-03
Coeff-Com: 0.126D+00 0.874D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.125D+00 0.875D+00
Gap= 0.239 Goal= None Shift= 0.000
Gap= 0.239 Goal= None Shift= 0.000
RMSDP=3.43D-05 MaxDP=6.61D-04 DE=-7.41D-05 OVMax= 2.44D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.10241255965693 Delta-E= -0.000006090549 Rises=F Damp=F
DIIS: error= 8.99D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.10241255965693 IErMin= 3 ErrMin= 8.99D-05
ErrMax= 8.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-07 BMatP= 1.07D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.583D-02 0.118D+00 0.888D+00
Coeff: -0.583D-02 0.118D+00 0.888D+00
Gap= 0.239 Goal= None Shift= 0.000
Gap= 0.239 Goal= None Shift= 0.000
RMSDP=4.42D-06 MaxDP=8.30D-05 DE=-6.09D-06 OVMax= 3.20D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.10241246992647 Delta-E= 0.000000089730 Rises=F Damp=F
DIIS: error= 1.11D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10241246992647 IErMin= 1 ErrMin= 1.11D-06
ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-11 BMatP= 7.01D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.239 Goal= None Shift= 0.000
Gap= 0.239 Goal= None Shift= 0.000
RMSDP=4.42D-06 MaxDP=8.30D-05 DE= 8.97D-08 OVMax= 1.10D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.10241246993233 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 5.81D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10241246993233 IErMin= 2 ErrMin= 5.81D-08
ErrMax= 5.81D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 7.01D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.267D-01 0.103D+01
Coeff: -0.267D-01 0.103D+01
Gap= 0.239 Goal= None Shift= 0.000
Gap= 0.239 Goal= None Shift= 0.000
RMSDP=3.53D-09 MaxDP=6.96D-08 DE=-5.86D-12 OVMax= 2.46D-07
SCF Done: E(UB-LYP) = -1.10241246993 A.U. after 5 cycles
NFock= 5 Conv=0.35D-08 -V/T= 2.2710
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.673853732338D-01 PE=-2.866552463064D+00 EE= 4.734128530261D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:01:24 2021, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.17230844D+02
**** Warning!!: The largest beta MO coefficient is 0.17230844D+02
Leave Link 801 at Wed Jan 20 14:01:24 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 3.872071434485548
Root 2 : 9.108848419986042
Root 3 : 11.570971693815740
Root 4 : 13.389202270956410
Root 5 : 13.558037963020940
Root 6 : 14.606347560148960
Root 7 : 14.606347560162650
Root 8 : 16.130469724075670
Root 9 : 17.276156103443810
Root 10 : 17.276156103460490
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001196772273786
Root 4 not converged, maximum delta is 0.001063088581494
Root 5 not converged, maximum delta is 0.001514742641449
Root 6 not converged, maximum delta is 0.002292989687287
Root 7 not converged, maximum delta is 0.002292989687289
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.870063763621400 Change is -0.002007670864148
Root 2 : 9.108047021012601 Change is -0.000801398973442
Root 3 : 11.570242937942630 Change is -0.000728755873110
Root 4 : 13.388076547045160 Change is -0.001125723911256
Root 5 : 13.555575982561060 Change is -0.002461980459871
Root 6 : 14.606231665942410 Change is -0.000115894206551
Root 7 : 14.606231665956200 Change is -0.000115894206446
Root 8 : 16.128651375910720 Change is -0.001818348164950
Root 9 : 17.275875830898060 Change is -0.000280272545748
Root 10 : 17.275875830914590 Change is -0.000280272545902
Iteration 3 Dimension 25 NMult 20 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002373338507525
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.004056039730702
Root 10 not converged, maximum delta is 0.004056039730646
Excitation Energies [eV] at current iteration:
Root 1 : 3.870060937385954 Change is -0.000002826235447
Root 2 : 9.108047021012583 Change is -0.000000000000018
Root 3 : 11.569945319906170 Change is -0.000297618036457
Root 4 : 13.386570859791510 Change is -0.001505687253643
Root 5 : 13.555113380592760 Change is -0.000462601968310
Root 6 : 14.606213229692180 Change is -0.000018436250225
Root 7 : 14.606213229706070 Change is -0.000018436250138
Root 8 : 16.128651375910690 Change is -0.000000000000036
Root 9 : 17.275875301993350 Change is -0.000000528904714
Root 10 : 17.275875302009930 Change is -0.000000528904656
Iteration 4 Dimension 28 NMult 25 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.273352573917049
Root 7 not converged, maximum delta is 0.273352573917089
Root 8 has converged.
Root 9 not converged, maximum delta is 0.002896370466739
Root 10 not converged, maximum delta is 0.002896370466778
Excitation Energies [eV] at current iteration:
Root 1 : 3.870060937385890 Change is -0.000000000000063
Root 2 : 9.108047021012592 Change is 0.000000000000009
Root 3 : 11.569945319906170 Change is 0.000000000000000
Root 4 : 13.386350030492910 Change is -0.000220829298599
Root 5 : 13.555113380592750 Change is -0.000000000000006
Root 6 : 14.606213208960590 Change is -0.000000020731589
Root 7 : 14.606213208970870 Change is -0.000000020735199
Root 8 : 16.128651375910690 Change is 0.000000000000009
Root 9 : 17.275824571817390 Change is -0.000050730175960
Root 10 : 17.275824571836500 Change is -0.000050730173428
Iteration 5 Dimension 32 NMult 28 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.158396167491966
Root 7 not converged, maximum delta is 0.158396167491989
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.870060937385805 Change is -0.000000000000085
Root 2 : 9.108047021012583 Change is -0.000000000000009
Root 3 : 11.569945319906170 Change is 0.000000000000000
Root 4 : 13.386350030492910 Change is 0.000000000000000
Root 5 : 13.555113380592740 Change is -0.000000000000012
Root 6 : 14.606208672565430 Change is -0.000004536395167
Root 7 : 14.606208672578910 Change is -0.000004536391959
Root 8 : 16.128651375910680 Change is -0.000000000000015
Root 9 : 17.275814713204680 Change is -0.000009858612707
Root 10 : 17.275814713221420 Change is -0.000009858615084
Iteration 6 Dimension 34 NMult 32 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.143915863123770
Root 10 not converged, maximum delta is 0.143915863123804
Excitation Energies [eV] at current iteration:
Root 1 : 3.870060937385912 Change is 0.000000000000106
Root 2 : 9.108047021012583 Change is 0.000000000000000
Root 3 : 11.569945319906130 Change is -0.000000000000042
Root 4 : 13.386350030492900 Change is -0.000000000000012
Root 5 : 13.555113380592790 Change is 0.000000000000048
Root 6 : 14.606208280854820 Change is -0.000000391710607
Root 7 : 14.606208280870940 Change is -0.000000391707973
Root 8 : 16.128651375910690 Change is 0.000000000000012
Root 9 : 17.275814711859830 Change is -0.000000001344857
Root 10 : 17.275814711874500 Change is -0.000000001346923
Iteration 7 Dimension 36 NMult 34 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.002363463980898
Root 7 not converged, maximum delta is 0.002363463980934
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.870060937385826 Change is -0.000000000000085
Root 2 : 9.108047021012574 Change is -0.000000000000009
Root 3 : 11.569945319906140 Change is 0.000000000000014
Root 4 : 13.386350030492900 Change is 0.000000000000000
Root 5 : 13.555113380592730 Change is -0.000000000000060
Root 6 : 14.606208280827250 Change is -0.000000000027570
Root 7 : 14.606208280839860 Change is -0.000000000031072
Root 8 : 16.128651375910730 Change is 0.000000000000039
Root 9 : 17.275814029032220 Change is -0.000000682827606
Root 10 : 17.275814029047220 Change is -0.000000682827276
Convergence on energies, max DE= 6.83D-07.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.078 Y2= 0.078 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.031 Y2= 0.031 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.004 Y2= 0.004 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.019 Y2= 0.019 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.5882 2.5223 0.5628
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.4006 0.1605 0.0634
9 1.2757 0.2326 0.0000 1.6816 0.7117
10 -0.2326 1.2757 0.0000 1.6816 0.7117
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5302 0.2811 0.5598
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.2410 0.0581 0.0653
9 -0.6931 -0.1264 0.0000 0.4964 0.5213
10 0.1264 -0.6931 0.0000 0.4964 0.5213
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.1493 -0.8187 0.0000
10 0.8187 0.1493 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.2523 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8402 -0.8402 -0.7062 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.5692 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.8187 -0.1493
10 0.0000 0.0000 0.0000 0.0000 0.1493 -0.8187
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 -134.6765 134.6765 0.0000 0.0000
10 134.6765 -134.6765 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8420 0.8420 0.5613
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0965 0.0965 0.0644
9 -0.8843 -0.0294 0.0000 0.9137 0.6091
10 -0.0294 -0.8843 0.0000 0.9137 0.6091
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 3.8701 eV 320.37 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.72351
1A -> 4A 0.12179
1B -> 2B 0.72351
1B -> 4B -0.12179
1A <- 2A -0.18329
1B <- 2B 0.18329
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.960190341237
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 9.1080 eV 136.13 nm f=0.5628 <S**2>=0.000
1A -> 2A 0.68980
1A -> 4A 0.19755
1B -> 2B 0.68980
1B -> 4B 0.19755
1A <- 2A -0.11546
1B <- 2B -0.11546
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.5699 eV 107.16 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70682
1B -> 3B -0.70682
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.3864 eV 92.62 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70577
1B -> 3B 0.70577
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.5551 eV 91.47 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.10680
1A -> 4A 0.69963
1B -> 2B -0.10680
1B -> 4B -0.69963
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.6062 eV 84.88 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70647
1B -> 6B -0.70647
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.6062 eV 84.88 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70647
1B -> 5B 0.70647
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.1287 eV 76.87 nm f=0.0634 <S**2>=0.000
1A -> 2A 0.21057
1A -> 4A -0.68026
1B -> 2B 0.21057
1B -> 4B -0.68026
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.2758 eV 71.77 nm f=0.7117 <S**2>=0.000
1A -> 5A 0.61300
1A -> 6A 0.35302
1B -> 5B 0.35295
1B -> 6B 0.61304
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.2758 eV 71.77 nm f=0.7117 <S**2>=0.000
1A -> 5A -0.35302
1A -> 6A 0.61300
1B -> 5B 0.61304
1B -> 6B -0.35295
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 14:01:33 2021, MaxMem= 33554432 cpu: 7.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 16 2.456644
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.300000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.300000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 593.4379885 593.4379885
Leave Link 202 at Wed Jan 20 14:01:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.4070593912 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:01:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 5.70D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:01:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:01:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.09706373574554
Leave Link 401 at Wed Jan 20 14:01:34 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071905.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.09391533483829
DIIS: error= 2.72D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.09391533483829 IErMin= 1 ErrMin= 2.72D-03
ErrMax= 2.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-04 BMatP= 2.55D-04
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.72D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.475 Goal= None Shift= 0.000
Gap= 1.475 Goal= None Shift= 0.000
GapD= 1.475 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.93D-05 MaxDP=1.90D-03 OVMax= 7.96D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.09397975053719 Delta-E= -0.000064415699 Rises=F Damp=F
DIIS: error= 5.41D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.09397975053719 IErMin= 2 ErrMin= 5.41D-04
ErrMax= 5.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-06 BMatP= 2.55D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.41D-03
Coeff-Com: 0.124D+00 0.876D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.123D+00 0.877D+00
Gap= 0.224 Goal= None Shift= 0.000
Gap= 0.224 Goal= None Shift= 0.000
RMSDP=3.25D-05 MaxDP=6.39D-04 DE=-6.44D-05 OVMax= 2.23D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.09398479103410 Delta-E= -0.000005040497 Rises=F Damp=F
DIIS: error= 8.03D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.09398479103410 IErMin= 3 ErrMin= 8.03D-05
ErrMax= 8.03D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-07 BMatP= 8.63D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.560D-02 0.115D+00 0.890D+00
Coeff: -0.560D-02 0.115D+00 0.890D+00
Gap= 0.224 Goal= None Shift= 0.000
Gap= 0.224 Goal= None Shift= 0.000
RMSDP=4.09D-06 MaxDP=7.81D-05 DE=-5.04D-06 OVMax= 2.87D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.09398528153195 Delta-E= -0.000000490498 Rises=F Damp=F
DIIS: error= 9.64D-07 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.09398528153195 IErMin= 1 ErrMin= 9.64D-07
ErrMax= 9.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-11 BMatP= 2.73D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.224 Goal= None Shift= 0.000
Gap= 0.224 Goal= None Shift= 0.000
RMSDP=4.09D-06 MaxDP=7.81D-05 DE=-4.90D-07 OVMax= 9.22D-07
Cycle 5 Pass 1 IDiag 1:
E= -1.09398528153510 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 2.57D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.09398528153510 IErMin= 2 ErrMin= 2.57D-08
ErrMax= 2.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-14 BMatP= 2.73D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.131D-01 0.101D+01
Coeff: -0.131D-01 0.101D+01
Gap= 0.224 Goal= None Shift= 0.000
Gap= 0.224 Goal= None Shift= 0.000
RMSDP=1.92D-09 MaxDP=4.63D-08 DE=-3.14D-12 OVMax= 9.19D-08
SCF Done: E(UB-LYP) = -1.09398528154 A.U. after 5 cycles
NFock= 5 Conv=0.19D-08 -V/T= 2.2799
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.547188200478D-01 PE=-2.818116385022D+00 EE= 4.623528922164D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:01:35 2021, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.16364643D+02
**** Warning!!: The largest beta MO coefficient is 0.16364643D+02
Leave Link 801 at Wed Jan 20 14:01:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 3.361208262986806
Root 2 : 8.846153721401604
Root 3 : 11.497573198752260
Root 4 : 13.300265125545610
Root 5 : 13.321238142583770
Root 6 : 14.484139623473280
Root 7 : 14.484139623487180
Root 8 : 15.785257891600940
Root 9 : 17.123169461780700
Root 10 : 17.123169461798500
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001504221400394
Root 3 not converged, maximum delta is 0.001787316074897
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002587169377649
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.358502629815663 Change is -0.002705633171143
Root 2 : 8.844890808427442 Change is -0.001262912974162
Root 3 : 11.496587412962160 Change is -0.000985785790101
Root 4 : 13.299640025031830 Change is -0.000625100513779
Root 5 : 13.320553179657250 Change is -0.000684962926524
Root 6 : 14.484035624054250 Change is -0.000103999419023
Root 7 : 14.484035624068130 Change is -0.000103999419056
Root 8 : 15.782880368426140 Change is -0.002377523174802
Root 9 : 17.122923457834730 Change is -0.000246003945973
Root 10 : 17.122923457852120 Change is -0.000246003946378
Iteration 3 Dimension 23 NMult 20 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001240135594564
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.002103913399727
Root 7 not converged, maximum delta is 0.002103913399731
Root 8 not converged, maximum delta is 0.001411651436223
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.358502629815761 Change is 0.000000000000098
Root 2 : 8.844336092999901 Change is -0.000554715427541
Root 3 : 11.496351320622320 Change is -0.000236092339836
Root 4 : 13.299640025031860 Change is 0.000000000000026
Root 5 : 13.320553179657250 Change is 0.000000000000000
Root 6 : 14.484035624054230 Change is -0.000000000000027
Root 7 : 14.484035624068040 Change is -0.000000000000091
Root 8 : 15.781966750376130 Change is -0.000913618050014
Root 9 : 17.122923457834870 Change is 0.000000000000136
Root 10 : 17.122923457852410 Change is 0.000000000000290
Iteration 4 Dimension 27 NMult 23 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.446459861411100
Root 7 not converged, maximum delta is 0.446459861411105
Root 8 not converged, maximum delta is 0.001334169473829
Root 9 not converged, maximum delta is 0.050772652719807
Root 10 not converged, maximum delta is 0.050772652719798
Excitation Energies [eV] at current iteration:
Root 1 : 3.358502629815393 Change is -0.000000000000367
Root 2 : 8.844299716127509 Change is -0.000036376872393
Root 3 : 11.496351320622330 Change is 0.000000000000008
Root 4 : 13.299640025031990 Change is 0.000000000000136
Root 5 : 13.320553179657240 Change is -0.000000000000008
Root 6 : 14.484024012793460 Change is -0.000011611260764
Root 7 : 14.484024012796560 Change is -0.000011611271471
Root 8 : 15.781594588418420 Change is -0.000372161957710
Root 9 : 17.122923376892700 Change is -0.000000080942164
Root 10 : 17.122923376910310 Change is -0.000000080942098
Iteration 5 Dimension 32 NMult 27 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.395501074018765
Root 7 not converged, maximum delta is 0.395501074018769
Root 8 not converged, maximum delta is 0.001293344076930
Root 9 not converged, maximum delta is 0.079833620098278
Root 10 not converged, maximum delta is 0.079833620098272
Excitation Energies [eV] at current iteration:
Root 1 : 3.358502629815712 Change is 0.000000000000318
Root 2 : 8.844299532093775 Change is -0.000000184033734
Root 3 : 11.496351320622300 Change is -0.000000000000029
Root 4 : 13.299640025031820 Change is -0.000000000000174
Root 5 : 13.320553179657250 Change is 0.000000000000008
Root 6 : 14.484022168300920 Change is -0.000001844492536
Root 7 : 14.484022168314790 Change is -0.000001844481778
Root 8 : 15.781407282073390 Change is -0.000187306345025
Root 9 : 17.122877240410140 Change is -0.000046136482559
Root 10 : 17.122877240428450 Change is -0.000046136481859
Iteration 6 Dimension 37 NMult 32 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.094666323908543
Root 7 not converged, maximum delta is 0.094666323908518
Root 8 has converged.
Root 9 not converged, maximum delta is 0.001680442385292
Root 10 not converged, maximum delta is 0.001680442385268
Excitation Energies [eV] at current iteration:
Root 1 : 3.358502629815761 Change is 0.000000000000049
Root 2 : 8.844296839944507 Change is -0.000002692149268
Root 3 : 11.496351320622290 Change is -0.000000000000015
Root 4 : 13.299640025031800 Change is -0.000000000000018
Root 5 : 13.320553179657260 Change is 0.000000000000012
Root 6 : 14.484021651314450 Change is -0.000000516986479
Root 7 : 14.484021651327410 Change is -0.000000516987376
Root 8 : 15.781385081964370 Change is -0.000022200109023
Root 9 : 17.122867859415230 Change is -0.000009380994915
Root 10 : 17.122867859433100 Change is -0.000009380995347
Iteration 7 Dimension 41 NMult 37 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.471477345324343
Root 7 not converged, maximum delta is 0.471477345324318
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.358502629815687 Change is -0.000000000000073
Root 2 : 8.844296839944551 Change is 0.000000000000045
Root 3 : 11.496351320622340 Change is 0.000000000000050
Root 4 : 13.299640025031830 Change is 0.000000000000030
Root 5 : 13.320553179657260 Change is 0.000000000000000
Root 6 : 14.484021631617180 Change is -0.000000019697262
Root 7 : 14.484021631621460 Change is -0.000000019705947
Root 8 : 15.781385081964340 Change is -0.000000000000030
Root 9 : 17.122867151917120 Change is -0.000000707498108
Root 10 : 17.122867151935060 Change is -0.000000707498039
Iteration 8 Dimension 43 NMult 41 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.368149045173991
Root 10 not converged, maximum delta is 0.368149045174073
Excitation Energies [eV] at current iteration:
Root 1 : 3.358502629815761 Change is 0.000000000000073
Root 2 : 8.844296839944498 Change is -0.000000000000054
Root 3 : 11.496351320622340 Change is 0.000000000000000
Root 4 : 13.299640025031830 Change is 0.000000000000000
Root 5 : 13.320553179657280 Change is 0.000000000000024
Root 6 : 14.484021630667070 Change is -0.000000000950112
Root 7 : 14.484021630668580 Change is -0.000000000952882
Root 8 : 15.781385081964290 Change is -0.000000000000048
Root 9 : 17.122867151701240 Change is -0.000000000215874
Root 10 : 17.122867151713280 Change is -0.000000000221789
Iteration 9 Dimension 45 NMult 43 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.019078897754200
Root 7 not converged, maximum delta is 0.019078897754120
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.358502629815712 Change is -0.000000000000049
Root 2 : 8.844296839944525 Change is 0.000000000000027
Root 3 : 11.496351320622330 Change is -0.000000000000006
Root 4 : 13.299640025031870 Change is 0.000000000000044
Root 5 : 13.320553179657250 Change is -0.000000000000036
Root 6 : 14.484021630663240 Change is -0.000000000003828
Root 7 : 14.484021630668220 Change is -0.000000000000363
Root 8 : 15.781385081964350 Change is 0.000000000000063
Root 9 : 17.122867127603160 Change is -0.000000024098082
Root 10 : 17.122867127615520 Change is -0.000000024097756
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.102 Y2= 0.102 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.037 Y2= 0.037 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.003 Y2= 0.003 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.005 Y2= 0.005 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.020 Y2= 0.020 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.6229 2.6338 0.5707
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.3569 0.1273 0.0492
9 1.2062 0.5022 0.0000 1.7072 0.7162
10 -0.5022 1.2062 0.0000 1.7072 0.7162
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5260 0.2767 0.5676
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.2109 0.0445 0.0511
9 -0.6467 -0.2693 0.0000 0.4907 0.5199
10 0.2693 -0.6467 0.0000 0.4907 0.5199
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.3307 -0.7944 0.0000
10 0.7944 0.3307 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.2922 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8502 -0.8502 -0.7057 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.5180 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.7944 -0.3307
10 0.0000 0.0000 0.0000 0.0000 0.3307 -0.7944
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 -282.1167 282.1167 0.0000 0.0000
10 282.1167 -282.1167 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8537 0.8537 0.5691
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0752 0.0752 0.0502
9 -0.7801 -0.1352 0.0000 0.9153 0.6102
10 -0.1352 -0.7801 0.0000 0.9153 0.6102
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 3.3585 eV 369.17 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.73206
1A -> 4A 0.12094
1B -> 2B 0.73206
1B -> 4B -0.12094
1A <- 2A -0.21247
1B <- 2B 0.21247
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.970562575544
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 8.8443 eV 140.19 nm f=0.5707 <S**2>=0.000
1A -> 2A 0.69228
1A -> 4A 0.19625
1B -> 2B 0.69228
1B -> 4B 0.19625
1A <- 2A -0.12684
1B <- 2B -0.12684
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.4964 eV 107.85 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70684
1B -> 3B -0.70684
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.2996 eV 93.22 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70562
1B -> 3B 0.70562
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.3206 eV 93.08 nm f=0.0000 <S**2>=2.000
1A -> 2A 0.10297
1A -> 4A 0.70025
1B -> 2B -0.10297
1B -> 4B -0.70025
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.4840 eV 85.60 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.37912
1A -> 6A 0.59754
1B -> 5B -0.59753
1B -> 6B -0.37914
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.4840 eV 85.60 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.59754
1A -> 6A 0.37912
1B -> 5B -0.37914
1B -> 6B 0.59753
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.7814 eV 78.56 nm f=0.0492 <S**2>=0.000
1A -> 2A 0.21110
1A -> 4A -0.68085
1B -> 2B 0.21110
1B -> 4B -0.68085
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.1229 eV 72.41 nm f=0.7162 <S**2>=0.000
1A -> 5A 0.31921
1A -> 6A 0.63127
1B -> 5B 0.63126
1B -> 6B 0.31923
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.1229 eV 72.41 nm f=0.7162 <S**2>=0.000
1A -> 5A 0.63127
1A -> 6A -0.31921
1B -> 5B -0.31923
1B -> 6B 0.63126
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 14:01:46 2021, MaxMem= 33554432 cpu: 9.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 17 2.551130
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.350000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.350000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 550.2936629 550.2936629
Leave Link 202 at Wed Jan 20 14:01:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.3919831175 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:01:46 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 6.51D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:01:47 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:01:47 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:01:47 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.08851561275559
Leave Link 401 at Wed Jan 20 14:01:48 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071905.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.08567082416596
DIIS: error= 2.57D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.08567082416596 IErMin= 1 ErrMin= 2.57D-03
ErrMax= 2.57D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-04 BMatP= 2.15D-04
IDIUse=3 WtCom= 9.74D-01 WtEn= 2.57D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.443 Goal= None Shift= 0.000
Gap= 1.443 Goal= None Shift= 0.000
GapD= 1.443 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.52D-05 MaxDP=1.86D-03 OVMax= 7.44D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.08572679271064 Delta-E= -0.000055968545 Rises=F Damp=F
DIIS: error= 4.94D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.08572679271064 IErMin= 2 ErrMin= 4.94D-04
ErrMax= 4.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-06 BMatP= 2.15D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.94D-03
Coeff-Com: 0.122D+00 0.878D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.121D+00 0.879D+00
Gap= 0.211 Goal= None Shift= 0.000
Gap= 0.211 Goal= None Shift= 0.000
RMSDP=3.07D-05 MaxDP=6.15D-04 DE=-5.60D-05 OVMax= 2.04D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.08573096733421 Delta-E= -0.000004174624 Rises=F Damp=F
DIIS: error= 7.17D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.08573096733421 IErMin= 3 ErrMin= 7.17D-05
ErrMax= 7.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 6.97D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.543D-02 0.113D+00 0.893D+00
Coeff: -0.543D-02 0.113D+00 0.893D+00
Gap= 0.211 Goal= None Shift= 0.000
Gap= 0.211 Goal= None Shift= 0.000
RMSDP=3.78D-06 MaxDP=7.30D-05 DE=-4.17D-06 OVMax= 2.57D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.08573166950890 Delta-E= -0.000000702175 Rises=F Damp=F
DIIS: error= 3.81D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.08573166950890 IErMin= 1 ErrMin= 3.81D-06
ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-10 BMatP= 3.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.211 Goal= None Shift= 0.000
Gap= 0.211 Goal= None Shift= 0.000
RMSDP=3.78D-06 MaxDP=7.30D-05 DE=-7.02D-07 OVMax= 1.30D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.08573166952293 Delta-E= -0.000000000014 Rises=F Damp=F
DIIS: error= 8.65D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.08573166952293 IErMin= 2 ErrMin= 8.65D-08
ErrMax= 8.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-13 BMatP= 3.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.273D-01 0.103D+01
Coeff: -0.273D-01 0.103D+01
Gap= 0.211 Goal= None Shift= 0.000
Gap= 0.211 Goal= None Shift= 0.000
RMSDP=2.47D-09 MaxDP=4.12D-08 DE=-1.40D-11 OVMax= 5.04D-08
SCF Done: E(UB-LYP) = -1.08573166952 A.U. after 5 cycles
NFock= 5 Conv=0.25D-08 -V/T= 2.2868
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.437303018117D-01 PE=-2.773167475700D+00 EE= 4.517223868914D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:01:49 2021, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.15527628D+02
**** Warning!!: The largest beta MO coefficient is 0.15527628D+02
Leave Link 801 at Wed Jan 20 14:01:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
New state 4 was old state 5
New state 5 was old state 4
Excitation Energies [eV] at current iteration:
Root 1 : 2.857712654575284
Root 2 : 8.588020140981760
Root 3 : 11.430380096227070
Root 4 : 13.106261429244680
Root 5 : 13.220206213700840
Root 6 : 14.375409649928360
Root 7 : 14.375409649942420
Root 8 : 15.461722420673550
Root 9 : 16.982098128511590
Root 10 : 16.982098128529160
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001565614712581
Root 4 not converged, maximum delta is 0.001186861651530
Root 5 not converged, maximum delta is 0.001362530053438
Root 6 not converged, maximum delta is 0.003241454742818
Root 7 not converged, maximum delta is 0.003241454742818
Root 8 has converged.
Root 9 not converged, maximum delta is 0.001568915596881
Root 10 not converged, maximum delta is 0.001568915596883
Excitation Energies [eV] at current iteration:
Root 1 : 2.852800939825395 Change is -0.004911714749890
Root 2 : 8.587795880669082 Change is -0.000224260312677
Root 3 : 11.429567813921850 Change is -0.000812282305221
Root 4 : 13.105320654546800 Change is -0.000940774697882
Root 5 : 13.219084238099140 Change is -0.001121975601700
Root 6 : 14.375321219768740 Change is -0.000088430159626
Root 7 : 14.375321219782960 Change is -0.000088430159463
Root 8 : 15.461191515352160 Change is -0.000530905321386
Root 9 : 16.981877529274680 Change is -0.000220599236915
Root 10 : 16.981877529291940 Change is -0.000220599237220
Iteration 3 Dimension 27 NMult 20 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
DSYEVD-2 returned Info= 55 IAlg= 4 N= 27 NDim= 27 NE2= 1125326 trying DSYEV.
Root 1 not converged, maximum delta is 0.001080351754881
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001439344744496
Root 5 not converged, maximum delta is 0.002649894621929
Root 6 not converged, maximum delta is 0.010589795009269
Root 7 not converged, maximum delta is 0.010589795009264
Root 8 has converged.
Root 9 not converged, maximum delta is 0.001051824617767
Root 10 not converged, maximum delta is 0.001051824617764
Excitation Energies [eV] at current iteration:
Root 1 : 2.851331050983228 Change is -0.001469888842166
Root 2 : 8.587795880669056 Change is -0.000000000000027
Root 3 : 11.429303423917640 Change is -0.000264390004207
Root 4 : 13.104821587389860 Change is -0.000499067156945
Root 5 : 13.217800648957260 Change is -0.001283589141884
Root 6 : 14.375317774154950 Change is -0.000003445613791
Root 7 : 14.375317774168820 Change is -0.000003445614139
Root 8 : 15.461191515352140 Change is -0.000000000000018
Root 9 : 16.981834570074460 Change is -0.000042959200222
Root 10 : 16.981834570092190 Change is -0.000042959199751
Iteration 4 Dimension 34 NMult 27 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 not converged, maximum delta is 0.002537458865103
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001637653104157
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.062434832846768
Root 10 not converged, maximum delta is 0.062434832846775
Excitation Energies [eV] at current iteration:
Root 1 : 2.842793400203057 Change is -0.008537650780172
Root 2 : 8.587795880669063 Change is 0.000000000000008
Root 3 : 11.429303423917690 Change is 0.000000000000042
Root 4 : 13.104666188661560 Change is -0.000155398728298
Root 5 : 13.217392446372800 Change is -0.000408202584460
Root 6 : 14.375316986608660 Change is -0.000000787546286
Root 7 : 14.375316986622740 Change is -0.000000787546081
Root 8 : 15.461191515352170 Change is 0.000000000000027
Root 9 : 16.981825418880240 Change is -0.000009151194213
Root 10 : 16.981825418897270 Change is -0.000009151194920
Iteration 5 Dimension 38 NMult 34 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001011444934088
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.002216639967233
Root 6 not converged, maximum delta is 0.055981551019448
Root 7 not converged, maximum delta is 0.055981551019443
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.841582188587870 Change is -0.001211211615187
Root 2 : 8.587795880669100 Change is 0.000000000000038
Root 3 : 11.429303423917640 Change is -0.000000000000042
Root 4 : 13.104653351495770 Change is -0.000012837165789
Root 5 : 13.217187283001360 Change is -0.000205163371435
Root 6 : 14.375316986608820 Change is 0.000000000000160
Root 7 : 14.375316986622550 Change is -0.000000000000196
Root 8 : 15.461191515352140 Change is -0.000000000000033
Root 9 : 16.981824728138470 Change is -0.000000690741774
Root 10 : 16.981824728156030 Change is -0.000000690741239
Iteration 6 Dimension 42 NMult 38 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.035322912254760
Root 10 not converged, maximum delta is 0.035322912254759
Excitation Energies [eV] at current iteration:
Root 1 : 2.841244306189355 Change is -0.000337882398514
Root 2 : 8.587795880669072 Change is -0.000000000000029
Root 3 : 11.429303423917650 Change is 0.000000000000006
Root 4 : 13.104645689554160 Change is -0.000007661941609
Root 5 : 13.217169999914080 Change is -0.000017283087286
Root 6 : 14.375316819144830 Change is -0.000000167463994
Root 7 : 14.375316819157650 Change is -0.000000167464892
Root 8 : 15.461191515352090 Change is -0.000000000000042
Root 9 : 16.981824728138590 Change is 0.000000000000121
Root 10 : 16.981824728155570 Change is -0.000000000000462
Iteration 7 Dimension 44 NMult 42 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.096680342085147
Root 7 not converged, maximum delta is 0.096680342085149
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.841244306187764 Change is -0.000000000001591
Root 2 : 8.587795880668919 Change is -0.000000000000153
Root 3 : 11.429303423917560 Change is -0.000000000000086
Root 4 : 13.104645689554410 Change is 0.000000000000251
Root 5 : 13.217169999914080 Change is 0.000000000000006
Root 6 : 14.375316819141180 Change is -0.000000000003649
Root 7 : 14.375316819158950 Change is 0.000000000001299
Root 8 : 15.461191515351920 Change is -0.000000000000178
Root 9 : 16.981824709029350 Change is -0.000000019109238
Root 10 : 16.981824709045900 Change is -0.000000019109673
Iteration 8 Dimension 46 NMult 44 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.088620647533857
Root 10 not converged, maximum delta is 0.088620647533857
Excitation Energies [eV] at current iteration:
Root 1 : 2.841244306189529 Change is 0.000000000001765
Root 2 : 8.587795880669043 Change is 0.000000000000124
Root 3 : 11.429303423917660 Change is 0.000000000000094
Root 4 : 13.104645689554150 Change is -0.000000000000263
Root 5 : 13.217169999914100 Change is 0.000000000000012
Root 6 : 14.375316797236600 Change is -0.000000021904577
Root 7 : 14.375316797249790 Change is -0.000000021909166
Root 8 : 15.461191515352160 Change is 0.000000000000248
Root 9 : 16.981824709028500 Change is -0.000000000000855
Root 10 : 16.981824709046150 Change is 0.000000000000260
Iteration 9 Dimension 48 NMult 46 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.015551318592170
Root 7 not converged, maximum delta is 0.015551318592172
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.841244306189442 Change is -0.000000000000087
Root 2 : 8.587795880668997 Change is -0.000000000000047
Root 3 : 11.429303423917640 Change is -0.000000000000014
Root 4 : 13.104645689554170 Change is 0.000000000000024
Root 5 : 13.217169999914120 Change is 0.000000000000020
Root 6 : 14.375316797236680 Change is 0.000000000000085
Root 7 : 14.375316797250520 Change is 0.000000000000731
Root 8 : 15.461191515352120 Change is -0.000000000000042
Root 9 : 16.981824706554770 Change is -0.000000002473731
Root 10 : 16.981824706572430 Change is -0.000000002473728
Iteration 10 Dimension 50 NMult 48 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.099188553703629
Root 10 not converged, maximum delta is 0.099188553703625
Excitation Energies [eV] at current iteration:
Root 1 : 2.841244306189442 Change is 0.000000000000000
Root 2 : 8.587795880669150 Change is 0.000000000000153
Root 3 : 11.429303423917470 Change is -0.000000000000174
Root 4 : 13.104645689554170 Change is 0.000000000000000
Root 5 : 13.217169999914130 Change is 0.000000000000012
Root 6 : 14.375316797062730 Change is -0.000000000173950
Root 7 : 14.375316797077110 Change is -0.000000000173406
Root 8 : 15.461191515352110 Change is -0.000000000000006
Root 9 : 16.981824706555090 Change is 0.000000000000320
Root 10 : 16.981824706571990 Change is -0.000000000000441
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.141 Y2= 0.141 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.043 Y2= 0.043 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1=-1.44D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.022 Y2= 0.022 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.6555 2.7408 0.5767
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.3145 0.0989 0.0375
9 1.2582 -0.3848 0.0000 1.7312 0.7203
10 0.3848 1.2582 0.0000 1.7312 0.7203
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5210 0.2715 0.5734
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1829 0.0335 0.0393
9 -0.6661 0.2037 0.0000 0.4852 0.5183
10 -0.2037 -0.6661 0.0000 0.4852 0.5183
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.2598 -0.8496 0.0000
10 0.8496 -0.2598 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.3292 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8561 -0.8561 -0.7202 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.4666 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.8496 0.2598
10 0.0000 0.0000 0.0000 0.0000 -0.2598 -0.8496
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 231.2036 -231.2036 0.0000 0.0000
10 -231.2036 231.2036 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8625 0.8625 0.5750
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0575 0.0575 0.0383
9 -0.8381 -0.0784 0.0000 0.9165 0.6110
10 -0.0784 -0.8381 0.0000 0.9165 0.6110
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 2.8412 eV 436.37 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.74466
1A -> 4A 0.12096
1B -> 2B 0.74466
1B -> 4B -0.12096
1A <- 2A -0.25110
1B <- 2B 0.25110
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.981317857982
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 8.5878 eV 144.37 nm f=0.5767 <S**2>=0.000
1A -> 2A 0.69515
1A -> 4A 0.19411
1B -> 2B 0.69515
1B -> 4B 0.19411
1A <- 2A -0.13862
1B <- 2B -0.13862
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.4293 eV 108.48 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70687
1B -> 3B -0.70687
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 13.1046 eV 94.61 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70079
1B -> 4B -0.70079
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 13.2172 eV 93.81 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70587
1B -> 3B 0.70587
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.3753 eV 86.25 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.10000
1A -> 6A 0.70058
1B -> 6B -0.70063
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.3753 eV 86.25 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70058
1A -> 6A -0.10000
1B -> 5B 0.70063
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.4612 eV 80.19 nm f=0.0375 <S**2>=0.000
1A -> 2A 0.21050
1A -> 4A -0.68150
1B -> 2B 0.21050
1B -> 4B -0.68150
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.9818 eV 73.01 nm f=0.7203 <S**2>=0.000
1A -> 5A -0.31428
1A -> 6A 0.63375
1B -> 5B -0.31397
1B -> 6B 0.63390
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.9818 eV 73.01 nm f=0.7203 <S**2>=0.000
1A -> 5A 0.63375
1A -> 6A 0.31428
1B -> 5B 0.63390
1B -> 6B 0.31397
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 18 2.645617
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.400000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.400000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 511.6888778 511.6888778
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.3779837204 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
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(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= 70 RedAO= T EigKep= 7.34D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:02:01 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:02:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:02:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.08025478065608
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071905.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.07763838081903
DIIS: error= 2.43D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.07763838081903 IErMin= 1 ErrMin= 2.43D-03
ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 1.82D-04
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.421 Goal= None Shift= 0.000
Gap= 1.421 Goal= None Shift= 0.000
GapD= 1.421 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.10D-05 MaxDP=1.81D-03 OVMax= 6.95D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.07768701060985 Delta-E= -0.000048629791 Rises=F Damp=F
DIIS: error= 4.49D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.07768701060985 IErMin= 2 ErrMin= 4.49D-04
ErrMax= 4.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-06 BMatP= 1.82D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03
Coeff-Com: 0.120D+00 0.880D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.119D+00 0.881D+00
Gap= 0.198 Goal= None Shift= 0.000
Gap= 0.198 Goal= None Shift= 0.000
RMSDP=2.91D-05 MaxDP=5.90D-04 DE=-4.86D-05 OVMax= 1.87D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.07769047111936 Delta-E= -0.000003460510 Rises=F Damp=F
DIIS: error= 6.37D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.07769047111936 IErMin= 3 ErrMin= 6.37D-05
ErrMax= 6.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-07 BMatP= 5.64D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.529D-02 0.110D+00 0.895D+00
Coeff: -0.529D-02 0.110D+00 0.895D+00
Gap= 0.198 Goal= None Shift= 0.000
Gap= 0.198 Goal= None Shift= 0.000
RMSDP=3.48D-06 MaxDP=6.78D-05 DE=-3.46D-06 OVMax= 2.30D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.07769061627983 Delta-E= -0.000000145160 Rises=F Damp=F
DIIS: error= 7.36D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.07769061627983 IErMin= 1 ErrMin= 7.36D-06
ErrMax= 7.36D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 1.18D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.198 Goal= None Shift= 0.000
Gap= 0.198 Goal= None Shift= 0.000
RMSDP=3.48D-06 MaxDP=6.78D-05 DE=-1.45D-07 OVMax= 2.26D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.07769061631810 Delta-E= -0.000000000038 Rises=F Damp=F
DIIS: error= 1.82D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.07769061631810 IErMin= 2 ErrMin= 1.82D-07
ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-13 BMatP= 1.18D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.248D-01 0.102D+01
Coeff: -0.248D-01 0.102D+01
Gap= 0.198 Goal= None Shift= 0.000
Gap= 0.198 Goal= None Shift= 0.000
RMSDP=5.98D-09 MaxDP=8.46D-08 DE=-3.83D-11 OVMax= 2.85D-07
SCF Done: E(UB-LYP) = -1.07769061632 A.U. after 5 cycles
NFock= 5 Conv=0.60D-08 -V/T= 2.2918
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.342605512419D-01 PE=-2.731431823262D+00 EE= 4.414969352804D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.14723795D+02
**** Warning!!: The largest beta MO coefficient is 0.14723795D+02
Leave Link 801 at Wed Jan 20 14:02:02 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.329216429484140
Root 2 : 8.338313429695173
Root 3 : 11.369162144553770
Root 4 : 12.907408390814770
Root 5 : 13.141574321221300
Root 6 : 14.279209374656200
Root 7 : 14.279209374670300
Root 8 : 15.166331359752010
Root 9 : 16.852144694876580
Root 10 : 16.852144694894630
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001270512465536
Root 3 not converged, maximum delta is 0.001779592770640
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.328767062739495 Change is -0.000449366744645
Root 2 : 8.337601567426081 Change is -0.000711862269093
Root 3 : 11.368341912556010 Change is -0.000820231997754
Root 4 : 12.907114909287740 Change is -0.000293481527031
Root 5 : 13.141186319306540 Change is -0.000388001914761
Root 6 : 14.279096696216630 Change is -0.000112678439570
Root 7 : 14.279096696230760 Change is -0.000112678439537
Root 8 : 15.165777267625570 Change is -0.000554092126438
Root 9 : 16.851943539031320 Change is -0.000201155845258
Root 10 : 16.851943539049200 Change is -0.000201155845433
Iteration 3 Dimension 22 NMult 20 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001158255238558
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.328767062740413 Change is 0.000000000000918
Root 2 : 8.337291291434870 Change is -0.000310275991212
Root 3 : 11.368001634238120 Change is -0.000340278317894
Root 4 : 12.907114909287680 Change is -0.000000000000057
Root 5 : 13.141186319306550 Change is 0.000000000000012
Root 6 : 14.279096696216650 Change is 0.000000000000018
Root 7 : 14.279096696230740 Change is -0.000000000000021
Root 8 : 15.165739368935960 Change is -0.000037898689608
Root 9 : 16.851943539031200 Change is -0.000000000000124
Root 10 : 16.851943539049240 Change is 0.000000000000036
Iteration 4 Dimension 23 NMult 22 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001145418376947
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.003700748239663
Root 10 not converged, maximum delta is 0.003700748239660
Excitation Energies [eV] at current iteration:
Root 1 : 2.328767062739813 Change is -0.000000000000600
Root 2 : 8.337291291434928 Change is 0.000000000000059
Root 3 : 11.367774108324500 Change is -0.000227525913618
Root 4 : 12.907114909287830 Change is 0.000000000000153
Root 5 : 13.141186319306560 Change is 0.000000000000014
Root 6 : 14.279096696216710 Change is 0.000000000000066
Root 7 : 14.279096696230790 Change is 0.000000000000051
Root 8 : 15.165739368935950 Change is -0.000000000000012
Root 9 : 16.851943539031130 Change is -0.000000000000066
Root 10 : 16.851943539049240 Change is 0.000000000000000
Iteration 5 Dimension 26 NMult 23 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001395466993958
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.151552629477408
Root 7 not converged, maximum delta is 0.151552629477372
Root 8 has converged.
Root 9 not converged, maximum delta is 0.013026430866475
Root 10 not converged, maximum delta is 0.013026430866431
Excitation Energies [eV] at current iteration:
Root 1 : 2.328767062739566 Change is -0.000000000000247
Root 2 : 8.337291291434889 Change is -0.000000000000039
Root 3 : 11.367650797458360 Change is -0.000123310866135
Root 4 : 12.907114909287760 Change is -0.000000000000077
Root 5 : 13.141186319306530 Change is -0.000000000000038
Root 6 : 14.279096368444760 Change is -0.000000327771958
Root 7 : 14.279096368457210 Change is -0.000000327773577
Root 8 : 15.165739368935980 Change is 0.000000000000027
Root 9 : 16.851900894356270 Change is -0.000042644674860
Root 10 : 16.851900894372690 Change is -0.000042644676549
Iteration 6 Dimension 31 NMult 26 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.014052983169900
Root 7 not converged, maximum delta is 0.014052983169847
Root 8 has converged.
Root 9 not converged, maximum delta is 0.010045543420104
Root 10 not converged, maximum delta is 0.010045543420152
Excitation Energies [eV] at current iteration:
Root 1 : 2.328767062739530 Change is -0.000000000000035
Root 2 : 8.337291291434898 Change is 0.000000000000009
Root 3 : 11.367621517143010 Change is -0.000029280315359
Root 4 : 12.907114909287740 Change is -0.000000000000018
Root 5 : 13.141186319306530 Change is 0.000000000000006
Root 6 : 14.279091884718970 Change is -0.000004483725782
Root 7 : 14.279091884732600 Change is -0.000004483724616
Root 8 : 15.165739368935970 Change is -0.000000000000003
Root 9 : 16.851892382173920 Change is -0.000008512182359
Root 10 : 16.851892382190960 Change is -0.000008512181730
Iteration 7 Dimension 35 NMult 31 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.002210095431547
Root 7 not converged, maximum delta is 0.002210095431561
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.328767062739672 Change is 0.000000000000141
Root 2 : 8.337291291434898 Change is 0.000000000000000
Root 3 : 11.367621517143030 Change is 0.000000000000021
Root 4 : 12.907114909287740 Change is 0.000000000000000
Root 5 : 13.141186319306540 Change is 0.000000000000012
Root 6 : 14.279091626729670 Change is -0.000000257989305
Root 7 : 14.279091626742450 Change is -0.000000257990145
Root 8 : 15.165739368935980 Change is 0.000000000000003
Root 9 : 16.851891894609140 Change is -0.000000487564772
Root 10 : 16.851891894627080 Change is -0.000000487563875
Convergence on energies, max DE= 4.88D-07.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.200 Y2= 0.200 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.050 Y2= 0.050 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.023 Y2= 0.023 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.6853 2.8402 0.5801
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.2715 0.0737 0.0274
9 1.3199 0.1074 0.0000 1.7536 0.7240
10 -0.1074 1.3199 0.0000 1.7536 0.7240
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5149 0.2651 0.5768
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1559 0.0243 0.0291
9 -0.6904 -0.0562 0.0000 0.4798 0.5165
10 0.0562 -0.6904 0.0000 0.4798 0.5165
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0743 -0.9132 0.0000
10 0.9132 0.0743 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.3621 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8648 -0.8648 -0.7172 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.4125 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.9132 -0.0743
10 0.0000 0.0000 0.0000 0.0000 0.0743 -0.9132
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 -69.3799 69.3800 0.0000 0.0000
10 69.3800 -69.3799 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8677 0.8677 0.5785
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0423 0.0423 0.0282
9 -0.9112 -0.0060 0.0000 0.9173 0.6115
10 -0.0060 -0.9112 0.0000 0.9173 0.6115
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 2.3288 eV 532.40 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.76393
1A -> 4A 0.12314
1B -> 2B 0.76393
1B -> 4B -0.12314
1A <- 2A -0.30224
1B <- 2B 0.30224
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.992109997755
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 8.3373 eV 148.71 nm f=0.5801 <S**2>=0.000
1A -> 2A 0.69859
1A -> 4A 0.19103
1B -> 2B 0.69859
1B -> 4B 0.19103
1A <- 2A -0.15074
1B <- 2B -0.15074
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.3676 eV 109.07 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70685
1B -> 3B -0.70685
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.9071 eV 96.06 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70130
1B -> 4B -0.70130
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 13.1412 eV 94.35 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70564
1B -> 3B 0.70564
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.2791 eV 86.83 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70731
1B -> 6B -0.70732
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.2791 eV 86.83 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70731
1B -> 5B 0.70732
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.1657 eV 81.75 nm f=0.0274 <S**2>=0.000
1A -> 2A 0.20912
1A -> 4A -0.68241
1B -> 2B 0.20912
1B -> 4B -0.68241
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.8519 eV 73.57 nm f=0.7240 <S**2>=0.000
1A -> 5A -0.23917
1A -> 6A 0.66574
1B -> 5B -0.23865
1B -> 6B 0.66593
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.8519 eV 73.57 nm f=0.7240 <S**2>=0.000
1A -> 5A 0.66574
1A -> 6A 0.23917
1B -> 5B 0.66593
1B -> 6B 0.23865
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 19 2.740103
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.450000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.450000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 477.0084188 477.0084188
Leave Link 202 at Wed Jan 20 14:02:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.3649497990 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:02:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 8.19D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:02:10 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:02:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:02:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.07229583658585
Leave Link 401 at Wed Jan 20 14:02:10 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071905.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.06984542595677
DIIS: error= 2.29D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.06984542595677 IErMin= 1 ErrMin= 2.29D-03
ErrMax= 2.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-04 BMatP= 1.54D-04
IDIUse=3 WtCom= 9.77D-01 WtEn= 2.29D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.407 Goal= None Shift= 0.000
Gap= 1.407 Goal= None Shift= 0.000
GapD= 1.407 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.69D-05 MaxDP=1.77D-03 OVMax= 6.50D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.06988770855326 Delta-E= -0.000042282596 Rises=F Damp=F
DIIS: error= 4.07D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.06988770855326 IErMin= 2 ErrMin= 4.07D-04
ErrMax= 4.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-06 BMatP= 1.54D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03
Coeff-Com: 0.118D+00 0.882D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.117D+00 0.883D+00
Gap= 0.185 Goal= None Shift= 0.000
Gap= 0.185 Goal= None Shift= 0.000
RMSDP=2.75D-05 MaxDP=5.64D-04 DE=-4.23D-05 OVMax= 1.71D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.06989058181224 Delta-E= -0.000002873259 Rises=F Damp=F
DIIS: error= 5.64D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.06989058181224 IErMin= 3 ErrMin= 5.64D-05
ErrMax= 5.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-08 BMatP= 4.58D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.517D-02 0.107D+00 0.899D+00
Coeff: -0.517D-02 0.107D+00 0.899D+00
Gap= 0.185 Goal= None Shift= 0.000
Gap= 0.185 Goal= None Shift= 0.000
RMSDP=3.20D-06 MaxDP=6.27D-05 DE=-2.87D-06 OVMax= 2.05D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.06989039971949 Delta-E= 0.000000182093 Rises=F Damp=F
DIIS: error= 5.91D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.06989039971949 IErMin= 1 ErrMin= 5.91D-06
ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.77D-10 BMatP= 9.77D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.185 Goal= None Shift= 0.000
Gap= 0.185 Goal= None Shift= 0.000
RMSDP=3.20D-06 MaxDP=6.27D-05 DE= 1.82D-07 OVMax= 2.98D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.06989039975807 Delta-E= -0.000000000039 Rises=F Damp=F
DIIS: error= 1.50D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.06989039975807 IErMin= 2 ErrMin= 1.50D-07
ErrMax= 1.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-12 BMatP= 9.77D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.261D-01 0.103D+01
Coeff: -0.261D-01 0.103D+01
Gap= 0.185 Goal= None Shift= 0.000
Gap= 0.185 Goal= None Shift= 0.000
RMSDP=9.06D-09 MaxDP=2.27D-07 DE=-3.86D-11 OVMax= 6.72D-07
SCF Done: E(UB-LYP) = -1.06989039976 A.U. after 5 cycles
NFock= 5 Conv=0.91D-08 -V/T= 2.2950
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.261654976170D-01 PE=-2.692660273169D+00 EE= 4.316545767663D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:02:11 2021, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.13973465D+02
**** Warning!!: The largest beta MO coefficient is 0.13973465D+02
Leave Link 801 at Wed Jan 20 14:02:12 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 1.793832336780963
Root 2 : 8.093696514001342
Root 3 : 11.312286459652110
Root 4 : 12.726187705941030
Root 5 : 13.071465776135400
Root 6 : 14.194544029062450
Root 7 : 14.194544029074190
Root 8 : 14.894433616477840
Root 9 : 16.732603457631170
Root 10 : 16.732603457645550
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001173348276277
Root 5 not converged, maximum delta is 0.001266213357873
Root 6 not converged, maximum delta is 0.006458243577610
Root 7 not converged, maximum delta is 0.006458243577614
Root 8 not converged, maximum delta is 0.001894170823840
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.792341822980905 Change is -0.001490513800058
Root 2 : 8.093382050782402 Change is -0.000314463218941
Root 3 : 11.311857511950710 Change is -0.000428947701402
Root 4 : 12.725670294489340 Change is -0.000517411451695
Root 5 : 13.070366777526540 Change is -0.001098998608860
Root 6 : 14.194403882069670 Change is -0.000140146992782
Root 7 : 14.194403882081500 Change is -0.000140146992691
Root 8 : 14.893503574367820 Change is -0.000930042110020
Root 9 : 16.732400623849010 Change is -0.000202833782166
Root 10 : 16.732400623863220 Change is -0.000202833782333
Iteration 3 Dimension 25 NMult 20 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001306115631893
Root 5 not converged, maximum delta is 0.001765694464051
Root 6 not converged, maximum delta is 0.005212306258062
Root 7 not converged, maximum delta is 0.005212306258070
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.791214609607538 Change is -0.001127213373367
Root 2 : 8.093381202110496 Change is -0.000000848671906
Root 3 : 11.311857511950700 Change is -0.000000000000008
Root 4 : 12.725384950780000 Change is -0.000285343709341
Root 5 : 13.069558199530680 Change is -0.000808577995854
Root 6 : 14.194394469414140 Change is -0.000009412655526
Root 7 : 14.194394469425950 Change is -0.000009412655547
Root 8 : 14.893082159297610 Change is -0.000421415070215
Root 9 : 16.732400623592640 Change is -0.000000000256374
Root 10 : 16.732400623607050 Change is -0.000000000256166
Iteration 4 Dimension 29 NMult 25 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.002029064501611
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.511044857641737
Root 10 not converged, maximum delta is 0.511044857641644
Excitation Energies [eV] at current iteration:
Root 1 : 1.791014062619800 Change is -0.000200546987738
Root 2 : 8.093381202110699 Change is 0.000000000000202
Root 3 : 11.311857511950630 Change is -0.000000000000073
Root 4 : 12.725340255252370 Change is -0.000044695527631
Root 5 : 13.069063868965080 Change is -0.000494330565598
Root 6 : 14.194394196903860 Change is -0.000000272510280
Root 7 : 14.194394196912400 Change is -0.000000272513552
Root 8 : 14.893082159299070 Change is 0.000000000001462
Root 9 : 16.732400622018910 Change is -0.000000001573721
Root 10 : 16.732400622019700 Change is -0.000000001587352
Iteration 5 Dimension 32 NMult 29 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001927617619416
Root 6 not converged, maximum delta is 0.281295628009870
Root 7 not converged, maximum delta is 0.281295628009804
Root 8 has converged.
Root 9 not converged, maximum delta is 0.039948042069123
Root 10 not converged, maximum delta is 0.039948042069069
Excitation Energies [eV] at current iteration:
Root 1 : 1.791014062619754 Change is -0.000000000000046
Root 2 : 8.093381202110638 Change is -0.000000000000060
Root 3 : 11.311857511950590 Change is -0.000000000000036
Root 4 : 12.725340255252380 Change is 0.000000000000012
Root 5 : 13.068904758890010 Change is -0.000159110075078
Root 6 : 14.194394196905760 Change is 0.000000000001894
Root 7 : 14.194394196913130 Change is 0.000000000000734
Root 8 : 14.893082159299070 Change is 0.000000000000000
Root 9 : 16.732348166630600 Change is -0.000052455388313
Root 10 : 16.732348166636770 Change is -0.000052455382930
Iteration 6 Dimension 37 NMult 32 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.003884757125748
Root 7 not converged, maximum delta is 0.003884757125741
Root 8 has converged.
Root 9 not converged, maximum delta is 0.448886050958606
Root 10 not converged, maximum delta is 0.448886050958574
Excitation Energies [eV] at current iteration:
Root 1 : 1.791014062619938 Change is 0.000000000000184
Root 2 : 8.093381202110638 Change is 0.000000000000000
Root 3 : 11.311857511950610 Change is 0.000000000000021
Root 4 : 12.725340255252410 Change is 0.000000000000033
Root 5 : 13.068874273011320 Change is -0.000030485878687
Root 6 : 14.194394137265410 Change is -0.000000059640342
Root 7 : 14.194394137273300 Change is -0.000000059639838
Root 8 : 14.893082159299070 Change is 0.000000000000000
Root 9 : 16.732338961288950 Change is -0.000009205341654
Root 10 : 16.732338961303520 Change is -0.000009205333246
Iteration 7 Dimension 41 NMult 37 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.112327196741144
Root 7 not converged, maximum delta is 0.112327196741138
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.791014062619938 Change is 0.000000000000000
Root 2 : 8.093381202110628 Change is -0.000000000000011
Root 3 : 11.311857511950610 Change is 0.000000000000000
Root 4 : 12.725340255252380 Change is -0.000000000000033
Root 5 : 13.068874273011310 Change is -0.000000000000012
Root 6 : 14.194394127807020 Change is -0.000000009458392
Root 7 : 14.194394127810790 Change is -0.000000009462503
Root 8 : 14.893082159299070 Change is 0.000000000000006
Root 9 : 16.732338422819610 Change is -0.000000538469341
Root 10 : 16.732338422833810 Change is -0.000000538469713
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.310 Y2= 0.310 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.058 Y2= 0.058 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.023 Y2= 0.023 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.7128 2.9336 0.5817
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.2278 0.0519 0.0189
9 1.3126 -0.2272 0.0000 1.7746 0.7275
10 0.2272 1.3126 0.0000 1.7746 0.7275
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5079 0.2580 0.5783
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1297 0.0168 0.0205
9 -0.6788 0.1175 0.0000 0.4746 0.5145
10 -0.1175 -0.6788 0.0000 0.4746 0.5145
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.1610 -0.9300 0.0000
10 0.9300 -0.1610 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.3918 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8700 -0.8700 -0.7291 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.3553 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.9300 0.1610
10 0.0000 0.0000 0.0000 0.0000 -0.1610 -0.9300
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 149.4412 -149.4407 0.0000 0.0002
10 -149.4407 149.4412 0.0000 0.0002
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8700 0.8700 0.5800
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0295 0.0295 0.0197
9 -0.8910 -0.0267 0.0000 0.9177 0.6118
10 -0.0267 -0.8910 0.0000 0.9177 0.6118
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 1.7910 eV 692.26 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.79819
1A -> 4A -0.12895
1B -> 2B 0.79819
1B -> 4B 0.12895
1A <- 2A -0.37974
1B <- 2B 0.37974
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.00407184118
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 8.0934 eV 153.19 nm f=0.5817 <S**2>=0.000
1A -> 2A 0.70240
1A -> 4A -0.18734
1B -> 2B 0.70240
1B -> 4B -0.18734
1A <- 2A -0.16319
1B <- 2B -0.16319
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.3119 eV 109.61 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70689
1B -> 3B -0.70689
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.7253 eV 97.43 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.70181
1B -> 4B 0.70181
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 13.0689 eV 94.87 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70583
1B -> 3B 0.70583
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.1944 eV 87.35 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.49499
1A -> 6A 0.50580
1B -> 5B -0.50547
1B -> 6B -0.49532
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1944 eV 87.35 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.50580
1A -> 6A 0.49499
1B -> 5B -0.49532
1B -> 6B 0.50547
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.8931 eV 83.25 nm f=0.0189 <S**2>=0.000
1A -> 2A 0.20712
1A -> 4A 0.68353
1B -> 2B 0.20712
1B -> 4B 0.68353
1A <- 2A -0.10236
1B <- 2B -0.10236
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.7323 eV 74.10 nm f=0.7275 <S**2>=0.000
1A -> 6A 0.70439
1B -> 5B 0.70435
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.7323 eV 74.10 nm f=0.7275 <S**2>=0.000
1A -> 5A 0.70439
1B -> 6B 0.70435
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 14:02:20 2021, MaxMem= 33554432 cpu: 8.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 20 2.834589
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.500000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.500000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 445.7378669 445.7378669
Leave Link 202 at Wed Jan 20 14:02:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.3527848057 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:02:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 9.05D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:02:21 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:02:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:02:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.06464711556371
Leave Link 401 at Wed Jan 20 14:02:21 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071905.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.06231139647959
DIIS: error= 2.15D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.06231139647959 IErMin= 1 ErrMin= 2.15D-03
ErrMax= 2.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 1.30D-04
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.15D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.404 Goal= None Shift= 0.000
Gap= 1.404 Goal= None Shift= 0.000
GapD= 1.404 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.30D-05 MaxDP=1.72D-03 OVMax= 6.09D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.06234820301499 Delta-E= -0.000036806535 Rises=F Damp=F
DIIS: error= 3.69D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.06234820301499 IErMin= 2 ErrMin= 3.69D-04
ErrMax= 3.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 1.30D-04
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.69D-03
Coeff-Com: 0.116D+00 0.884D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.116D+00 0.884D+00
Gap= 0.174 Goal= None Shift= 0.000
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=2.59D-05 MaxDP=5.38D-04 DE=-3.68D-05 OVMax= 1.56D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.06235059458495 Delta-E= -0.000002391570 Rises=F Damp=F
DIIS: error= 4.96D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.06235059458495 IErMin= 3 ErrMin= 4.96D-05
ErrMax= 4.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-08 BMatP= 3.73D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.509D-02 0.103D+00 0.902D+00
Coeff: -0.509D-02 0.103D+00 0.902D+00
Gap= 0.174 Goal= None Shift= 0.000
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=2.94D-06 MaxDP=5.86D-05 DE=-2.39D-06 OVMax= 1.83D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.06235105091565 Delta-E= -0.000000456331 Rises=F Damp=F
DIIS: error= 3.33D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.06235105091565 IErMin= 1 ErrMin= 3.33D-06
ErrMax= 3.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 4.12D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.174 Goal= None Shift= 0.000
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=2.94D-06 MaxDP=5.86D-05 DE=-4.56D-07 OVMax= 1.21D-05
Cycle 5 Pass 1 IDiag 1:
E= -1.06235105086721 Delta-E= 0.000000000048 Rises=F Damp=F
DIIS: error= 2.45D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -1.06235105091565 IErMin= 2 ErrMin= 2.45D-06
ErrMax= 2.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-10 BMatP= 4.12D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.272D+00 0.728D+00
Coeff: 0.272D+00 0.728D+00
Gap= 0.174 Goal= None Shift= 0.000
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=1.76D-07 MaxDP=4.18D-06 DE= 4.84D-11 OVMax= 2.09D-05
Cycle 6 Pass 1 IDiag 1:
E= -1.06235105075192 Delta-E= 0.000000000115 Rises=F Damp=F
DIIS: error= 3.73D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin= -1.06235105091565 IErMin= 2 ErrMin= 2.45D-06
ErrMax= 3.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-10 BMatP= 1.29D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.252D-01 0.614D+00 0.411D+00
Coeff: -0.252D-01 0.614D+00 0.411D+00
Gap= 0.174 Goal= None Shift= 0.000
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=1.06D-07 MaxDP=2.50D-06 DE= 1.15D-10 OVMax= 1.26D-05
Cycle 7 Pass 1 IDiag 1:
E= -1.06235105095499 Delta-E= -0.000000000203 Rises=F Damp=F
DIIS: error= 1.50D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.06235105095499 IErMin= 4 ErrMin= 1.50D-08
ErrMax= 1.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-15 BMatP= 1.29D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.333D-02 0.733D-01 0.497D-01 0.880D+00
Coeff: -0.333D-02 0.733D-01 0.497D-01 0.880D+00
Gap= 0.174 Goal= None Shift= 0.000
Gap= 0.174 Goal= None Shift= 0.000
RMSDP=9.51D-10 MaxDP=2.09D-08 DE=-2.03D-10 OVMax= 5.92D-08
SCF Done: E(UB-LYP) = -1.06235105095 A.U. after 7 cycles
NFock= 7 Conv=0.95D-09 -V/T= 2.2966
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.193148066630D-01 PE=-2.656625974021D+00 EE= 4.221753106767D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:02:22 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.13300622D+02
**** Warning!!: The largest beta MO coefficient is 0.13300622D+02
Leave Link 801 at Wed Jan 20 14:02:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 1.174036181157546
Root 2 : 7.856290158391078
Root 3 : 11.261691653752650
Root 4 : 12.558655973643940
Root 5 : 13.002440962020130
Root 6 : 14.120562590092060
Root 7 : 14.120562590107150
Root 8 : 14.643302522602590
Root 9 : 16.622830863669560
Root 10 : 16.622830863684420
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001588435625474
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001865539870380
Root 7 not converged, maximum delta is 0.001865539870380
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.171856657308140 Change is -0.002179523849406
Root 2 : 7.855854478047279 Change is -0.000435680343800
Root 3 : 11.260807330258480 Change is -0.000884323494171
Root 4 : 12.558501950558300 Change is -0.000154023085636
Root 5 : 13.001902574836200 Change is -0.000538387183935
Root 6 : 14.120401054331220 Change is -0.000161535760842
Root 7 : 14.120401054346220 Change is -0.000161535760939
Root 8 : 14.642892441863810 Change is -0.000410080738787
Root 9 : 16.622635506779800 Change is -0.000195356889750
Root 10 : 16.622635506794420 Change is -0.000195356889992
Iteration 3 Dimension 23 NMult 20 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.005910932323296
Root 10 not converged, maximum delta is 0.005910932323283
Excitation Energies [eV] at current iteration:
Root 1 : 1.171856657308281 Change is 0.000000000000140
Root 2 : 7.855854478047290 Change is 0.000000000000011
Root 3 : 11.260509438579640 Change is -0.000297891678841
Root 4 : 12.558501950558300 Change is 0.000000000000000
Root 5 : 13.001902574836190 Change is -0.000000000000014
Root 6 : 14.120385959156610 Change is -0.000015095174611
Root 7 : 14.120385959171040 Change is -0.000015095175176
Root 8 : 14.642892441863710 Change is -0.000000000000097
Root 9 : 16.622634740819110 Change is -0.000000765960698
Root 10 : 16.622634740833420 Change is -0.000000765961009
Iteration 4 Dimension 25 NMult 23 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.009301508984813
Root 7 not converged, maximum delta is 0.009301508984800
Root 8 has converged.
Root 9 not converged, maximum delta is 0.003789100718325
Root 10 not converged, maximum delta is 0.003789100718332
Excitation Energies [eV] at current iteration:
Root 1 : 1.171856657308140 Change is -0.000000000000140
Root 2 : 7.855854478047236 Change is -0.000000000000053
Root 3 : 11.260509438579600 Change is -0.000000000000044
Root 4 : 12.558501950558260 Change is -0.000000000000039
Root 5 : 13.001902574836170 Change is -0.000000000000018
Root 6 : 14.120385921048510 Change is -0.000000038108100
Root 7 : 14.120385921064230 Change is -0.000000038106807
Root 8 : 14.642892441863770 Change is 0.000000000000057
Root 9 : 16.622580676859020 Change is -0.000054063960090
Root 10 : 16.622580676873540 Change is -0.000054063959878
Iteration 5 Dimension 29 NMult 25 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.150233523573799
Root 7 not converged, maximum delta is 0.150233523573805
Root 8 has converged.
Root 9 not converged, maximum delta is 0.027414859702033
Root 10 not converged, maximum delta is 0.027414859702029
Excitation Energies [eV] at current iteration:
Root 1 : 1.171856657308000 Change is -0.000000000000140
Root 2 : 7.855854478047247 Change is 0.000000000000011
Root 3 : 11.260509438579650 Change is 0.000000000000051
Root 4 : 12.558501950558280 Change is 0.000000000000014
Root 5 : 13.001902574836210 Change is 0.000000000000038
Root 6 : 14.120383144580480 Change is -0.000002776468028
Root 7 : 14.120383144594930 Change is -0.000002776469303
Root 8 : 14.642892441863760 Change is -0.000000000000006
Root 9 : 16.622573632740580 Change is -0.000007044118435
Root 10 : 16.622573632755180 Change is -0.000007044118356
Iteration 6 Dimension 33 NMult 29 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.144940224229230
Root 7 not converged, maximum delta is 0.144940224229215
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.171856657308912 Change is 0.000000000000912
Root 2 : 7.855854478047268 Change is 0.000000000000021
Root 3 : 11.260509438579820 Change is 0.000000000000168
Root 4 : 12.558501950558290 Change is 0.000000000000020
Root 5 : 13.001902574836350 Change is 0.000000000000145
Root 6 : 14.120382966277770 Change is -0.000000178302707
Root 7 : 14.120382966294000 Change is -0.000000178300934
Root 8 : 14.642892441863820 Change is 0.000000000000057
Root 9 : 16.622573362672800 Change is -0.000000270067781
Root 10 : 16.622573362687830 Change is -0.000000270067355
Iteration 7 Dimension 35 NMult 33 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
DSYEVD-2 returned Info= 71 IAlg= 4 N= 35 NDim= 35 NE2= 868109 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.009812400200503
Root 7 not converged, maximum delta is 0.009812400200495
Root 8 has converged.
Root 9 not converged, maximum delta is 0.028745704615560
Root 10 not converged, maximum delta is 0.028745704615569
Excitation Energies [eV] at current iteration:
Root 1 : 1.171856657308159 Change is -0.000000000000753
Root 2 : 7.855854478047265 Change is -0.000000000000003
Root 3 : 11.260509438579650 Change is -0.000000000000166
Root 4 : 12.558501950558280 Change is -0.000000000000011
Root 5 : 13.001902574836320 Change is -0.000000000000032
Root 6 : 14.120382955044870 Change is -0.000000011232899
Root 7 : 14.120382955061130 Change is -0.000000011232863
Root 8 : 14.642892441863780 Change is -0.000000000000042
Root 9 : 16.622573362546030 Change is -0.000000000126773
Root 10 : 16.622573362560850 Change is -0.000000000126976
Iteration 8 Dimension 39 NMult 35 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.161725257809049
Root 7 not converged, maximum delta is 0.161725257809053
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.171856657308561 Change is 0.000000000000403
Root 2 : 7.855854478047290 Change is 0.000000000000024
Root 3 : 11.260509438579630 Change is -0.000000000000023
Root 4 : 12.558501950558260 Change is -0.000000000000029
Root 5 : 13.001902574836030 Change is -0.000000000000290
Root 6 : 14.120382954657450 Change is -0.000000000387425
Root 7 : 14.120382954671920 Change is -0.000000000389217
Root 8 : 14.642892441863790 Change is 0.000000000000012
Root 9 : 16.622573352423090 Change is -0.000000010122937
Root 10 : 16.622573352437810 Change is -0.000000010123039
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.595 Y2= 0.595 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.067 Y2= 0.067 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.024 Y2= 0.024 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.7382 3.0215 0.5815
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.1855 0.0344 0.0123
9 1.3387 -0.0435 0.0000 1.7941 0.7306
10 0.0435 1.3387 0.0000 1.7941 0.7306
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.5003 0.2503 0.5780
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1052 0.0111 0.0137
9 -0.6849 0.0223 0.0000 0.4696 0.5124
10 -0.0223 -0.6849 0.0000 0.4696 0.5124
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.0315 -0.9707 0.0000
10 0.9707 -0.0315 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -1.4182 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8772 -0.8772 -0.7239 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.2983 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.9707 0.0315
10 0.0000 0.0000 0.0000 0.0000 -0.0315 -0.9707
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 29.8573 -29.8573 0.0000 0.0000
10 -29.8573 29.8573 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.8697 0.8697 0.5798
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0195 0.0195 0.0130
9 -0.9169 -0.0010 0.0000 0.9178 0.6119
10 -0.0010 -0.9169 0.0000 0.9178 0.6119
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 1.1719 eV 1058.01 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.88019
1A -> 4A 0.14546
1B -> 2B 0.88019
1B -> 4B -0.14546
1A <- 2A -0.53028
1A <- 4A 0.12203
1B <- 2B 0.53028
1B <- 4B -0.12203
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -1.01928610934
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.8559 eV 157.82 nm f=0.5815 <S**2>=0.000
1A -> 2A 0.70658
1A -> 4A 0.18314
1B -> 2B 0.70658
1B -> 4B 0.18314
1A <- 2A -0.17593
1B <- 2B -0.17593
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.2605 eV 110.11 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70692
1B -> 3B -0.70692
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.5585 eV 98.73 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70222
1B -> 4B -0.70222
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 13.0019 eV 95.36 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70556
1B -> 3B 0.70556
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.1204 eV 87.81 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.69991
1A -> 6A 0.10478
1B -> 5B -0.10478
1B -> 6B -0.69991
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1204 eV 87.81 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.10478
1A -> 6A -0.69991
1B -> 5B 0.69991
1B -> 6B -0.10478
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.6429 eV 84.67 nm f=0.0123 <S**2>=0.000
1A -> 2A 0.20456
1A -> 4A -0.68468
1B -> 2B 0.20456
1B -> 4B -0.68468
1A <- 2A -0.10477
1B <- 2B -0.10477
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.6226 eV 74.59 nm f=0.7306 <S**2>=0.000
1A -> 5A 0.70738
1B -> 6B 0.70738
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.6226 eV 74.59 nm f=0.7306 <S**2>=0.000
1A -> 6A 0.70738
1B -> 5B 0.70738
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 14:02:31 2021, MaxMem= 33554432 cpu: 8.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 21 2.929076
Leave Link 108 at Wed Jan 20 14:02:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.550000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.550000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 417.4444123 417.4444123
Leave Link 202 at Wed Jan 20 14:02:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.3414046507 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:02:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 9.89D-04 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:02:31 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:02:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:02:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.05731221376425
Leave Link 401 at Wed Jan 20 14:02:32 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071905.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.05505071722643
DIIS: error= 2.01D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.05505071722643 IErMin= 1 ErrMin= 2.01D-03
ErrMax= 2.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.10D-04
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.01D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.410 Goal= None Shift= 0.000
Gap= 1.410 Goal= None Shift= 0.000
GapD= 1.410 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.93D-05 MaxDP=1.66D-03 OVMax= 5.70D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.05508278400762 Delta-E= -0.000032066781 Rises=F Damp=F
DIIS: error= 3.34D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.05508278400762 IErMin= 2 ErrMin= 3.34D-04
ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-06 BMatP= 1.10D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03
Coeff-Com: 0.115D+00 0.885D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.115D+00 0.885D+00
Gap= 0.163 Goal= None Shift= 0.000
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=2.45D-05 MaxDP=5.11D-04 DE=-3.21D-05 OVMax= 1.43D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.05508477954721 Delta-E= -0.000001995540 Rises=F Damp=F
DIIS: error= 4.34D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.05508477954721 IErMin= 3 ErrMin= 4.34D-05
ErrMax= 4.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-08 BMatP= 3.06D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.504D-02 0.984D-01 0.907D+00
Coeff: -0.504D-02 0.984D-01 0.907D+00
Gap= 0.163 Goal= None Shift= 0.000
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=2.68D-06 MaxDP=5.27D-05 DE=-2.00D-06 OVMax= 1.62D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.05508597181087 Delta-E= -0.000001192264 Rises=F Damp=F
DIIS: error= 2.74D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.05508597181087 IErMin= 1 ErrMin= 2.74D-06
ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-10 BMatP= 2.53D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.163 Goal= None Shift= 0.000
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=2.68D-06 MaxDP=5.27D-05 DE=-1.19D-06 OVMax= 3.71D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.05508597183749 Delta-E= -0.000000000027 Rises=F Damp=F
DIIS: error= 7.74D-08 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.05508597183749 IErMin= 2 ErrMin= 7.74D-08
ErrMax= 7.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-13 BMatP= 2.53D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.310D-01 0.103D+01
Coeff: -0.310D-01 0.103D+01
Gap= 0.163 Goal= None Shift= 0.000
Gap= 0.163 Goal= None Shift= 0.000
RMSDP=2.38D-09 MaxDP=2.92D-08 DE=-2.66D-11 OVMax= 1.03D-07
SCF Done: E(UB-LYP) = -1.05508597184 A.U. after 5 cycles
NFock= 5 Conv=0.24D-08 -V/T= 2.2968
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.135905225106D-01 PE=-2.623121487715D+00 EE= 4.130403426638D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:02:33 2021, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12720501D+02
**** Warning!!: The largest beta MO coefficient is 0.12720501D+02
Leave Link 801 at Wed Jan 20 14:02:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
Iteration 1 Dimension 10 NMult 0 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
No map to state 1
Excitation Energies [eV] at current iteration:
Root 1 : -0.355387335499686
Root 2 : 7.625177330271308
Root 3 : 11.214264617033630
Root 4 : 12.405533451689570
Root 5 : 12.940343531167790
Root 6 : 14.056476060920240
Root 7 : 14.056476060936080
Root 8 : 14.413922085088550
Root 9 : 16.522391893558760
Root 10 : 16.522391893577970
Iteration 2 Dimension 20 NMult 10 NNew 10
CISAX will form 10 AO SS matrices at one time.
NMat= 10 NSing= 10 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001051224053913
Root 4 not converged, maximum delta is 0.001188481189787
Root 5 not converged, maximum delta is 0.001453291956544
Root 6 not converged, maximum delta is 0.002301404186164
Root 7 not converged, maximum delta is 0.002301404186168
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.362968227893315
Root 2 : 7.624648687338524 Change is -0.000528642932783
Root 3 : 11.213701359649960 Change is -0.000563257383672
Root 4 : 12.405004335051100 Change is -0.000529116638464
Root 5 : 12.939359919513310 Change is -0.000983611654485
Root 6 : 14.056357542820010 Change is -0.000118518100224
Root 7 : 14.056357542835710 Change is -0.000118518100375
Root 8 : 14.413374560011260 Change is -0.000547525077283
Root 9 : 16.522214250936610 Change is -0.000177642622150
Root 10 : 16.522214250955890 Change is -0.000177642622077
Iteration 3 Dimension 26 NMult 20 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001094051081167
Root 4 not converged, maximum delta is 0.001098510785296
Root 5 not converged, maximum delta is 0.002168252149310
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.303920989643258
Root 10 not converged, maximum delta is 0.303920989643259
Excitation Energies [eV] at current iteration:
Root 1 : -0.371616053503229
Root 2 : 7.624648687338558 Change is 0.000000000000033
Root 3 : 11.213442005546880 Change is -0.000259354103076
Root 4 : 12.404761002855510 Change is -0.000243332195594
Root 5 : 12.938546762012620 Change is -0.000813157500687
Root 6 : 14.056347423243380 Change is -0.000010119576634
Root 7 : 14.056347423258690 Change is -0.000010119577017
Root 8 : 14.413374560011290 Change is 0.000000000000030
Root 9 : 16.522213599456360 Change is -0.000000651480241
Root 10 : 16.522213599467960 Change is -0.000000651487930
Iteration 4 Dimension 32 NMult 26 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 not converged, maximum delta is 0.002155139164248
Root 4 has converged.
Root 5 not converged, maximum delta is 0.002616929416072
Root 6 not converged, maximum delta is 0.001694275229394
Root 7 not converged, maximum delta is 0.001694275229385
Root 8 has converged.
Root 9 not converged, maximum delta is 0.045298155229910
Root 10 not converged, maximum delta is 0.045298155229897
Excitation Energies [eV] at current iteration:
Root 1 : -0.381856590922846
Root 2 : 7.624648687338535 Change is -0.000000000000023
Root 3 : 11.213085980335620 Change is -0.000356025211257
Root 4 : 12.404690966161100 Change is -0.000070036694411
Root 5 : 12.938069256474590 Change is -0.000477505538026
Root 6 : 14.056347405797700 Change is -0.000000017445685
Root 7 : 14.056347405814270 Change is -0.000000017444422
Root 8 : 14.413374560011300 Change is 0.000000000000009
Root 9 : 16.522160608398890 Change is -0.000052991057476
Root 10 : 16.522160608411370 Change is -0.000052991056590
Iteration 5 Dimension 39 NMult 32 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001120393996603
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001596217167375
Root 6 not converged, maximum delta is 0.032983894043782
Root 7 not converged, maximum delta is 0.032983894043752
Root 8 has converged.
Root 9 not converged, maximum delta is 0.224769682244210
Root 10 not converged, maximum delta is 0.224769682244239
Excitation Energies [eV] at current iteration:
Root 1 : -0.382571987166312
Root 2 : 7.624648687338621 Change is 0.000000000000086
Root 3 : 11.212985306818270 Change is -0.000100673517355
Root 4 : 12.404690620329150 Change is -0.000000345831945
Root 5 : 12.937914290073040 Change is -0.000154966401555
Root 6 : 14.056344613715160 Change is -0.000002792082539
Root 7 : 14.056344613730710 Change is -0.000002792083564
Root 8 : 14.413374560011250 Change is -0.000000000000051
Root 9 : 16.522153545962470 Change is -0.000007062436421
Root 10 : 16.522153545979210 Change is -0.000007062432164
Iteration 6 Dimension 46 NMult 39 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.217068648966607
Root 7 not converged, maximum delta is 0.217068648966605
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.382709314465256
Root 2 : 7.624648687338524 Change is -0.000000000000097
Root 3 : 11.212933997112820 Change is -0.000051309705454
Root 4 : 12.404690476929480 Change is -0.000000143399676
Root 5 : 12.937863550863930 Change is -0.000050739209107
Root 6 : 14.056344487936710 Change is -0.000000125778448
Root 7 : 14.056344487946740 Change is -0.000000125783968
Root 8 : 14.413374560011240 Change is -0.000000000000009
Root 9 : 16.522153212024300 Change is -0.000000333938165
Root 10 : 16.522153212040490 Change is -0.000000333938721
Iteration 7 Dimension 49 NMult 46 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.016988795985101
Root 10 not converged, maximum delta is 0.016988795985110
Excitation Energies [eV] at current iteration:
Root 1 : -0.382730210875791
Root 2 : 7.624648687338524 Change is 0.000000000000000
Root 3 : 11.212933997112880 Change is 0.000000000000066
Root 4 : 12.404689106801810 Change is -0.000001370127672
Root 5 : 12.937863550863890 Change is -0.000000000000038
Root 6 : 14.056344481983330 Change is -0.000000005953382
Root 7 : 14.056344481993330 Change is -0.000000005953406
Root 8 : 14.413374560011260 Change is 0.000000000000021
Root 9 : 16.522153211938710 Change is -0.000000000085596
Root 10 : 16.522153211957330 Change is -0.000000000083149
Iteration 8 Dimension 52 NMult 49 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.244338277554028
Root 7 not converged, maximum delta is 0.244338277554005
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.382731777878226
Root 2 : 7.624648687338569 Change is 0.000000000000044
Root 3 : 11.212933997112850 Change is -0.000000000000030
Root 4 : 12.404688894296910 Change is -0.000000212504899
Root 5 : 12.937863550863940 Change is 0.000000000000050
Root 6 : 14.056344481980120 Change is -0.000000000003205
Root 7 : 14.056344481995870 Change is 0.000000000002538
Root 8 : 14.413374560011220 Change is -0.000000000000045
Root 9 : 16.522153204855410 Change is -0.000000007083299
Root 10 : 16.522153204874230 Change is -0.000000007083105
Iteration 9 Dimension 55 NMult 52 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.019519876802349
Root 10 not converged, maximum delta is 0.019519876802344
Excitation Energies [eV] at current iteration:
Root 1 : -0.382732159622239
Root 2 : 7.624648687338634 Change is 0.000000000000065
Root 3 : 11.212933997112770 Change is -0.000000000000080
Root 4 : 12.404688894118450 Change is -0.000000000178462
Root 5 : 12.937863550863930 Change is -0.000000000000012
Root 6 : 14.056344481535820 Change is -0.000000000444300
Root 7 : 14.056344481551430 Change is -0.000000000444439
Root 8 : 14.413374560011270 Change is 0.000000000000051
Root 9 : 16.522153204855220 Change is -0.000000000000190
Root 10 : 16.522153204874000 Change is -0.000000000000233
Iteration 10 Dimension 57 NMult 55 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.007589836407942
Root 7 not converged, maximum delta is 0.007589836407943
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.382732159622454
Root 2 : 7.624648687338569 Change is -0.000000000000065
Root 3 : 11.212933997113000 Change is 0.000000000000227
Root 4 : 12.404688894118430 Change is -0.000000000000020
Root 5 : 12.937863550863910 Change is -0.000000000000020
Root 6 : 14.056344481535680 Change is -0.000000000000145
Root 7 : 14.056344481551360 Change is -0.000000000000076
Root 8 : 14.413374560011260 Change is -0.000000000000006
Root 9 : 16.522153204045910 Change is -0.000000000809309
Root 10 : 16.522153204065250 Change is -0.000000000808744
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN
S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN
ExtSpn: IState= 2 X2= 1.077 Y2= 0.077 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.025 Y2= 0.025 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 10 X2= 1.001 Y2= 0.001 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 1.7612 3.1019 0.5794
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.1437 0.0207 0.0073
9 1.3407 0.1212 0.0000 1.8122 0.7335
10 -0.1212 1.3407 0.0000 1.8122 0.7335
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.4919 0.2420 0.5758
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0820 0.0067 0.0085
9 -0.6790 -0.0614 0.0000 0.4647 0.5103
10 0.0614 -0.6790 0.0000 0.4647 0.5103
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 NaN NaN NaN
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.0899 -0.9944 0.0000
10 0.9944 0.0899 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 NaN NaN NaN NaN NaN NaN
2 0.0000 0.0000 -1.4410 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8810 -0.8810 -0.7374 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.2401 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.9944 -0.0899
10 0.0000 0.0000 0.0000 0.0000 0.0899 -0.9944
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 NaN NaN NaN NaN 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
10 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 NaN NaN NaN NaN
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 -85.2475 85.2475 0.0000 0.0000
10 85.2475 -85.2475 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.8664 0.8664 0.5776
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0118 0.0118 0.0079
9 -0.9103 -0.0074 0.0000 0.9177 0.6118
10 -0.0074 -0.9103 0.0000 0.9177 0.6118
Excitation energies and oscillator strengths:
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
CIS wavefunction symmetry could not be determined.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.6246 eV 162.61 nm f=0.5794 <S**2>=0.000
1A -> 2A 0.71112
1A -> 4A 0.17857
1B -> 2B 0.71112
1B -> 4B 0.17857
1A <- 2A -0.18893
1B <- 2B -0.18893
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.2129 eV 110.57 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70690
1B -> 3B -0.70690
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.4047 eV 99.95 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70262
1B -> 4B -0.70262
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.9379 eV 95.83 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70581
1B -> 3B 0.70581
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.0563 eV 88.21 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.52938
1A -> 6A -0.46971
1B -> 5B 0.46968
1B -> 6B -0.52940
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.0563 eV 88.21 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.46971
1A -> 6A -0.52938
1B -> 5B 0.52940
1B -> 6B 0.46968
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.4134 eV 86.02 nm f=0.0073 <S**2>=0.000
1A -> 2A 0.20166
1A -> 4A -0.68591
1B -> 2B 0.20166
1B -> 4B -0.68591
1A <- 2A -0.10694
1B <- 2B -0.10694
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.5222 eV 75.04 nm f=0.7335 <S**2>=0.000
1A -> 5A 0.56308
1A -> 6A -0.42819
1B -> 5B -0.42816
1B -> 6B 0.56310
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.5222 eV 75.04 nm f=0.7335 <S**2>=0.000
1A -> 5A 0.42819
1A -> 6A 0.56308
1B -> 5B 0.56310
1B -> 6B 0.42816
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 14:02:46 2021, MaxMem= 33554432 cpu: 11.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 22 3.023562
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.600000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.600000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 391.7617971 391.7617971
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.3307357554 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:02:46 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.07D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:02:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:02:47 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.05029049682989
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071905.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.04807270575949
DIIS: error= 1.88D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04807270575949 IErMin= 1 ErrMin= 1.88D-03
ErrMax= 1.88D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.31D-05 BMatP= 9.31D-05
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.88D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.426 Goal= None Shift= 0.000
Gap= 1.426 Goal= None Shift= 0.000
GapD= 1.426 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.58D-05 MaxDP=1.61D-03 OVMax= 5.33D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.04810065790876 Delta-E= -0.000027952149 Rises=F Damp=F
DIIS: error= 3.02D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04810065790876 IErMin= 2 ErrMin= 3.02D-04
ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 9.31D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03
Coeff-Com: 0.115D+00 0.885D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.115D+00 0.885D+00
Gap= 0.152 Goal= None Shift= 0.000
Gap= 0.152 Goal= None Shift= 0.000
RMSDP=2.31D-05 MaxDP=4.85D-04 DE=-2.80D-05 OVMax= 1.31D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.04810232696464 Delta-E= -0.000001669056 Rises=F Damp=F
DIIS: error= 3.78D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.04810232696464 IErMin= 3 ErrMin= 3.78D-05
ErrMax= 3.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-08 BMatP= 2.51D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.501D-02 0.936D-01 0.911D+00
Coeff: -0.501D-02 0.936D-01 0.911D+00
Gap= 0.152 Goal= None Shift= 0.000
Gap= 0.152 Goal= None Shift= 0.000
RMSDP=2.44D-06 MaxDP=4.79D-05 DE=-1.67D-06 OVMax= 1.43D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.04810320784841 Delta-E= -0.000000880884 Rises=F Damp=F
DIIS: error= 2.84D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04810320784841 IErMin= 1 ErrMin= 2.84D-06
ErrMax= 2.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-10 BMatP= 3.49D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.152 Goal= None Shift= 0.000
Gap= 0.152 Goal= None Shift= 0.000
RMSDP=2.44D-06 MaxDP=4.79D-05 DE=-8.81D-07 OVMax= 5.11D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.04810320789268 Delta-E= -0.000000000044 Rises=F Damp=F
DIIS: error= 2.03D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04810320789268 IErMin= 2 ErrMin= 2.03D-07
ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-12 BMatP= 3.49D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.254D-01 0.103D+01
Coeff: -0.254D-01 0.103D+01
Gap= 0.152 Goal= None Shift= 0.000
Gap= 0.152 Goal= None Shift= 0.000
RMSDP=2.30D-08 MaxDP=5.34D-07 DE=-4.43D-11 OVMax= 2.77D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.04810320788793 Delta-E= 0.000000000005 Rises=F Damp=F
DIIS: error= 6.15D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1.04810320789268 IErMin= 2 ErrMin= 2.03D-07
ErrMax= 6.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-12 BMatP= 1.44D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.215D-01 0.750D+00 0.272D+00
Coeff: -0.215D-01 0.750D+00 0.272D+00
Gap= 0.152 Goal= None Shift= 0.000
Gap= 0.152 Goal= None Shift= 0.000
RMSDP=1.83D-08 MaxDP=4.22D-07 DE= 4.75D-12 OVMax= 2.22D-06
Cycle 7 Pass 1 IDiag 1:
E= -1.04810320789334 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 4.05D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.04810320789334 IErMin= 4 ErrMin= 4.05D-08
ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-14 BMatP= 1.44D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-02 0.231D-01 0.677D-01 0.910D+00
Coeff: -0.117D-02 0.231D-01 0.677D-01 0.910D+00
Gap= 0.152 Goal= None Shift= 0.000
Gap= 0.152 Goal= None Shift= 0.000
RMSDP=1.17D-09 MaxDP=3.12D-08 DE=-5.41D-12 OVMax= 1.38D-07
SCF Done: E(UB-LYP) = -1.04810320789 A.U. after 7 cycles
NFock= 7 Conv=0.12D-08 -V/T= 2.2957
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.088840858322D-01 PE=-2.591956373618D+00 EE= 4.042333245241D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:02:49 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12570172D+02
**** Warning!!: The largest beta MO coefficient is 0.12570172D+02
Leave Link 801 at Wed Jan 20 14:02:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 10 dimension of matrix: 138
*** WARNING: Number of orthogonal guesses is 9
Iteration 1 Dimension 9 NMult 0 NNew 9
CISAX will form 9 AO SS matrices at one time.
NMat= 9 NSing= 9 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 7.400222470465792
Root 2 : 11.169904432688140
Root 3 : 12.261766005213580
Root 4 : 12.879004872241350
Root 5 : 14.001782450914460
Root 6 : 14.001782450929050
Root 7 : 14.203676002627940
Root 8 : 16.430958384829850
Root 9 : 16.430958384844970
Iteration 2 Dimension 18 NMult 9 NNew 9
CISAX will form 9 AO SS matrices at one time.
NMat= 9 NSing= 9 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001029956684741
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001657840005404
Root 8 has converged.
Root 9 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.399490206151990 Change is -0.000732264313802
Root 2 : 11.169550535327980 Change is -0.000353897360158
Root 3 : 12.261742577150430 Change is -0.000023428063151
Root 4 : 12.878484219743610 Change is -0.000520652497741
Root 5 : 14.001672166944590 Change is -0.000110283969864
Root 6 : 14.001672166959180 Change is -0.000110283969876
Root 7 : 14.202715850932870 Change is -0.000960151695065
Root 8 : 16.430781600973120 Change is -0.000176783856737
Root 9 : 16.430781600988200 Change is -0.000176783856773
Iteration 3 Dimension 20 NMult 18 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 not converged, maximum delta is 0.001361692585982
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.002179428880417
Root 8 has converged.
Root 9 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.398959981487046 Change is -0.000530224664944
Root 2 : 11.169550535327960 Change is -0.000000000000015
Root 3 : 12.261742577150450 Change is 0.000000000000027
Root 4 : 12.878484219743630 Change is 0.000000000000020
Root 5 : 14.001672166944650 Change is 0.000000000000051
Root 6 : 14.001672166959110 Change is -0.000000000000063
Root 7 : 14.201671628936650 Change is -0.001044221996225
Root 8 : 16.430781600972940 Change is -0.000000000000178
Root 9 : 16.430781600988180 Change is -0.000000000000015
Iteration 4 Dimension 22 NMult 20 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.398924233535524 Change is -0.000035747951521
Root 2 : 11.169550535327990 Change is 0.000000000000023
Root 3 : 12.261742577150390 Change is -0.000000000000060
Root 4 : 12.878484219743520 Change is -0.000000000000109
Root 5 : 14.001672166944650 Change is 0.000000000000006
Root 6 : 14.001672166959200 Change is 0.000000000000082
Root 7 : 14.201497593567920 Change is -0.000174035368731
Root 8 : 16.430781600973010 Change is 0.000000000000069
Root 9 : 16.430781600988090 Change is -0.000000000000094
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.087 Y2= 0.087 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 3 X2= 1.006 Y2= 0.006 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.003 Y2= 0.003 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.026 Y2= 0.026 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.7810 3.1719 0.5750
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.1014 0.0103 0.0036
8 1.3522 -0.0226 0.0000 1.8289 0.7362
9 0.0226 1.3522 0.0000 1.8289 0.7362
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.4827 0.2330 0.5712
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 -0.0594 0.0035 0.0045
8 -0.6781 0.0113 0.0000 0.4600 0.5078
9 -0.0113 -0.6781 0.0000 0.4600 0.5078
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 -0.0171 -1.0252 0.0000
9 1.0252 -0.0171 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.4594 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8867 -0.8867 -0.7303 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 -0.1795 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -1.0252 0.0171
9 0.0000 0.0000 0.0000 0.0000 -0.0171 -1.0252
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 16.3570 -16.3578 0.0000 -0.0002
9 -16.3578 16.3570 0.0000 -0.0002
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.8596 0.8596 0.5731
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 -0.0060 0.0060 0.0040
8 -0.9169 -0.0003 0.0000 0.9172 0.6115
9 -0.0003 -0.9169 0.0000 0.9172 0.6115
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 7.3989 eV 167.57 nm f=0.5750 <S**2>=0.000
1A -> 2A 0.71602
1A -> 4A 0.17367
1B -> 2B 0.71602
1B -> 4B 0.17367
1A <- 2A -0.20216
1B <- 2B -0.20216
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.776197733645
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 11.1696 eV 111.00 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70695
1B -> 3B -0.70695
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.2617 eV 101.11 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70161
1B -> 4B -0.70161
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 12.8785 eV 96.27 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70551
1B -> 3B 0.70551
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.0017 eV 88.55 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.41203
1A -> 6A 0.57542
1B -> 5B 0.41203
1B -> 6B -0.57542
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.0017 eV 88.55 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.57542
1A -> 6A -0.41203
1B -> 5B 0.57542
1B -> 6B 0.41203
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 14.2015 eV 87.30 nm f=0.0036 <S**2>=0.000
1A -> 2A 0.19849
1A -> 4A -0.68717
1B -> 2B 0.19849
1B -> 4B -0.68717
1A <- 2A -0.10887
1B <- 2B -0.10887
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.4308 eV 75.46 nm f=0.7362 <S**2>=0.000
1A -> 5A -0.43334
1A -> 6A 0.55910
1B -> 5B -0.43334
1B -> 6B 0.55910
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.4308 eV 75.46 nm f=0.7362 <S**2>=0.000
1A -> 5A 0.55910
1A -> 6A 0.43334
1B -> 5B 0.55910
1B -> 6B 0.43334
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 9 LETran= 172.
Leave Link 914 at Wed Jan 20 14:02:54 2021, MaxMem= 33554432 cpu: 4.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 23 3.118048
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.650000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.650000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 368.3784024 368.3784024
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.3207134598 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:02:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.14D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:02:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:02:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.04357866705141
Leave Link 401 at Wed Jan 20 14:02:56 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071905.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.04138113862516
DIIS: error= 1.74D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04138113862516 IErMin= 1 ErrMin= 1.74D-03
ErrMax= 1.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.86D-05 BMatP= 7.86D-05
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.74D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.450 Goal= None Shift= 0.000
Gap= 1.450 Goal= None Shift= 0.000
GapD= 1.450 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.27D-05 MaxDP=1.55D-03 OVMax= 4.99D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.04140552260581 Delta-E= -0.000024383981 Rises=F Damp=F
DIIS: error= 2.75D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04140552260581 IErMin= 2 ErrMin= 2.75D-04
ErrMax= 2.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 7.86D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.75D-03
Coeff-Com: 0.115D+00 0.885D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.114D+00 0.886D+00
Gap= 0.142 Goal= None Shift= 0.000
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=2.18D-05 MaxDP=4.60D-04 DE=-2.44D-05 OVMax= 1.20D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.04140692199958 Delta-E= -0.000001399394 Rises=F Damp=F
DIIS: error= 3.28D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.04140692199958 IErMin= 3 ErrMin= 3.28D-05
ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 2.07D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.500D-02 0.883D-01 0.917D+00
Coeff: -0.500D-02 0.883D-01 0.917D+00
Gap= 0.142 Goal= None Shift= 0.000
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=2.21D-06 MaxDP=4.32D-05 DE=-1.40D-06 OVMax= 1.26D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.04140676566349 Delta-E= 0.000000156336 Rises=F Damp=F
DIIS: error= 2.11D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04140676566349 IErMin= 1 ErrMin= 2.11D-06
ErrMax= 2.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-10 BMatP= 2.78D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.142 Goal= None Shift= 0.000
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=2.21D-06 MaxDP=4.32D-05 DE= 1.56D-07 OVMax= 6.53D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.04140676573003 Delta-E= -0.000000000067 Rises=F Damp=F
DIIS: error= 1.29D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04140676573003 IErMin= 2 ErrMin= 1.29D-07
ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.42D-13 BMatP= 2.78D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.241D-01 0.102D+01
Coeff: -0.241D-01 0.102D+01
Gap= 0.142 Goal= None Shift= 0.000
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=7.89D-09 MaxDP=1.35D-07 DE=-6.65D-11 OVMax= 4.30D-07
SCF Done: E(UB-LYP) = -1.04140676573 A.U. after 5 cycles
NFock= 5 Conv=0.79D-08 -V/T= 2.2935
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.050970254367D-01 PE=-2.562956426909D+00 EE= 3.957391759909D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:02:57 2021, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12552125D+02
**** Warning!!: The largest beta MO coefficient is 0.12552125D+02
Leave Link 801 at Wed Jan 20 14:02:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 9 dimension of matrix: 138
Iteration 1 Dimension 9 NMult 0 NNew 9
CISAX will form 9 AO SS matrices at one time.
NMat= 9 NSing= 9 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 7.180128667099177
Root 2 : 11.129992203328060
Root 3 : 12.125694936397900
Root 4 : 12.824002851970870
Root 5 : 13.955916489572420
Root 6 : 13.955916489584330
Root 7 : 14.008661069958160
Root 8 : 16.348417197126190
Root 9 : 16.348417197140120
Iteration 2 Dimension 18 NMult 9 NNew 9
CISAX will form 9 AO SS matrices at one time.
NMat= 9 NSing= 9 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001132260396036
Root 3 not converged, maximum delta is 0.002378373152417
Root 4 not converged, maximum delta is 0.001494443014902
Root 5 not converged, maximum delta is 0.003972328219088
Root 6 not converged, maximum delta is 0.003972328219087
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001919970551782
Root 9 not converged, maximum delta is 0.001919970551783
Excitation Energies [eV] at current iteration:
Root 1 : 7.180012896727077 Change is -0.000115770372100
Root 2 : 11.129425849122720 Change is -0.000566354205338
Root 3 : 12.125403089630280 Change is -0.000291846767623
Root 4 : 12.823116241868900 Change is -0.000886610101964
Root 5 : 13.955775155868820 Change is -0.000141333703598
Root 6 : 13.955775155880540 Change is -0.000141333703798
Root 7 : 14.008488998749810 Change is -0.000172071208351
Root 8 : 16.348030254190590 Change is -0.000386942935598
Root 9 : 16.348030254204740 Change is -0.000386942935380
Iteration 3 Dimension 25 NMult 18 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.011813694492818
Root 4 not converged, maximum delta is 0.002467018505145
Root 5 not converged, maximum delta is 0.097968274648549
Root 6 not converged, maximum delta is 0.097968274648556
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.180012896727054 Change is -0.000000000000023
Root 2 : 11.129219632297230 Change is -0.000206216825488
Root 3 : 12.123049854146680 Change is -0.002353235483597
Root 4 : 12.822318710530570 Change is -0.000797531338338
Root 5 : 13.955744275253550 Change is -0.000030880615275
Root 6 : 13.955744275263480 Change is -0.000030880617055
Root 7 : 14.008488998749810 Change is 0.000000000000000
Root 8 : 16.347926070546960 Change is -0.000104183643629
Root 9 : 16.347926070560590 Change is -0.000104183644158
Iteration 4 Dimension 29 NMult 25 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
New state 2 was old state 3
Root 2 not converged, maximum delta is 0.698973085620617
New state 3 was old state 2
Root 3 has converged.
No map to state 4
New state 5 was old state 4
Root 5 not converged, maximum delta is 0.003588356460510
New state 6 was old state 5
Root 6 not converged, maximum delta is 0.026001114848605
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.026001114848585
New state 8 was old state 7
Root 8 has converged.
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.512867393813739
Excitation Energies [eV] at current iteration:
Root 1 : 7.180012896727054 Change is 0.000000000000000
Root 2 : 10.922663088322060 Change is -1.200386765824615
Root 3 : 11.129219632297250 Change is 0.000000000000023
Root 4 : 12.146177505488040
Root 5 : 12.821781341904310 Change is -0.000537368626255
Root 6 : 13.955734558777720 Change is -0.000009716475821
Root 7 : 13.955734558790770 Change is -0.000009716472715
Root 8 : 14.008488998749830 Change is 0.000000000000018
Root 9 : 16.347926035801310 Change is -0.000000034745652
Iteration 5 Dimension 35 NMult 29 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
New state 1 was old state 2
Root 1 not converged, maximum delta is 0.064654649030807
New state 2 was old state 1
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.058928163980683
Root 5 not converged, maximum delta is 0.001347258492360
Root 6 not converged, maximum delta is 0.468872689066013
Root 7 not converged, maximum delta is 0.468872678222877
Root 8 has converged.
Root 9 not converged, maximum delta is 0.008068283667693
Excitation Energies [eV] at current iteration:
Root 1 : 6.815278538538909 Change is -4.107384549783154
Root 2 : 7.180012896727112 Change is 0.000000000000057
Root 3 : 11.129219632297250 Change is -0.000000000000008
Root 4 : 12.133827697512550 Change is -0.012349807975490
Root 5 : 12.821653361645320 Change is -0.000127980258985
Root 6 : 13.955734420928250 Change is -0.000000137849477
Root 7 : 13.955734421288780 Change is -0.000000137501981
Root 8 : 14.008488998749830 Change is 0.000000000000000
Root 9 : 16.347918710469980 Change is -0.000007325331328
Iteration 6 Dimension 41 NMult 35 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.005761346725639
Root 5 has converged.
Root 6 not converged, maximum delta is 0.431738223550582
Root 7 not converged, maximum delta is 0.431738212064732
Root 8 has converged.
Root 9 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.453598415510997
Root 2 : 7.180012896727099 Change is -0.000000000000012
Root 3 : 11.129219632297220 Change is -0.000000000000023
Root 4 : 12.132878218501170 Change is -0.000949479011381
Root 5 : 12.821611785358520 Change is -0.000041576286807
Root 6 : 13.955734409911800 Change is -0.000000011016451
Root 7 : 13.955734410005230 Change is -0.000000011283553
Root 8 : 14.008488998749820 Change is -0.000000000000012
Root 9 : 16.347918429223300 Change is -0.000000281246684
Iteration 7 Dimension 45 NMult 41 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.193298777668962
Root 7 not converged, maximum delta is 0.193298787370556
Root 8 has converged.
Root 9 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.529108215523587
Root 2 : 7.180012896727054 Change is -0.000000000000045
Root 3 : 11.129219632297230 Change is 0.000000000000008
Root 4 : 12.132874069388820 Change is -0.000004149112345
Root 5 : 12.821611785358520 Change is 0.000000000000006
Root 6 : 13.955734408398850 Change is -0.000000001512952
Root 7 : 13.955734408612760 Change is -0.000000001392472
Root 8 : 14.008488998749800 Change is -0.000000000000024
Root 9 : 16.347918429010110 Change is -0.000000000213191
Iteration 8 Dimension 47 NMult 45 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.415068370935881
Root 7 not converged, maximum delta is 0.415068382752799
Root 8 has converged.
Root 9 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.536054761330129
Root 2 : 7.180012896727099 Change is 0.000000000000045
Root 3 : 11.129219632297220 Change is -0.000000000000015
Root 4 : 12.132873717735200 Change is -0.000000351653616
Root 5 : 12.821611785358520 Change is 0.000000000000000
Root 6 : 13.955734408393990 Change is -0.000000000004855
Root 7 : 13.955734408403590 Change is -0.000000000209173
Root 8 : 14.008488998749810 Change is 0.000000000000018
Root 9 : 16.347918428880240 Change is -0.000000000129873
Iteration 9 Dimension 48 NMult 47 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.327394631664473
Root 7 not converged, maximum delta is 0.327394632882176
Root 8 has converged.
Root 9 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.536515459552434
Root 2 : 7.180012896727112 Change is 0.000000000000012
Root 3 : 11.129219632297020 Change is -0.000000000000192
Root 4 : 12.132873708628250 Change is -0.000000009106949
Root 5 : 12.821611785358540 Change is 0.000000000000020
Root 6 : 13.955734408395880 Change is 0.000000000001891
Root 7 : 13.955734408401610 Change is -0.000000000001979
Root 8 : 14.008488998749850 Change is 0.000000000000036
Root 9 : 16.347918428880120 Change is -0.000000000000121
Iteration 10 Dimension 49 NMult 48 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.192123437942085
Root 7 not converged, maximum delta is 0.192123437607951
Root 8 has converged.
Root 9 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.536525353560533
Root 2 : 7.180012896728142 Change is 0.000000000001030
Root 3 : 11.129219632295570 Change is -0.000000000001455
Root 4 : 12.132873699877220 Change is -0.000000008751034
Root 5 : 12.821611785359710 Change is 0.000000000001166
Root 6 : 13.955734408398640 Change is 0.000000000002764
Root 7 : 13.955734408399200 Change is -0.000000000002411
Root 8 : 14.008488998750020 Change is 0.000000000000175
Root 9 : 16.347918428880390 Change is 0.000000000000275
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN
S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN
ExtSpn: IState= 2 X2= 1.098 Y2= 0.098 X2-Y2-1=-2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.00D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.026 Y2= 0.026 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 9 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 1.8001 3.2402 0.5700
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0619 0.0038 0.0013
9 1.0713 0.8347 0.0000 1.8444 0.7387
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.4733 0.2240 0.5660
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0388 0.0015 0.0020
9 -0.5326 -0.4149 0.0000 0.4558 0.5058
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 NaN NaN NaN
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 0.6469 -0.8303 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 NaN NaN NaN NaN NaN NaN
2 0.0000 0.0000 -1.4758 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8891 -0.8891 -0.7454 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.1211 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.8303 -0.6469
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 NaN NaN NaN NaN 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
9 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 NaN NaN NaN NaN
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
9 -490.0747 490.0746 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.8520 0.8520 0.5680
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 -0.0024 0.0024 0.0016
9 -0.5705 -0.3463 0.0000 0.9169 0.6112
Excitation energies and oscillator strengths:
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
CIS wavefunction symmetry could not be determined.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 7.1800 eV 172.68 nm f=0.5700 <S**2>=0.000
1A -> 2A 0.72112
1A -> 4A 0.16870
1B -> 2B 0.72112
1B -> 4B 0.16870
1A <- 2A -0.21561
1B <- 2B -0.21561
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.1292 eV 111.40 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70698
1B -> 3B -0.70698
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.1329 eV 102.19 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70329
1B -> 4B -0.70329
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.8216 eV 96.70 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70582
1B -> 3B 0.70582
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.9557 eV 88.84 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.31046
1A -> 6A 0.63600
1B -> 5B -0.31044
1B -> 6B -0.63601
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9557 eV 88.84 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.63600
1A -> 6A 0.31046
1B -> 5B 0.63601
1B -> 6B -0.31044
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.0085 eV 88.51 nm f=0.0013 <S**2>=0.000
1A -> 2A 0.19517
1A -> 4A -0.68841
1B -> 2B 0.19517
1B -> 4B -0.68841
1A <- 2A -0.11059
1B <- 2B -0.11059
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.3479 eV 75.84 nm f=0.7387 <S**2>=0.000
1A -> 5A 0.43805
1A -> 6A 0.55543
1B -> 5B 0.43803
1B -> 6B 0.55544
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 9 LETran= 172.
Leave Link 914 at Wed Jan 20 14:03:08 2021, MaxMem= 33554432 cpu: 9.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 24 3.212534
Leave Link 108 at Wed Jan 20 14:03:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.700000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.700000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 347.0277511 347.0277511
Leave Link 202 at Wed Jan 20 14:03:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.3112807109 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:03:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.21D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:03:09 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:03:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:03:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.03717177372503
Leave Link 401 at Wed Jan 20 14:03:10 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071905.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.03497566733980
DIIS: error= 1.61D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.03497566733980 IErMin= 1 ErrMin= 1.61D-03
ErrMax= 1.61D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-05 BMatP= 6.66D-05
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.61D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.483 Goal= None Shift= 0.000
Gap= 1.483 Goal= None Shift= 0.000
GapD= 1.483 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.96D-05 MaxDP=1.49D-03 OVMax= 4.68D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.03499697624556 Delta-E= -0.000021308906 Rises=F Damp=F
DIIS: error= 2.51D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.03499697624556 IErMin= 2 ErrMin= 2.51D-04
ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-06 BMatP= 6.66D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03
Coeff-Com: 0.115D+00 0.885D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.115D+00 0.885D+00
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=2.05D-05 MaxDP=4.35D-04 DE=-2.13D-05 OVMax= 1.10D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.03499815330172 Delta-E= -0.000001177056 Rises=F Damp=F
DIIS: error= 2.85D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.03499815330172 IErMin= 3 ErrMin= 2.85D-05
ErrMax= 2.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 1.72D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.504D-02 0.828D-01 0.922D+00
Coeff: -0.504D-02 0.828D-01 0.922D+00
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=1.99D-06 MaxDP=3.92D-05 DE=-1.18D-06 OVMax= 1.11D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.03499749930208 Delta-E= 0.000000654000 Rises=F Damp=F
DIIS: error= 6.65D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.03499749930208 IErMin= 1 ErrMin= 6.65D-06
ErrMax= 6.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-09 BMatP= 1.43D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=1.99D-06 MaxDP=3.92D-05 DE= 6.54D-07 OVMax= 1.03D-05
Cycle 5 Pass 1 IDiag 1:
E= -1.03499749940150 Delta-E= -0.000000000099 Rises=F Damp=F
DIIS: error= 1.60D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.03499749940150 IErMin= 2 ErrMin= 1.60D-06
ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-11 BMatP= 1.43D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.226D-01 0.977D+00
Coeff: 0.226D-01 0.977D+00
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=1.93D-07 MaxDP=4.49D-06 DE=-9.94D-11 OVMax= 2.36D-05
Cycle 6 Pass 1 IDiag 1:
E= -1.03499749902395 Delta-E= 0.000000000378 Rises=F Damp=F
DIIS: error= 5.43D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1.03499749940150 IErMin= 2 ErrMin= 1.60D-06
ErrMax= 5.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-10 BMatP= 5.27D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.191D-01 0.785D+00 0.234D+00
Coeff: -0.191D-01 0.785D+00 0.234D+00
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=1.49D-07 MaxDP=3.36D-06 DE= 3.78D-10 OVMax= 1.83D-05
Cycle 7 Pass 1 IDiag 1:
E= -1.03499749943779 Delta-E= -0.000000000414 Rises=F Damp=F
DIIS: error= 2.25D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.03499749943779 IErMin= 4 ErrMin= 2.25D-08
ErrMax= 2.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-14 BMatP= 5.27D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.206D-02 0.706D-01 0.238D-01 0.908D+00
Coeff: -0.206D-02 0.706D-01 0.238D-01 0.908D+00
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=1.66D-09 MaxDP=4.34D-08 DE=-4.14D-10 OVMax= 1.03D-07
SCF Done: E(UB-LYP) = -1.03499749944 A.U. after 7 cycles
NFock= 7 Conv=0.17D-08 -V/T= 2.2903
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.021386816496D-01 PE=-2.535961428121D+00 EE= 3.875445360984D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:03:11 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12535484D+02
**** Warning!!: The largest beta MO coefficient is 0.12535484D+02
Leave Link 801 at Wed Jan 20 14:03:12 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 9 dimension of matrix: 138
*** WARNING: Number of orthogonal guesses is 8
Iteration 1 Dimension 8 NMult 0 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
New state 5 was old state 7
New state 7 was old state 5
Excitation Energies [eV] at current iteration:
Root 1 : 6.967547259633728
Root 2 : 11.092215342066980
Root 3 : 12.010415800658150
Root 4 : 12.769397414497370
Root 5 : 13.832439979162780
Root 6 : 13.918119395607910
Root 7 : 13.918119396970320
Root 8 : 16.273674126881900
Iteration 2 Dimension 16 NMult 8 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001289027739342
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
New state 6 was old state 7
Root 6 not converged, maximum delta is 0.165954393489374
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.165954419156622
Root 8 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.967261671604889 Change is -0.000285588028839
Root 2 : 11.091908828037770 Change is -0.000306514029205
Root 3 : 12.010377498912560 Change is -0.000038301745590
Root 4 : 12.769141248394320 Change is -0.000256166103048
Root 5 : 13.832065964553980 Change is -0.000374014608801
Root 6 : 13.918061309040130 Change is -0.000058087930196
Root 7 : 13.918061318192450 Change is -0.000058077415462
Root 8 : 16.273467018307970 Change is -0.000207108573928
Iteration 3 Dimension 19 NMult 16 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001841267347275
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.038067918486102
Root 7 not converged, maximum delta is 0.038067811728807
Root 8 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.967261671604900 Change is 0.000000000000012
Root 2 : 11.091589109630720 Change is -0.000319718407047
Root 3 : 12.010377498912580 Change is 0.000000000000020
Root 4 : 12.769141248394310 Change is -0.000000000000018
Root 5 : 13.832065964553950 Change is -0.000000000000033
Root 6 : 13.918036422580950 Change is -0.000024886459183
Root 7 : 13.918036424223880 Change is -0.000024893968576
Root 8 : 16.273467010004840 Change is -0.000000008303128
Iteration 4 Dimension 22 NMult 19 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001451752420103
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.133016579459121
Root 7 not converged, maximum delta is 0.133016470280173
Root 8 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.967261671604889 Change is -0.000000000000012
Root 2 : 11.091430587813980 Change is -0.000158521816742
Root 3 : 12.010377498912580 Change is 0.000000000000000
Root 4 : 12.769141248394330 Change is 0.000000000000026
Root 5 : 13.832065964553990 Change is 0.000000000000039
Root 6 : 13.918032210950160 Change is -0.000004211630781
Root 7 : 13.918032211007770 Change is -0.000004213216106
Root 8 : 16.273466989045170 Change is -0.000000020959670
Iteration 5 Dimension 25 NMult 22 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001264790534755
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.185396739760125
Root 7 not converged, maximum delta is 0.185396748519674
Root 8 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.967261671604878 Change is -0.000000000000011
Root 2 : 11.091351828173740 Change is -0.000078759640242
Root 3 : 12.010377498912570 Change is -0.000000000000006
Root 4 : 12.769141248394330 Change is 0.000000000000000
Root 5 : 13.832065964553970 Change is -0.000000000000012
Root 6 : 13.918032178338630 Change is -0.000000032611535
Root 7 : 13.918032178417420 Change is -0.000000032590348
Root 8 : 16.273466988914200 Change is -0.000000000130969
Iteration 6 Dimension 28 NMult 25 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001036075180644
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.967261671604913 Change is 0.000000000000035
Root 2 : 11.091305404096190 Change is -0.000046424077544
Root 3 : 12.010377498912560 Change is -0.000000000000014
Root 4 : 12.769141248394360 Change is 0.000000000000032
Root 5 : 13.832065964553950 Change is -0.000000000000021
Root 6 : 13.918032175211300 Change is -0.000000003127334
Root 7 : 13.918032175244310 Change is -0.000000003173109
Root 8 : 16.273466675222180 Change is -0.000000313692020
Iteration 7 Dimension 29 NMult 28 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.047741944249089
Root 7 not converged, maximum delta is 0.047741944505681
Root 8 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.967261671604889 Change is -0.000000000000024
Root 2 : 11.091300573735620 Change is -0.000004830360576
Root 3 : 12.010377498912540 Change is -0.000000000000021
Root 4 : 12.769141248394360 Change is 0.000000000000000
Root 5 : 13.832065964553930 Change is -0.000000000000024
Root 6 : 13.918032175211050 Change is -0.000000000000248
Root 7 : 13.918032175245660 Change is 0.000000000001347
Root 8 : 16.273466675222870 Change is 0.000000000000689
Iteration 8 Dimension 31 NMult 29 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.021323084614417
Root 7 not converged, maximum delta is 0.021323087943824
Root 8 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.967261671604889 Change is 0.000000000000000
Root 2 : 11.091300573735400 Change is -0.000000000000216
Root 3 : 12.010377498912570 Change is 0.000000000000035
Root 4 : 12.769141248394320 Change is -0.000000000000045
Root 5 : 13.832065964553950 Change is 0.000000000000018
Root 6 : 13.918032174763630 Change is -0.000000000447414
Root 7 : 13.918032174853160 Change is -0.000000000392504
Root 8 : 16.273466662947310 Change is -0.000000012275564
Iteration 9 Dimension 32 NMult 31 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
New state 6 was old state 7
Root 6 not converged, maximum delta is 0.063210424868821
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.063210421508350
Root 8 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.967261671604925 Change is 0.000000000000036
Root 2 : 11.091300573735370 Change is -0.000000000000029
Root 3 : 12.010377498912580 Change is 0.000000000000014
Root 4 : 12.769141248394320 Change is 0.000000000000006
Root 5 : 13.832065964553960 Change is 0.000000000000012
Root 6 : 13.918032174748530 Change is -0.000000000104623
Root 7 : 13.918032174762750 Change is -0.000000000000882
Root 8 : 16.273466661598510 Change is -0.000000001348799
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.110 Y2= 0.110 X2-Y2-1= 1.78D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 3 X2= 1.007 Y2= 0.007 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.027 Y2= 0.027 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.001 Y2= 0.001 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8171 3.3019 0.5636
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0237 0.0006 0.0002
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 1.0755 0.8379 0.0000 1.8587 0.7411
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.4636 0.2149 0.5595
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 -0.0196 0.0004 0.0005
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.5300 -0.4130 0.0000 0.4515 0.5033
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.6634 -0.8514 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.4892 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8933 -0.8933 -0.7366 0.0000 0.0000 0.0000
5 0.0000 0.0000 -0.0629 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 -0.8514 -0.6634
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 -504.4952 504.4883 0.0000 -0.0023
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.8423 0.8423 0.5616
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 -0.0005 0.0005 0.0003
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 -0.5700 -0.3460 0.0000 0.9161 0.6107
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 6.9673 eV 177.95 nm f=0.5636 <S**2>=0.000
1A -> 2A 0.72648
1A -> 4A 0.16365
1B -> 2B 0.72648
1B -> 4B 0.16365
1A <- 2A -0.22927
1B <- 2B -0.22927
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.778955333140
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 11.0913 eV 111.79 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70695
1B -> 3B -0.70695
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.0104 eV 103.23 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70192
1B -> 4B -0.70192
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 12.7691 eV 97.10 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70550
1B -> 3B 0.70550
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 13.8321 eV 89.64 nm f=0.0002 <S**2>=0.000
1A -> 2A 0.19177
1A -> 4A -0.68963
1B -> 2B 0.19177
1B -> 4B -0.68963
1A <- 2A -0.11213
1B <- 2B -0.11213
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.9180 eV 89.08 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.27283
1A -> 6A 0.65303
1B -> 5B -0.65303
1B -> 6B 0.27283
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9180 eV 89.08 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.65303
1A -> 6A 0.27283
1B -> 5B -0.27283
1B -> 6B -0.65303
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.2735 eV 76.19 nm f=0.7411 <S**2>=0.000
1A -> 5A 0.10654
1A -> 6A 0.69929
1B -> 5B 0.69929
1B -> 6B 0.10654
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 8 LETran= 154.
Leave Link 914 at Wed Jan 20 14:03:20 2021, MaxMem= 33554432 cpu: 7.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 25 3.307021
Leave Link 108 at Wed Jan 20 14:03:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.750000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.750000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 327.4808818 327.4808818
Leave Link 202 at Wed Jan 20 14:03:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.3023869763 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:03:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.27D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:03:20 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:03:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:03:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.03106299448984
Leave Link 401 at Wed Jan 20 14:03:21 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071905.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.02885411781681
DIIS: error= 1.50D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.02885411781681 IErMin= 1 ErrMin= 1.50D-03
ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-05 BMatP= 5.66D-05
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.522 Goal= None Shift= 0.000
Gap= 1.522 Goal= None Shift= 0.000
GapD= 1.522 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.64D-05 MaxDP=1.43D-03 OVMax= 4.39D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.02887277993858 Delta-E= -0.000018662122 Rises=F Damp=F
DIIS: error= 2.30D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.02887277993858 IErMin= 2 ErrMin= 2.30D-04
ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 5.66D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03
Coeff-Com: 0.115D+00 0.885D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.115D+00 0.885D+00
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=1.94D-05 MaxDP=4.12D-04 DE=-1.87D-05 OVMax= 1.01D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.02887377361655 Delta-E= -0.000000993678 Rises=F Damp=F
DIIS: error= 2.49D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.02887377361655 IErMin= 3 ErrMin= 2.49D-05
ErrMax= 2.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-08 BMatP= 1.43D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.515D-02 0.770D-01 0.928D+00
Coeff: -0.515D-02 0.770D-01 0.928D+00
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=1.80D-06 MaxDP=3.50D-05 DE=-9.94D-07 OVMax= 9.77D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.02887358282473 Delta-E= 0.000000190792 Rises=F Damp=F
DIIS: error= 9.79D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.02887358282473 IErMin= 1 ErrMin= 9.79D-06
ErrMax= 9.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-09 BMatP= 2.59D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=1.80D-06 MaxDP=3.50D-05 DE= 1.91D-07 OVMax= 8.19D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.02887358301564 Delta-E= -0.000000000191 Rises=F Damp=F
DIIS: error= 2.23D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.02887358301564 IErMin= 2 ErrMin= 2.23D-07
ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-12 BMatP= 2.59D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.215D-01 0.102D+01
Coeff: -0.215D-01 0.102D+01
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=1.74D-08 MaxDP=2.20D-07 DE=-1.91D-10 OVMax= 3.19D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.02887358301577 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.84D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.02887358301577 IErMin= 3 ErrMin= 4.84D-08
ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-14 BMatP= 1.66D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.271D-02 0.122D+00 0.880D+00
Coeff: -0.271D-02 0.122D+00 0.880D+00
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=5.60D-09 MaxDP=1.40D-07 DE=-1.27D-13 OVMax= 6.86D-07
SCF Done: E(UB-LYP) = -1.02887358302 A.U. after 6 cycles
NFock= 6 Conv=0.56D-08 -V/T= 2.2862
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.999264776646D-01 PE=-2.510823901073D+00 EE= 3.796368640554D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12521846D+02
**** Warning!!: The largest beta MO coefficient is 0.12521846D+02
Leave Link 801 at Wed Jan 20 14:03:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 8 dimension of matrix: 138
Iteration 1 Dimension 8 NMult 0 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 6.760863912404977
Root 2 : 11.056722063387140
Root 3 : 11.891000464056790
Root 4 : 12.721299946528610
Root 5 : 13.671382705722480
Root 6 : 13.888099220158680
Root 7 : 13.888099228758320
Root 8 : 16.207308705854220
Iteration 2 Dimension 16 NMult 8 NNew 8
CISAX will form 8 AO SS matrices at one time.
NMat= 8 NSing= 8 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001987803774321
Root 4 not converged, maximum delta is 0.001650546658742
Root 5 has converged.
New state 6 was old state 7
Root 6 not converged, maximum delta is 0.305384487161275
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.305384010621902
Root 8 not converged, maximum delta is 0.001013545055035
Excitation Energies [eV] at current iteration:
Root 1 : 6.760484543007438 Change is -0.000379369397539
Root 2 : 11.056523623872200 Change is -0.000198439514945
Root 3 : 11.890736152375700 Change is -0.000264311681089
Root 4 : 12.720661765089700 Change is -0.000638181438915
Root 5 : 13.670700449123830 Change is -0.000682256598650
Root 6 : 13.888027628937320 Change is -0.000071599821001
Root 7 : 13.888027688695140 Change is -0.000071531463547
Root 8 : 16.206832363777800 Change is -0.000476342076417
Iteration 3 Dimension 21 NMult 16 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.012914334274622
Root 4 not converged, maximum delta is 0.003622929970207
Root 5 has converged.
Root 6 not converged, maximum delta is 0.028635592382861
Root 7 not converged, maximum delta is 0.028636307756783
Root 8 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.760484543007414 Change is -0.000000000000024
Root 2 : 11.056523623872180 Change is -0.000000000000021
Root 3 : 11.887511162954600 Change is -0.003224989421098
Root 4 : 12.719823588267500 Change is -0.000838176822202
Root 5 : 13.670700449123810 Change is -0.000000000000018
Root 6 : 13.887993062953380 Change is -0.000034565983933
Root 7 : 13.887993071619750 Change is -0.000034617075386
Root 8 : 16.206705753849800 Change is -0.000126609928004
Iteration 4 Dimension 25 NMult 21 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
New state 2 was old state 3
Root 2 not converged, maximum delta is 0.650343118697117
New state 3 was old state 2
Root 3 has converged.
No map to state 4
New state 5 was old state 4
Root 5 not converged, maximum delta is 0.003240048230496
New state 6 was old state 5
Root 6 has converged.
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.027419960523514
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.027419675731848
Excitation Energies [eV] at current iteration:
Root 1 : 6.760484543007426 Change is 0.000000000000012
Root 2 : 10.924382303934830 Change is -0.963128859019769
Root 3 : 11.056523623872400 Change is 0.000000000000230
Root 4 : 11.929374574725440
Root 5 : 12.719415136508530 Change is -0.000408451758963
Root 6 : 13.670700449123800 Change is -0.000000000000012
Root 7 : 13.887988871211820 Change is -0.000004191741567
Root 8 : 13.887988874453720 Change is -0.000004197166032
Iteration 5 Dimension 30 NMult 25 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
New state 1 was old state 2
Root 1 not converged, maximum delta is 0.105629705472523
New state 2 was old state 1
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.097842748556297
Root 5 not converged, maximum delta is 0.001231308883859
Root 6 has converged.
Root 7 not converged, maximum delta is 0.005176488904519
Root 8 not converged, maximum delta is 0.005176506845753
Excitation Energies [eV] at current iteration:
Root 1 : 6.459891139668405 Change is -4.464491164266427
Root 2 : 6.760484543007402 Change is -0.000000000000024
Root 3 : 11.056523623872210 Change is -0.000000000000193
Root 4 : 11.903314509515090 Change is -0.026060065210349
Root 5 : 12.719310343779030 Change is -0.000104792729501
Root 6 : 13.670700449123630 Change is -0.000000000000163
Root 7 : 13.887988795847920 Change is -0.000000075363893
Root 8 : 13.887988797687100 Change is -0.000000076766622
Iteration 6 Dimension 35 NMult 30 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.006904487288488
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.825853033012315
Root 2 : 6.760484543007316 Change is -0.000000000000085
Root 3 : 11.056523623869890 Change is -0.000000000002320
Root 4 : 11.901875883697820 Change is -0.001438625817278
Root 5 : 12.719286724084960 Change is -0.000023619694072
Root 6 : 13.670700449121300 Change is -0.000000000002332
Root 7 : 13.887988794465010 Change is -0.000000001382910
Root 8 : 13.887988794477540 Change is -0.000000003209552
Iteration 7 Dimension 37 NMult 35 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.329815495543084
Root 8 not converged, maximum delta is 0.329815660797612
Excitation Energies [eV] at current iteration:
Root 1 : -1.917747206440082
Root 2 : 6.760484543007207 Change is -0.000000000000110
Root 3 : 11.056523623425060 Change is -0.000000000444833
Root 4 : 11.901868361441820 Change is -0.000007522255992
Root 5 : 12.719286724084970 Change is 0.000000000000012
Root 6 : 13.670700449120420 Change is -0.000000000000885
Root 7 : 13.887988794469180 Change is 0.000000000004169
Root 8 : 13.887988794473690 Change is -0.000000000003852
Iteration 8 Dimension 40 NMult 37 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.002687202511456
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.002687359509149
Excitation Energies [eV] at current iteration:
Root 1 : -1.936130785677670
Root 2 : 6.760484543007110 Change is -0.000000000000097
Root 3 : 11.056523617648640 Change is -0.000000005776417
Root 4 : 11.901867217906100 Change is -0.000001143535727
Root 5 : 12.719286724084960 Change is -0.000000000000018
Root 6 : 13.670700449116860 Change is -0.000000000003553
Root 7 : 13.887988794172860 Change is -0.000000000300832
Root 8 : 13.887988794174160 Change is -0.000000000295020
Iteration 9 Dimension 41 NMult 40 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.308810726622868
Root 8 not converged, maximum delta is 0.308810798625689
Excitation Energies [eV] at current iteration:
Root 1 : -1.936232233723947
Root 2 : 6.760484542969851 Change is -0.000000000037259
Root 3 : 11.056517973873210 Change is -0.000005643775435
Root 4 : 11.901867217904320 Change is -0.000000000001775
Root 5 : 12.719286724084960 Change is 0.000000000000006
Root 6 : 13.670700448109820 Change is -0.000000001007047
Root 7 : 13.887988794172360 Change is -0.000000000000498
Root 8 : 13.887988794174420 Change is 0.000000000000254
Iteration 10 Dimension 42 NMult 41 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.432209351859645
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.432209219064773
Excitation Energies [eV] at current iteration:
Root 1 : -1.936263761689775
Root 2 : 6.760484542943379 Change is -0.000000000026472
Root 3 : 11.056505446239690 Change is -0.000012527633514
Root 4 : 11.901867212964110 Change is -0.000000004940213
Root 5 : 12.719286724084960 Change is -0.000000000000006
Root 6 : 13.670700447494950 Change is -0.000000000614866
Root 7 : 13.887988794173230 Change is -0.000000000001184
Root 8 : 13.887988794173610 Change is 0.000000000001251
Iteration 11 Dimension 43 NMult 42 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.152641625993911
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.152641669090224
Excitation Energies [eV] at current iteration:
Root 1 : -1.936271197176144
Root 2 : 6.760484542717993 Change is -0.000000000225385
Root 3 : 11.056504839552130 Change is -0.000000606687563
Root 4 : 11.901867050888380 Change is -0.000000162075729
Root 5 : 12.719286724084960 Change is 0.000000000000000
Root 6 : 13.670700441748420 Change is -0.000000005746532
Root 7 : 13.887988794173130 Change is -0.000000000000480
Root 8 : 13.887988794173700 Change is 0.000000000000474
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN
S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN
ExtSpn: IState= 2 X2= 1.123 Y2= 0.123 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.028 Y2= 0.028 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 8 X2= 1.003 Y2= 0.003 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 1.8321 3.3566 0.5559
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0131 0.0002 0.0001
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.4534 0.2056 0.5516
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0015 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 NaN NaN NaN
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 NaN NaN NaN NaN NaN NaN
2 0.0000 0.0000 -1.4994 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8945 -0.8945 -0.7527 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0050 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 NaN NaN NaN NaN 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
8 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 NaN NaN NaN NaN
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.8307 0.8307 0.5538
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
CIS wavefunction symmetry could not be determined.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.7605 eV 183.40 nm f=0.5559 <S**2>=0.000
1A -> 2A 0.73209
1A -> 4A 0.15858
1B -> 2B 0.73209
1B -> 4B 0.15858
1A <- 2A -0.24311
1B <- 2B -0.24311
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.0565 eV 112.14 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70700
1B -> 3B -0.70700
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.9019 eV 104.17 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70383
1B -> 4B -0.70383
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.7193 eV 97.48 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70586
1B -> 3B 0.70586
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.6707 eV 90.69 nm f=0.0001 <S**2>=0.000
1A -> 2A 0.18835
1A -> 4A -0.69081
1B -> 2B 0.18835
1B -> 4B -0.69081
1A <- 2A -0.11350
1B <- 2B -0.11350
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8880 eV 89.27 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.31505
1A -> 6A 0.63374
1B -> 5B 0.31504
1B -> 6B -0.63375
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8880 eV 89.27 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.63374
1A -> 6A 0.31505
1B -> 5B -0.63375
1B -> 6B -0.31504
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 8 LETran= 154.
Leave Link 914 at Wed Jan 20 14:03:32 2021, MaxMem= 33554432 cpu: 9.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 26 3.401507
Leave Link 108 at Wed Jan 20 14:03:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.800000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.800000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 309.5401854 309.5401854
Leave Link 202 at Wed Jan 20 14:03:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2939873381 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:03:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.32D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:03:32 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:03:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:03:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.02524422560810
Leave Link 401 at Wed Jan 20 14:03:33 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071905.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.02301356196382
DIIS: error= 1.39D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.02301356196382 IErMin= 1 ErrMin= 1.39D-03
ErrMax= 1.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-05 BMatP= 4.84D-05
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.39D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.565 Goal= None Shift= 0.000
Gap= 1.565 Goal= None Shift= 0.000
GapD= 1.565 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.29D-05 MaxDP=1.38D-03 OVMax= 4.12D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.02302993352432 Delta-E= -0.000016371560 Rises=F Damp=F
DIIS: error= 2.12D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.02302993352432 IErMin= 2 ErrMin= 2.12D-04
ErrMax= 2.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 4.84D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.12D-03
Coeff-Com: 0.115D+00 0.885D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.115D+00 0.885D+00
Gap= 0.116 Goal= None Shift= 0.000
Gap= 0.116 Goal= None Shift= 0.000
RMSDP=1.83D-05 MaxDP=3.91D-04 DE=-1.64D-05 OVMax= 9.31D-04
Cycle 3 Pass 0 IDiag 1:
E= -1.02303077538009 Delta-E= -0.000000841856 Rises=F Damp=F
DIIS: error= 2.18D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.02303077538009 IErMin= 3 ErrMin= 2.18D-05
ErrMax= 2.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.20D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.529D-02 0.713D-01 0.934D+00
Coeff: -0.529D-02 0.713D-01 0.934D+00
Gap= 0.116 Goal= None Shift= 0.000
Gap= 0.116 Goal= None Shift= 0.000
RMSDP=1.65D-06 MaxDP=3.81D-05 DE=-8.42D-07 OVMax= 9.38D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.02303112500491 Delta-E= -0.000000349625 Rises=F Damp=F
DIIS: error= 8.91D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.02303112500491 IErMin= 1 ErrMin= 8.91D-06
ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-09 BMatP= 3.32D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.116 Goal= None Shift= 0.000
Gap= 0.116 Goal= None Shift= 0.000
RMSDP=1.65D-06 MaxDP=3.81D-05 DE=-3.50D-07 OVMax= 1.53D-04
Cycle 5 Pass 1 IDiag 1:
E= -1.02303110759707 Delta-E= 0.000000017408 Rises=F Damp=F
DIIS: error= 3.69D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -1.02303112500491 IErMin= 1 ErrMin= 8.91D-06
ErrMax= 3.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 3.32D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.772D+00 0.228D+00
Coeff: 0.772D+00 0.228D+00
Gap= 0.116 Goal= None Shift= 0.000
Gap= 0.116 Goal= None Shift= 0.000
RMSDP=1.16D-06 MaxDP=2.58D-05 DE= 1.74D-08 OVMax= 1.44D-04
Cycle 6 Pass 1 IDiag 1:
E= -1.02303112571492 Delta-E= -0.000000018118 Rises=F Damp=F
DIIS: error= 6.39D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.02303112571492 IErMin= 3 ErrMin= 6.39D-06
ErrMax= 6.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-10 BMatP= 3.32D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.167D-01 0.147D+00 0.870D+00
Coeff: -0.167D-01 0.147D+00 0.870D+00
Gap= 0.116 Goal= None Shift= 0.000
Gap= 0.116 Goal= None Shift= 0.000
RMSDP=1.72D-07 MaxDP=3.90D-06 DE=-1.81D-08 OVMax= 2.13D-05
Cycle 7 Pass 1 IDiag 1:
E= -1.02303112627471 Delta-E= -0.000000000560 Rises=F Damp=F
DIIS: error= 1.11D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.02303112627471 IErMin= 4 ErrMin= 1.11D-08
ErrMax= 1.11D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-15 BMatP= 7.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.244D-03-0.141D-02-0.771D-02 0.101D+01
Coeff: -0.244D-03-0.141D-02-0.771D-02 0.101D+01
Gap= 0.116 Goal= None Shift= 0.000
Gap= 0.116 Goal= None Shift= 0.000
RMSDP=9.84D-10 MaxDP=1.69D-08 DE=-5.60D-10 OVMax= 4.45D-08
SCF Done: E(UB-LYP) = -1.02303112627 A.U. after 7 cycles
NFock= 7 Conv=0.98D-09 -V/T= 2.2814
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.983840353788D-01 PE=-2.487407519885D+00 EE= 3.720050201264D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:03:34 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12511852D+02
**** Warning!!: The largest beta MO coefficient is 0.12511852D+02
Leave Link 801 at Wed Jan 20 14:03:34 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 8 dimension of matrix: 138
*** WARNING: Number of orthogonal guesses is 7
Iteration 1 Dimension 7 NMult 0 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
New state 6 was old state 7
New state 7 was old state 6
Excitation Energies [eV] at current iteration:
Root 1 : 6.559888054746530
Root 2 : 11.024499890913950
Root 3 : 11.796440457000600
Root 4 : 12.674198673335540
Root 5 : 13.524034307685970
Root 6 : 13.865140510083290
Root 7 : 13.865140511106650
Iteration 2 Dimension 14 NMult 7 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001292154538120
Root 6 not converged, maximum delta is 0.349705559518551
Root 7 not converged, maximum delta is 0.349705462440769
Excitation Energies [eV] at current iteration:
Root 1 : 6.559474169737705 Change is -0.000413885008825
Root 2 : 11.024275570780240 Change is -0.000224320133704
Root 3 : 11.796368705909680 Change is -0.000071751090926
Root 4 : 12.673935173485390 Change is -0.000263499850157
Root 5 : 13.522853398381790 Change is -0.001180909304188
Root 6 : 13.865065135445140 Change is -0.000075374638154
Root 7 : 13.865065135838270 Change is -0.000075375268377
Iteration 3 Dimension 17 NMult 14 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001703714132688
Root 6 not converged, maximum delta is 0.006046019634987
Root 7 not converged, maximum delta is 0.006046061707782
Excitation Energies [eV] at current iteration:
Root 1 : 6.559473024708891 Change is -0.000001145028815
Root 2 : 11.024275570780240 Change is 0.000000000000000
Root 3 : 11.796368705886090 Change is -0.000000000023589
Root 4 : 12.673935173485400 Change is 0.000000000000008
Root 5 : 13.521941832424210 Change is -0.000911565957580
Root 6 : 13.865046412087500 Change is -0.000018723357635
Root 7 : 13.865046412125420 Change is -0.000018723712849
Iteration 4 Dimension 20 NMult 17 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001148289761045
Root 6 not converged, maximum delta is 0.288547309032934
Root 7 not converged, maximum delta is 0.288547326038145
Excitation Energies [eV] at current iteration:
Root 1 : 6.559462547739312 Change is -0.000010476969578
Root 2 : 11.024275570780240 Change is 0.000000000000000
Root 3 : 11.796368705878200 Change is -0.000000000007890
Root 4 : 12.673935173485400 Change is 0.000000000000000
Root 5 : 13.521496303115020 Change is -0.000445529309186
Root 6 : 13.865044878931790 Change is -0.000001533155718
Root 7 : 13.865044878948700 Change is -0.000001533176724
Iteration 5 Dimension 23 NMult 20 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.050323928683034
Root 7 not converged, maximum delta is 0.050323928988024
Excitation Energies [eV] at current iteration:
Root 1 : 6.559422325029169 Change is -0.000040222710143
Root 2 : 11.024275570780230 Change is -0.000000000000008
Root 3 : 11.796368705773760 Change is -0.000000000104443
Root 4 : 12.673935173485380 Change is -0.000000000000014
Root 5 : 13.521393607771760 Change is -0.000102695343264
Root 6 : 13.865044860556940 Change is -0.000000018374843
Root 7 : 13.865044860574080 Change is -0.000000018374622
Iteration 6 Dimension 25 NMult 23 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.024436594051521
Root 7 not converged, maximum delta is 0.024436594450691
Excitation Energies [eV] at current iteration:
Root 1 : 6.559422325029169 Change is 0.000000000000000
Root 2 : 11.024275570780260 Change is 0.000000000000023
Root 3 : 11.796368705773770 Change is 0.000000000000014
Root 4 : 12.673935173485390 Change is 0.000000000000006
Root 5 : 13.521393607771840 Change is 0.000000000000085
Root 6 : 13.865044860261220 Change is -0.000000000295724
Root 7 : 13.865044860277260 Change is -0.000000000296817
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.137 Y2= 0.137 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 3 X2= 1.008 Y2= 0.008 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 5 X2= 1.028 Y2= 0.028 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.003 Y2= 0.003 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 7 X2= 1.003 Y2= 0.003 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8453 3.4050 0.5472
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 -0.0510 0.0026 0.0009
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.4430 0.1962 0.5427
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0164 0.0003 0.0004
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.5067 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8973 -0.8973 -0.7423 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0557 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.8174 0.8174 0.5449
2 0.0000 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 -0.0008 0.0008 0.0006
6 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 6.5594 eV 189.02 nm f=0.5472 <S**2>=0.000
1A -> 2A 0.73793
1A -> 4A 0.15357
1B -> 2B 0.73793
1B -> 4B 0.15357
1A <- 2A -0.25711
1B <- 2B -0.25711
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.781976780834
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 11.0243 eV 112.46 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70703
1B -> 3B -0.70703
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.7964 eV 105.10 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70225
1B -> 4B -0.70225
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 12.6739 eV 97.83 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70556
1B -> 3B 0.70556
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 13.5214 eV 91.69 nm f=0.0009 <S**2>=0.000
1A -> 2A 0.18495
1A -> 4A -0.69194
1B -> 2B 0.18495
1B -> 4B -0.69194
1A <- 2A -0.11471
1B <- 2B -0.11471
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.8650 eV 89.42 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.34364
1A -> 6A 0.61871
1B -> 5B 0.34364
1B -> 6B -0.61871
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8650 eV 89.42 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.61871
1A -> 6A 0.34364
1B -> 5B -0.61871
1B -> 6B -0.34364
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 7 LETran= 136.
Leave Link 914 at Wed Jan 20 14:03:41 2021, MaxMem= 33554432 cpu: 6.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 27 3.495993
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.850000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.850000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 293.0343902 293.0343902
Leave Link 202 at Wed Jan 20 14:03:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2860417344 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:03:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.37D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:03:42 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:03:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:03:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.01970697659118
Leave Link 401 at Wed Jan 20 14:03:42 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071877.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.01744973691581
DIIS: error= 1.29D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01744973691581 IErMin= 1 ErrMin= 1.29D-03
ErrMax= 1.29D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.14D-05 BMatP= 4.14D-05
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.29D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.611 Goal= None Shift= 0.000
Gap= 1.611 Goal= None Shift= 0.000
GapD= 1.611 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.92D-05 MaxDP=1.32D-03 OVMax= 3.86D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.01746410787781 Delta-E= -0.000014370962 Rises=F Damp=F
DIIS: error= 1.96D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01746410787781 IErMin= 2 ErrMin= 1.96D-04
ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-06 BMatP= 4.14D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03
Coeff-Com: 0.115D+00 0.885D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.115D+00 0.885D+00
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=1.73D-05 MaxDP=3.68D-04 DE=-1.44D-05 OVMax= 8.57D-04
Cycle 3 Pass 0 IDiag 1:
E= -1.01746482334462 Delta-E= -0.000000715467 Rises=F Damp=F
DIIS: error= 1.92D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.01746482334462 IErMin= 3 ErrMin= 1.92D-05
ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.01D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.554D-02 0.652D-01 0.940D+00
Coeff: -0.554D-02 0.652D-01 0.940D+00
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=1.46D-06 MaxDP=2.82D-05 DE=-7.15D-07 OVMax= 7.58D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.01746483290839 Delta-E= -0.000000009564 Rises=F Damp=F
DIIS: error= 5.03D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01746483290839 IErMin= 1 ErrMin= 5.03D-06
ErrMax= 5.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.19D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=1.46D-06 MaxDP=2.82D-05 DE=-9.56D-09 OVMax= 8.15D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.01746483308794 Delta-E= -0.000000000180 Rises=F Damp=F
DIIS: error= 2.43D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01746483308794 IErMin= 2 ErrMin= 2.43D-07
ErrMax= 2.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-12 BMatP= 1.19D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.298D-01 0.103D+01
Coeff: -0.298D-01 0.103D+01
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=1.38D-08 MaxDP=2.99D-07 DE=-1.80D-10 OVMax= 4.70D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.01746483308827 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.21D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.01746483308827 IErMin= 3 ErrMin= 2.21D-08
ErrMax= 2.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-14 BMatP= 2.21D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.223D-02 0.289D-01 0.973D+00
Coeff: -0.223D-02 0.289D-01 0.973D+00
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=1.97D-09 MaxDP=3.96D-08 DE=-3.29D-13 OVMax= 9.94D-08
SCF Done: E(UB-LYP) = -1.01746483309 A.U. after 6 cycles
NFock= 6 Conv=0.20D-08 -V/T= 2.2759
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.974417695321D-01 PE=-2.465586813448D+00 EE= 3.646384764544D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12505134D+02
**** Warning!!: The largest beta MO coefficient is 0.12505134D+02
Leave Link 801 at Wed Jan 20 14:03:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 7 dimension of matrix: 138
Iteration 1 Dimension 7 NMult 0 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 6.364509551993789
Root 2 : 10.994506167811730
Root 3 : 11.690538560036840
Root 4 : 12.633209213123670
Root 5 : 13.386225360533820
Root 6 : 13.848779690281710
Root 7 : 13.848779690296310
Iteration 2 Dimension 14 NMult 7 NNew 7
CISAX will form 7 AO SS matrices at one time.
NMat= 7 NSing= 7 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.003550763987032
Root 4 not converged, maximum delta is 0.001989873284668
Root 5 has converged.
Root 6 not converged, maximum delta is 0.118094114196284
Root 7 not converged, maximum delta is 0.118094116613636
Excitation Energies [eV] at current iteration:
Root 1 : 6.364150205971217 Change is -0.000359346022572
Root 2 : 10.994315293752820 Change is -0.000190874058916
Root 3 : 11.689828498429390 Change is -0.000710061607448
Root 4 : 12.632522621108650 Change is -0.000686592015023
Root 5 : 13.386048186910430 Change is -0.000177173623383
Root 6 : 13.848699138119380 Change is -0.000080552162330
Root 7 : 13.848699138133380 Change is -0.000080552162931
Iteration 3 Dimension 18 NMult 14 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.018455551836569
Root 4 not converged, maximum delta is 0.002928337335297
Root 5 has converged.
Root 6 not converged, maximum delta is 0.002537228521230
Root 7 not converged, maximum delta is 0.002537231150112
Excitation Energies [eV] at current iteration:
Root 1 : 6.364150205971217 Change is 0.000000000000000
Root 2 : 10.994315293752800 Change is -0.000000000000015
Root 3 : 11.684307092488910 Change is -0.005521405940484
Root 4 : 12.631877411038960 Change is -0.000645210069687
Root 5 : 13.386048186880870 Change is -0.000000000029570
Root 6 : 13.848668443227120 Change is -0.000030694892257
Root 7 : 13.848668443238510 Change is -0.000030694894873
Iteration 4 Dimension 22 NMult 18 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
New state 2 was old state 3
Root 2 not converged, maximum delta is 0.667510979444705
New state 3 was old state 2
Root 3 has converged.
No map to state 4
New state 5 was old state 4
Root 5 not converged, maximum delta is 0.003209796350212
New state 6 was old state 5
Root 6 has converged.
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.036354655446276
Excitation Energies [eV] at current iteration:
Root 1 : 6.364150205945822 Change is -0.000000000025395
Root 2 : 10.329086080145720 Change is -1.355221012343180
Root 3 : 10.994315293752800 Change is 0.000000000000000
Root 4 : 11.729782187190660
Root 5 : 12.631518026893980 Change is -0.000359384144976
Root 6 : 13.386048187001340 Change is 0.000000000120480
Root 7 : 13.848664063827870 Change is -0.000004379399248
Iteration 5 Dimension 26 NMult 22 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
New state 1 was old state 2
Root 1 not converged, maximum delta is 0.081878518071713
New state 2 was old state 1
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.074549551169727
Root 5 not converged, maximum delta is 0.001127366881410
Root 6 has converged.
Root 7 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.902662565595612 Change is -4.426423514550113
Root 2 : 6.364150205264151 Change is -0.000000000681671
Root 3 : 10.994315293752790 Change is -0.000000000000008
Root 4 : 11.706739564237870 Change is -0.023042622952785
Root 5 : 12.631432364760610 Change is -0.000085662133374
Root 6 : 13.386048180824450 Change is -0.000000006176896
Root 7 : 13.848663949894910 Change is -0.000000113932964
Iteration 6 Dimension 29 NMult 26 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.006721908276528
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.640888029208929
Root 2 : 6.364150157440764 Change is -0.000000047823386
Root 3 : 10.994315293752760 Change is -0.000000000000029
Root 4 : 11.705099525796960 Change is -0.001640038440913
Root 5 : 12.631414641457540 Change is -0.000017723303069
Root 6 : 13.386047562508630 Change is -0.000000618315817
Root 7 : 13.848663949894540 Change is -0.000000000000372
Iteration 7 Dimension 31 NMult 29 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.032762368977039
Root 2 : 6.364149687401820 Change is -0.000000470038945
Root 3 : 10.994315293752020 Change is -0.000000000000748
Root 4 : 11.705063771336500 Change is -0.000035754460462
Root 5 : 12.631414641459410 Change is 0.000000000001867
Root 6 : 13.386041923447280 Change is -0.000005639061352
Root 7 : 13.848663949894490 Change is -0.000000000000048
Iteration 8 Dimension 32 NMult 31 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.125537237096738
Root 2 : 6.364148925401109 Change is -0.000000762000711
Root 3 : 10.994315293749590 Change is -0.000000000002423
Root 4 : 11.705056247728110 Change is -0.000007523608390
Root 5 : 12.631414641459400 Change is -0.000000000000006
Root 6 : 13.386035067340590 Change is -0.000006856106694
Root 7 : 13.848663949894530 Change is 0.000000000000042
Iteration 9 Dimension 33 NMult 32 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.131623140774705
Root 2 : 6.364147092581315 Change is -0.000001832819794
Root 3 : 10.994315293714930 Change is -0.000000000034665
Root 4 : 11.705055881937090 Change is -0.000000365791018
Root 5 : 12.631414641459420 Change is 0.000000000000020
Root 6 : 13.386018294458580 Change is -0.000016772882008
Root 7 : 13.848663949894470 Change is -0.000000000000066
Iteration 10 Dimension 34 NMult 33 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.132065088008722
Root 2 : 6.364146713376376 Change is -0.000000379204939
Root 3 : 10.994315293384750 Change is -0.000000000330174
Root 4 : 11.705055881836200 Change is -0.000000000100890
Root 5 : 12.631414641459450 Change is 0.000000000000026
Root 6 : 13.386010061696690 Change is -0.000008232761887
Root 7 : 13.848663949894520 Change is 0.000000000000048
Iteration 11 Dimension 35 NMult 34 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.132145067487262
Root 2 : 6.364140917322586 Change is -0.000005796053791
Root 3 : 10.994315265022400 Change is -0.000000028362354
Root 4 : 11.705055877121430 Change is -0.000000004714769
Root 5 : 12.631414641459380 Change is -0.000000000000065
Root 6 : 13.386003615325440 Change is -0.000006446371249
Root 7 : 13.848663949894490 Change is -0.000000000000024
Iteration 12 Dimension 36 NMult 35 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.132147740748440
Root 2 : 6.364132948993817 Change is -0.000007968328769
Root 3 : 10.994305739421740 Change is -0.000009525600658
Root 4 : 11.705055877050890 Change is -0.000000000070534
Root 5 : 12.631414641459400 Change is 0.000000000000020
Root 6 : 13.385962074347090 Change is -0.000041540978354
Root 7 : 13.848663949894500 Change is 0.000000000000006
Iteration 13 Dimension 37 NMult 36 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.132148588689809
Root 2 : 6.364115512491219 Change is -0.000017436502597
Root 3 : 10.994282060575460 Change is -0.000023678846282
Root 4 : 11.705055876675170 Change is -0.000000000375723
Root 5 : 12.631414641459400 Change is 0.000000000000000
Root 6 : 13.385922138274460 Change is -0.000039936072625
Root 7 : 13.848663949894500 Change is 0.000000000000006
Iteration 14 Dimension 38 NMult 37 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.132148894703648
Root 2 : 6.364046787313174 Change is -0.000068725178046
Root 3 : 10.994279827943770 Change is -0.000002232631691
Root 4 : 11.705055874294210 Change is -0.000000002380965
Root 5 : 12.631414641459260 Change is -0.000000000000137
Root 6 : 13.385870086563960 Change is -0.000052051710498
Root 7 : 13.848663949893660 Change is -0.000000000000843
Iteration 15 Dimension 39 NMult 38 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.132148901524390
Root 2 : 6.364044870953364 Change is -0.000001916359810
Root 3 : 10.994279728492220 Change is -0.000000099451550
Root 4 : 11.705055871690270 Change is -0.000000002603933
Root 5 : 12.631414641459400 Change is 0.000000000000137
Root 6 : 13.385865530560310 Change is -0.000004556003650
Root 7 : 13.848663949894480 Change is 0.000000000000819
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN
S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN
ExtSpn: IState= 2 X2= 1.152 Y2= 0.152 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.028 Y2= 0.028 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 7 X2= 1.002 Y2= 0.002 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 1.8559 3.4444 0.5370
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0859 0.0074 0.0024
7 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.4322 0.1868 0.5324
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0326 0.0011 0.0014
7 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 NaN NaN NaN
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 NaN NaN NaN NaN NaN NaN
2 0.0000 0.0000 -1.5108 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8979 -0.8979 -0.7563 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1140 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 NaN NaN NaN NaN 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
7 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 NaN NaN NaN NaN
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.8020 0.8020 0.5347
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0028 0.0028 0.0019
7 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
CIS wavefunction symmetry could not be determined.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.3640 eV 194.82 nm f=0.5370 <S**2>=0.000
1A -> 2A 0.74400
1A -> 4A 0.14861
1B -> 2B 0.74399
1B -> 4B 0.14861
1A <- 2A -0.27127
1B <- 2B -0.27127
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.9943 eV 112.77 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70704
1B -> 3B -0.70704
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.7051 eV 105.92 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70427
1B -> 4B -0.70427
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.6314 eV 98.16 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70591
1B -> 3B 0.70591
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.3859 eV 92.62 nm f=0.0024 <S**2>=0.000
1A -> 2A 0.18166
1A -> 4A -0.69304
1B -> 2B 0.18166
1B -> 4B -0.69304
1A <- 2A -0.11581
1B <- 2B -0.11581
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8487 eV 89.53 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.55095
1A -> 6A -0.44423
1B -> 5B -0.55096
1B -> 6B 0.44422
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 7 LETran= 136.
Leave Link 914 at Wed Jan 20 14:03:53 2021, MaxMem= 33554432 cpu: 8.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 28 3.590480
Leave Link 108 at Wed Jan 20 14:03:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.900000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.900000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 277.8144600 277.8144600
Leave Link 202 at Wed Jan 20 14:03:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2785143203 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:03:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.41D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:03:53 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:03:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:03:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.01444233773599
Leave Link 401 at Wed Jan 20 14:03:53 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071877.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.01215625925091
DIIS: error= 1.19D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01215625925091 IErMin= 1 ErrMin= 1.19D-03
ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-05 BMatP= 3.55D-05
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.655 Goal= None Shift= 0.000
Gap= 1.655 Goal= None Shift= 0.000
GapD= 1.655 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.55D-05 MaxDP=1.26D-03 OVMax= 3.63D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.01216887875173 Delta-E= -0.000012619501 Rises=F Damp=F
DIIS: error= 1.83D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01216887875173 IErMin= 2 ErrMin= 1.83D-04
ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.58D-07 BMatP= 3.55D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.83D-03
Coeff-Com: 0.116D+00 0.884D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.115D+00 0.885D+00
Gap= 0.102 Goal= None Shift= 0.000
Gap= 0.102 Goal= None Shift= 0.000
RMSDP=1.64D-05 MaxDP=3.48D-04 DE=-1.26D-05 OVMax= 7.91D-04
Cycle 3 Pass 0 IDiag 1:
E= -1.01216948847380 Delta-E= -0.000000609722 Rises=F Damp=F
DIIS: error= 1.70D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.01216948847380 IErMin= 3 ErrMin= 1.70D-05
ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-09 BMatP= 8.58D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.575D-02 0.594D-01 0.946D+00
Coeff: -0.575D-02 0.594D-01 0.946D+00
Gap= 0.102 Goal= None Shift= 0.000
Gap= 0.102 Goal= None Shift= 0.000
RMSDP=1.31D-06 MaxDP=2.56D-05 DE=-6.10D-07 OVMax= 6.68D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.01216825883177 Delta-E= 0.000001229642 Rises=F Damp=F
DIIS: error= 5.76D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01216825883177 IErMin= 1 ErrMin= 5.76D-06
ErrMax= 5.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 1.23D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.102 Goal= None Shift= 0.000
Gap= 0.102 Goal= None Shift= 0.000
RMSDP=1.31D-06 MaxDP=2.56D-05 DE= 1.23D-06 OVMax= 1.07D-05
Cycle 5 Pass 1 IDiag 1:
E= -1.01216825898586 Delta-E= -0.000000000154 Rises=F Damp=F
DIIS: error= 1.76D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01216825898586 IErMin= 2 ErrMin= 1.76D-06
ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-11 BMatP= 1.23D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.262D-01 0.974D+00
Coeff: 0.262D-01 0.974D+00
Gap= 0.102 Goal= None Shift= 0.000
Gap= 0.102 Goal= None Shift= 0.000
RMSDP=2.66D-07 MaxDP=6.13D-06 DE=-1.54D-10 OVMax= 3.33D-05
Cycle 6 Pass 1 IDiag 1:
E= -1.01216825809472 Delta-E= 0.000000000891 Rises=F Damp=F
DIIS: error= 8.34D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1.01216825898586 IErMin= 2 ErrMin= 1.76D-06
ErrMax= 8.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 6.01D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.272D-01 0.847D+00 0.180D+00
Coeff: -0.272D-01 0.847D+00 0.180D+00
Gap= 0.102 Goal= None Shift= 0.000
Gap= 0.102 Goal= None Shift= 0.000
RMSDP=2.20D-07 MaxDP=4.83D-06 DE= 8.91D-10 OVMax= 2.76D-05
Cycle 7 Pass 1 IDiag 1:
E= -1.01216825902745 Delta-E= -0.000000000933 Rises=F Damp=F
DIIS: error= 2.23D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.01216825902745 IErMin= 4 ErrMin= 2.23D-08
ErrMax= 2.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-14 BMatP= 6.01D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.133D-02 0.112D-01 0.505D-02 0.985D+00
Coeff: -0.133D-02 0.112D-01 0.505D-02 0.985D+00
Gap= 0.102 Goal= None Shift= 0.000
Gap= 0.102 Goal= None Shift= 0.000
RMSDP=1.20D-09 MaxDP=3.18D-08 DE=-9.33D-10 OVMax= 9.22D-08
SCF Done: E(UB-LYP) = -1.01216825903 A.U. after 7 cycles
NFock= 7 Conv=0.12D-08 -V/T= 2.2699
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.970356921697D-01 PE=-2.445245607467D+00 EE= 3.575273359590D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:03:55 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12500464D+02
**** Warning!!: The largest beta MO coefficient is 0.12500464D+02
Leave Link 801 at Wed Jan 20 14:03:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 7 dimension of matrix: 138
*** WARNING: Number of orthogonal guesses is 6
Iteration 1 Dimension 6 NMult 0 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 6.174624435814020
Root 2 : 10.966477773306580
Root 3 : 11.613754936677800
Root 4 : 12.593473237165700
Root 5 : 13.262382110186050
Root 6 : 13.838509303989310
Iteration 2 Dimension 12 NMult 6 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001670104531530
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.174326363479326 Change is -0.000298072334694
Root 2 : 10.966341174277120 Change is -0.000136599029458
Root 3 : 11.613556626049310 Change is -0.000198310628486
Root 4 : 12.593228497840660 Change is -0.000244739325040
Root 5 : 13.262042980452340 Change is -0.000339129733704
Root 6 : 13.838394343706970 Change is -0.000114960282337
Iteration 3 Dimension 13 NMult 12 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.017524590500435
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.174326363098933 Change is -0.000000000380393
Root 2 : 10.966341174277090 Change is -0.000000000000030
Root 3 : 11.610729514871870 Change is -0.002827111177441
Root 4 : 12.593228497840700 Change is 0.000000000000039
Root 5 : 13.262042950855540 Change is -0.000000029596802
Root 6 : 13.838394343706520 Change is -0.000000000000444
Iteration 4 Dimension 14 NMult 13 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
No map to state 2
New state 3 was old state 2
Root 3 has converged.
New state 4 was old state 3
Root 4 not converged, maximum delta is 0.053680781403062
New state 5 was old state 4
Root 5 has converged.
New state 6 was old state 5
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.174326359703652 Change is -0.000000003395281
Root 2 : 8.764179600298069
Root 3 : 10.966341174277090 Change is 0.000000000000000
Root 4 : 11.620057037739730 Change is 0.009327522867866
Root 5 : 12.593228497840650 Change is -0.000000000000053
Root 6 : 13.262043004515220 Change is 0.000000053659677
Iteration 5 Dimension 16 NMult 14 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
New state 1 was old state 2
Root 1 not converged, maximum delta is 0.060237524033888
New state 2 was old state 1
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.012411595416371
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.484813767531765 Change is -3.279365832766304
Root 2 : 6.174325879927652 Change is -0.000000479776000
Root 3 : 10.966341174277110 Change is 0.000000000000015
Root 4 : 11.618108298243280 Change is -0.001948739496455
Root 5 : 12.593228497840650 Change is 0.000000000000006
Root 6 : 13.262041850064890 Change is -0.000001154450331
Iteration 6 Dimension 18 NMult 16 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002846772154233
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.797552649948725
Root 2 : 6.174317445776847 Change is -0.000008434150806
Root 3 : 10.966341174277110 Change is 0.000000000000000
Root 4 : 11.617745886064210 Change is -0.000362412179067
Root 5 : 12.593228497825700 Change is -0.000000000014954
Root 6 : 13.262003380692210 Change is -0.000038469372677
Iteration 7 Dimension 20 NMult 18 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.978844259202644
Root 2 : 6.174308806649726 Change is -0.000008639127121
Root 3 : 10.966341174275020 Change is -0.000000000002092
Root 4 : 11.617724993434060 Change is -0.000020892630149
Root 5 : 12.593228465666120 Change is -0.000000032159578
Root 6 : 13.261943847879600 Change is -0.000059532812613
Iteration 8 Dimension 21 NMult 20 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.163219716699785
Root 2 : 6.174304096185566 Change is -0.000004710464160
Root 3 : 10.966341174274840 Change is -0.000000000000180
Root 4 : 11.617721254570620 Change is -0.000003738863442
Root 5 : 12.593228455627820 Change is -0.000000010038300
Root 6 : 13.261942771197880 Change is -0.000001076681718
Iteration 9 Dimension 22 NMult 21 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.183561217342140
Root 2 : 6.174303760863864 Change is -0.000000335321702
Root 3 : 10.966341174274340 Change is -0.000000000000503
Root 4 : 11.617720825241870 Change is -0.000000429328749
Root 5 : 12.593228450753770 Change is -0.000000004874053
Root 6 : 13.261942366577370 Change is -0.000000404620516
Iteration 10 Dimension 23 NMult 22 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.185869674730031
Root 2 : 6.174292442796641 Change is -0.000011318067223
Root 3 : 10.966341174261910 Change is -0.000000000012429
Root 4 : 11.617720784130100 Change is -0.000000041111776
Root 5 : 12.593228427669130 Change is -0.000000023084636
Root 6 : 13.261879522528040 Change is -0.000062844049330
Iteration 11 Dimension 24 NMult 23 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.186193916188874
Root 2 : 6.174289362458322 Change is -0.000003080338319
Root 3 : 10.966341173344350 Change is -0.000000000917560
Root 4 : 11.617720783907360 Change is -0.000000000222733
Root 5 : 12.593227966808770 Change is -0.000000460860365
Root 6 : 13.261857705617240 Change is -0.000021816910795
Iteration 12 Dimension 25 NMult 24 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.186255134612838
Root 2 : 6.174281217788738 Change is -0.000008144669584
Root 3 : 10.966341149974020 Change is -0.000000023370323
Root 4 : 11.617720783889750 Change is -0.000000000017613
Root 5 : 12.593223351658970 Change is -0.000004615149801
Root 6 : 13.261818254428560 Change is -0.000039451188676
Iteration 13 Dimension 26 NMult 25 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.186262105190673
Root 2 : 6.174281167182867 Change is -0.000000050605870
Root 3 : 10.966340466395280 Change is -0.000000683578750
Root 4 : 11.617720782398460 Change is -0.000000001491290
Root 5 : 12.593190064697620 Change is -0.000033286961343
Root 6 : 13.261805117045220 Change is -0.000013137383343
Iteration 14 Dimension 27 NMult 26 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.186265702722809
Root 2 : 6.174279769731350 Change is -0.000001397451517
Root 3 : 10.966336761161280 Change is -0.000003705233993
Root 4 : 11.617720781762590 Change is -0.000000000635867
Root 5 : 12.593174284926160 Change is -0.000015779771462
Root 6 : 13.261788030027690 Change is -0.000017087017535
Iteration 15 Dimension 28 NMult 27 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.186267439996157
Root 2 : 6.174277786958805 Change is -0.000001982772545
Root 3 : 10.966328396378950 Change is -0.000008364782332
Root 4 : 11.617720781709990 Change is -0.000000000052604
Root 5 : 12.593173089426290 Change is -0.000001195499867
Root 6 : 13.261776035729070 Change is -0.000011994298619
Iteration 16 Dimension 29 NMult 28 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.186268144426426
Root 2 : 6.174272561241821 Change is -0.000005225716984
Root 3 : 10.966323895083270 Change is -0.000004501295680
Root 4 : 11.617720781641690 Change is -0.000000000068297
Root 5 : 12.593156098889940 Change is -0.000016990536351
Root 6 : 13.261771736448770 Change is -0.000004299280299
Iteration 17 Dimension 30 NMult 29 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.186268323733184
Root 2 : 6.174249411834126 Change is -0.000023149407695
Root 3 : 10.966323632088520 Change is -0.000000262994746
Root 4 : 11.617720779974230 Change is -0.000000001667463
Root 5 : 12.593152589318040 Change is -0.000003509571902
Root 6 : 13.261771426671310 Change is -0.000000309777455
Iteration 18 Dimension 31 NMult 30 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.186268324798969
Root 2 : 6.174249184464489 Change is -0.000000227369638
Root 3 : 10.966323631178640 Change is -0.000000000909878
Root 4 : 11.617720779955720 Change is -0.000000000018510
Root 5 : 12.593152528839810 Change is -0.000000060478235
Root 6 : 13.261718926815480 Change is -0.000052499855832
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN
S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN
ExtSpn: IState= 2 X2= 1.168 Y2= 0.168 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 6 X2= 1.029 Y2= 0.029 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 1.8658 3.4813 0.5266
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.1186 0.0141 0.0046
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.4214 0.1776 0.5217
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0474 0.0023 0.0031
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 NaN NaN NaN
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 NaN NaN NaN NaN NaN NaN
2 0.0000 0.0000 -1.5130 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8994 -0.8994 -0.7445 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.1705 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 NaN NaN NaN NaN 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
6 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 NaN NaN NaN NaN
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.7862 0.7862 0.5242
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
6 0.0000 0.0000 -0.0056 0.0056 0.0038
Excitation energies and oscillator strengths:
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
CIS wavefunction symmetry could not be determined.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 6.1742 eV 200.81 nm f=0.5266 <S**2>=0.000
1A -> 2A 0.75028
1A -> 4A 0.14379
1B -> 2B 0.75028
1B -> 4B 0.14379
1A <- 2A -0.28557
1B <- 2B -0.28557
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.9663 eV 113.06 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70705
1B -> 3B -0.70705
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.6177 eV 106.72 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70446
1B -> 4B -0.70446
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.5932 eV 98.45 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70569
1B -> 3B 0.70569
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.2617 eV 93.49 nm f=0.0046 <S**2>=0.000
1A -> 2A 0.17846
1A -> 4A -0.69403
1B -> 2B 0.17846
1B -> 4B -0.69403
1A <- 2A -0.11679
1B <- 2B -0.11679
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 6 LETran= 118.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 29 3.684966
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 1.950000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 1.950000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 263.7502171 263.7502171
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2713729275 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
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(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= 70 RedAO= T EigKep= 1.46D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:04:02 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:04:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.00944073484865
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071877.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.00712488533830
DIIS: error= 1.11D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00712488533830 IErMin= 1 ErrMin= 1.11D-03
ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-05 BMatP= 3.05D-05
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.696 Goal= None Shift= 0.000
Gap= 1.696 Goal= None Shift= 0.000
GapD= 1.696 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.21D-05 MaxDP=1.20D-03 OVMax= 3.41D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.00713597870130 Delta-E= -0.000011093363 Rises=F Damp=F
DIIS: error= 1.70D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00713597870130 IErMin= 2 ErrMin= 1.70D-04
ErrMax= 1.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-07 BMatP= 3.05D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.70D-03
Coeff-Com: 0.116D+00 0.884D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.116D+00 0.884D+00
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=1.56D-05 MaxDP=3.28D-04 DE=-1.11D-05 OVMax= 7.30D-04
Cycle 3 Pass 0 IDiag 1:
E= -1.00713650009659 Delta-E= -0.000000521395 Rises=F Damp=F
DIIS: error= 1.51D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.00713650009659 IErMin= 3 ErrMin= 1.51D-05
ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-09 BMatP= 7.30D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.595D-02 0.540D-01 0.952D+00
Coeff: -0.595D-02 0.540D-01 0.952D+00
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=1.16D-06 MaxDP=2.29D-05 DE=-5.21D-07 OVMax= 5.88D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.00713390895009 Delta-E= 0.000002591146 Rises=F Damp=F
DIIS: error= 7.11D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00713390895009 IErMin= 1 ErrMin= 7.11D-06
ErrMax= 7.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 1.58D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=1.16D-06 MaxDP=2.29D-05 DE= 2.59D-06 OVMax= 7.62D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.00713390916024 Delta-E= -0.000000000210 Rises=F Damp=F
DIIS: error= 1.81D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00713390916024 IErMin= 2 ErrMin= 1.81D-07
ErrMax= 1.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.58D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.264D-01 0.103D+01
Coeff: -0.264D-01 0.103D+01
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=1.24D-08 MaxDP=3.59D-07 DE=-2.10D-10 OVMax= 5.44D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.00713390916024 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.23D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -1.00713390916024 IErMin= 3 ErrMin= 1.23D-07
ErrMax= 1.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-13 BMatP= 1.85D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.775D-02 0.283D+00 0.725D+00
Coeff: -0.775D-02 0.283D+00 0.725D+00
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=1.48D-08 MaxDP=3.27D-07 DE= 4.00D-15 OVMax= 1.86D-06
Cycle 7 Pass 1 IDiag 1:
E= -1.00713390915784 Delta-E= 0.000000000002 Rises=F Damp=F
DIIS: error= 4.43D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin= -1.00713390916024 IErMin= 3 ErrMin= 1.23D-07
ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-12 BMatP= 2.86D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.685D-04-0.169D-01 0.794D+00 0.222D+00
Coeff: -0.685D-04-0.169D-01 0.794D+00 0.222D+00
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=1.16D-08 MaxDP=2.54D-07 DE= 2.40D-12 OVMax= 1.46D-06
Cycle 8 Pass 1 IDiag 1:
E= -1.00713390916044 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.15D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1.00713390916044 IErMin= 5 ErrMin= 1.15D-09
ErrMax= 1.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-17 BMatP= 2.86D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.605D-04-0.386D-02 0.807D-01 0.243D-01 0.899D+00
Coeff: 0.605D-04-0.386D-02 0.807D-01 0.243D-01 0.899D+00
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=8.84D-11 MaxDP=2.12D-09 DE=-2.60D-12 OVMax= 5.80D-09
SCF Done: E(UB-LYP) = -1.00713390916 A.U. after 8 cycles
NFock= 8 Conv=0.88D-10 -V/T= 2.2635
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.971065300455D-01 PE=-2.426275649133D+00 EE= 3.506622824450D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12496106D+02
**** Warning!!: The smallest alpha delta epsilon is 0.95143275D-01
**** Warning!!: The largest beta MO coefficient is 0.12496106D+02
**** Warning!!: The smallest beta delta epsilon is 0.95143275D-01
Leave Link 801 at Wed Jan 20 14:04:05 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 6 dimension of matrix: 138
*** WARNING: Number of orthogonal guesses is 5
Iteration 1 Dimension 5 NMult 0 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 5.990173721377806
Root 2 : 10.940045230967510
Root 3 : 11.532558217122420
Root 4 : 12.559037184995570
Root 5 : 13.148562626885170
Iteration 2 Dimension 10 NMult 5 NNew 5
CISAX will form 5 AO SS matrices at one time.
NMat= 5 NSing= 5 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001868484994897
Root 4 not converged, maximum delta is 0.001540189369371
Root 5 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.990004038991620 Change is -0.000169682386187
Root 2 : 10.939967294846520 Change is -0.000077936120989
Root 3 : 11.532306254049520 Change is -0.000251963072898
Root 4 : 12.558431157124830 Change is -0.000606027870733
Root 5 : 13.148326096255720 Change is -0.000236530629452
Iteration 3 Dimension 12 NMult 10 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.028086400620665
Root 4 not converged, maximum delta is 0.002386853461802
Root 5 not converged, maximum delta is 0.002360893311954
Excitation Energies [eV] at current iteration:
Root 1 : 5.990003796060741 Change is -0.000000242930879
Root 2 : 10.939967294846490 Change is -0.000000000000038
Root 3 : 11.527323516697010 Change is -0.004982737352515
Root 4 : 12.557869544867020 Change is -0.000561612257809
Root 5 : 13.148316094796670 Change is -0.000010001459046
Iteration 4 Dimension 15 NMult 12 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
No map to state 2
New state 3 was old state 2
Root 3 has converged.
New state 4 was old state 3
Root 4 not converged, maximum delta is 0.061716868930807
New state 5 was old state 4
Root 5 not converged, maximum delta is 0.002049425833450
Excitation Energies [eV] at current iteration:
Root 1 : 5.990003789652703 Change is -0.000000006408037
Root 2 : 8.110715897891779
Root 3 : 10.939967294846410 Change is -0.000000000000076
Root 4 : 11.538793542431140 Change is 0.011470025734131
Root 5 : 12.557588279165270 Change is -0.000281265701754
Iteration 5 Dimension 18 NMult 15 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
New state 1 was old state 2
Root 1 not converged, maximum delta is 0.062614205444568
New state 2 was old state 1
Root 2 not converged, maximum delta is 0.001414120989678
Root 3 has converged.
Root 4 not converged, maximum delta is 0.008705563062813
Root 5 not converged, maximum delta is 0.001067096519412
Excitation Energies [eV] at current iteration:
Root 1 : 5.335759145137751 Change is -2.774956752754028
Root 2 : 5.990002683373886 Change is -0.000001106278817
Root 3 : 10.939967294846000 Change is -0.000000000000405
Root 4 : 11.537368910000160 Change is -0.001424632430974
Root 5 : 12.557518568492070 Change is -0.000069710673194
Iteration 6 Dimension 22 NMult 18 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
No map to state 1
Root 2 not converged, maximum delta is 0.001520477220921
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002830054694996
Root 5 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.810082536295771
Root 2 : 5.989909248914070 Change is -0.000093434459817
Root 3 : 10.939967294841950 Change is -0.000000000004059
Root 4 : 11.536991901576450 Change is -0.000377008423718
Root 5 : 12.557500249207140 Change is -0.000018319284934
Iteration 7 Dimension 25 NMult 22 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.104993688905764
Root 2 : 5.989899806788495 Change is -0.000009442125574
Root 3 : 10.939967294841980 Change is 0.000000000000038
Root 4 : 11.536963304841290 Change is -0.000028596735155
Root 5 : 12.557500249207950 Change is 0.000000000000805
Iteration 8 Dimension 26 NMult 25 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.189711682158752
Root 2 : 5.989899522614226 Change is -0.000000284174269
Root 3 : 10.939967294841960 Change is -0.000000000000023
Root 4 : 11.536961154950920 Change is -0.000002149890376
Root 5 : 12.557500249207950 Change is 0.000000000000000
Iteration 9 Dimension 27 NMult 26 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.217863398831117
Root 2 : 5.989899246853687 Change is -0.000000275760539
Root 3 : 10.939967294841940 Change is -0.000000000000023
Root 4 : 11.536960520500820 Change is -0.000000634450092
Root 5 : 12.557500249207970 Change is 0.000000000000020
Iteration 10 Dimension 28 NMult 27 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.219695282883857
Root 2 : 5.989899237238444 Change is -0.000000009615243
Root 3 : 10.939967294842360 Change is 0.000000000000421
Root 4 : 11.536960493046030 Change is -0.000000027454794
Root 5 : 12.557500249208120 Change is 0.000000000000157
Iteration 11 Dimension 29 NMult 28 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.219854643147787
Root 2 : 5.989898837747384 Change is -0.000000399491061
Root 3 : 10.939967294841950 Change is -0.000000000000414
Root 4 : 11.536960489465960 Change is -0.000000003580070
Root 5 : 12.557500249207950 Change is -0.000000000000171
Iteration 12 Dimension 30 NMult 29 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.219874649642142
Root 2 : 5.989898348655933 Change is -0.000000489091451
Root 3 : 10.939967294841980 Change is 0.000000000000030
Root 4 : 11.536960481644120 Change is -0.000000007821846
Root 5 : 12.557500249207960 Change is 0.000000000000006
Iteration 13 Dimension 31 NMult 30 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.219880491104771
Root 2 : 5.989898283907994 Change is -0.000000064747938
Root 3 : 10.939967294841800 Change is -0.000000000000180
Root 4 : 11.536960480732350 Change is -0.000000000911767
Root 5 : 12.557500249207950 Change is -0.000000000000006
Iteration 14 Dimension 32 NMult 31 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.219880523500531
Root 2 : 5.989897443208260 Change is -0.000000840699734
Root 3 : 10.939967294834790 Change is -0.000000000007004
Root 4 : 11.536960480700050 Change is -0.000000000032301
Root 5 : 12.557500249208020 Change is 0.000000000000073
Iteration 15 Dimension 33 NMult 32 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.219880770732613
Root 2 : 5.989896110476742 Change is -0.000001332731518
Root 3 : 10.939967293769060 Change is -0.000000001065732
Root 4 : 11.536960480574970 Change is -0.000000000125075
Root 5 : 12.557500249207960 Change is -0.000000000000066
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN
S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN
ExtSpn: IState= 2 X2= 1.185 Y2= 0.185 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.005 Y2= 0.005 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 5 X2= 1.002 Y2= 0.002 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 1.8744 3.5136 0.5156
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.4106 0.1686 0.5105
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 NaN NaN NaN
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 NaN NaN NaN NaN NaN NaN
2 0.0000 0.0000 -1.5130 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5 -0.8997 -0.8997 -0.7516 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 NaN NaN NaN NaN 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
5 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 NaN NaN NaN NaN
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.7696 0.7696 0.5131
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
5 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
CIS wavefunction symmetry could not be determined.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 5.9899 eV 206.99 nm f=0.5156 <S**2>=0.000
1A -> 2A 0.75679
1A -> 4A 0.13909
1B -> 2B 0.75679
1B -> 4B 0.13909
1A <- 2A -0.30001
1B <- 2B -0.30001
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.9400 eV 113.33 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70705
1B -> 3B -0.70705
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.5370 eV 107.47 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70463
1B -> 4B -0.70463
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.5575 eV 98.73 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70600
1B -> 3B 0.70600
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 5 LETran= 100.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 30 3.779452
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.000000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.000000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 250.7275501 250.7275501
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2645886043 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
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(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= 70 RedAO= T EigKep= 1.50D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:04:15 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:04:15 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.00469231952751
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071877.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E= -1.00234659395055
DIIS: error= 1.03D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00234659395055 IErMin= 1 ErrMin= 1.03D-03
ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-05 BMatP= 2.64D-05
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.03D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.728 Goal= None Shift= 0.000
Gap= 1.728 Goal= None Shift= 0.000
GapD= 1.728 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=4.92D-05 MaxDP=1.15D-03 OVMax= 3.20D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.00235636469451 Delta-E= -0.000009770744 Rises=F Damp=F
DIIS: error= 1.60D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00235636469451 IErMin= 2 ErrMin= 1.60D-04
ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-07 BMatP= 2.64D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
Coeff-Com: 0.116D+00 0.884D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.116D+00 0.884D+00
Gap= 0.089 Goal= None Shift= 0.000
Gap= 0.089 Goal= None Shift= 0.000
RMSDP=1.48D-05 MaxDP=3.09D-04 DE=-9.77D-06 OVMax= 6.75D-04
Cycle 3 Pass 0 IDiag 1:
E= -1.00235681243561 Delta-E= -0.000000447741 Rises=F Damp=F
DIIS: error= 1.35D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.00235681243561 IErMin= 3 ErrMin= 1.35D-05
ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-09 BMatP= 6.24D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.616D-02 0.490D-01 0.957D+00
Coeff: -0.616D-02 0.490D-01 0.957D+00
Gap= 0.089 Goal= None Shift= 0.000
Gap= 0.089 Goal= None Shift= 0.000
RMSDP=1.04D-06 MaxDP=2.08D-05 DE=-4.48D-07 OVMax= 5.21D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.00235357898940 Delta-E= 0.000003233446 Rises=F Damp=F
DIIS: error= 7.69D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00235357898940 IErMin= 1 ErrMin= 7.69D-06
ErrMax= 7.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-09 BMatP= 1.70D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.089 Goal= None Shift= 0.000
Gap= 0.089 Goal= None Shift= 0.000
RMSDP=1.04D-06 MaxDP=2.08D-05 DE= 3.23D-06 OVMax= 6.72D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.00235357919621 Delta-E= -0.000000000207 Rises=F Damp=F
DIIS: error= 1.92D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00235357919621 IErMin= 2 ErrMin= 1.92D-07
ErrMax= 1.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 1.70D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.229D-01 0.102D+01
Coeff: -0.229D-01 0.102D+01
Gap= 0.089 Goal= None Shift= 0.000
Gap= 0.089 Goal= None Shift= 0.000
RMSDP=1.40D-08 MaxDP=3.03D-07 DE=-2.07D-10 OVMax= 2.09D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.00235357919635 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 8.49D-09 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.00235357919635 IErMin= 3 ErrMin= 8.49D-09
ErrMax= 8.49D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-15 BMatP= 1.48D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.355D-04-0.168D-01 0.102D+01
Coeff: -0.355D-04-0.168D-01 0.102D+01
Gap= 0.089 Goal= None Shift= 0.000
Gap= 0.089 Goal= None Shift= 0.000
RMSDP=1.23D-09 MaxDP=4.32D-08 DE=-1.47D-13 OVMax= 1.51D-07
SCF Done: E(UB-LYP) = -1.00235357920 A.U. after 6 cycles
NFock= 6 Conv=0.12D-08 -V/T= 2.2567
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.975997347919D-01 PE=-2.408576317226D+00 EE= 3.440343989426D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12490256D+02
**** Warning!!: The smallest alpha delta epsilon is 0.88921237D-01
**** Warning!!: The largest beta MO coefficient is 0.12490255D+02
**** Warning!!: The smallest beta delta epsilon is 0.88921237D-01
Leave Link 801 at Wed Jan 20 14:04:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 5 dimension of matrix: 138
*** WARNING: Number of orthogonal guesses is 4
Iteration 1 Dimension 4 NMult 0 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 5.811181211517218
Root 2 : 10.914683105864670
Root 3 : 11.457463050224510
Root 4 : 12.525309965865600
Iteration 2 Dimension 8 NMult 4 NNew 4
CISAX will form 4 AO SS matrices at one time.
NMat= 4 NSing= 4 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001689610756603
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.811133763245015 Change is -0.000047448272203
Root 2 : 10.914573217734070 Change is -0.000109888130604
Root 3 : 11.457237805127490 Change is -0.000225245097025
Root 4 : 12.525095247323860 Change is -0.000214718541748
Iteration 3 Dimension 9 NMult 8 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.021552090097464
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.811133763243205 Change is -0.000000000001810
Root 2 : 10.914573217734090 Change is 0.000000000000023
Root 3 : 11.453328182134510 Change is -0.003909622992979
Root 4 : 12.525095247323800 Change is -0.000000000000059
Iteration 4 Dimension 10 NMult 9 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
No map to state 2
New state 3 was old state 2
Root 3 has converged.
New state 4 was old state 3
Root 4 not converged, maximum delta is 0.059315224080330
Excitation Energies [eV] at current iteration:
Root 1 : 5.811133763241549 Change is -0.000000000001656
Root 2 : 8.412426321907580
Root 3 : 10.914573217734060 Change is -0.000000000000030
Root 4 : 11.464765790304420 Change is 0.011437608169916
Iteration 5 Dimension 12 NMult 10 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
New state 1 was old state 2
Root 1 not converged, maximum delta is 0.059850611598856
New state 2 was old state 1
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.012120044168082
Excitation Energies [eV] at current iteration:
Root 1 : 5.153857945536335 Change is -3.258568376371246
Root 2 : 5.811133761066093 Change is -0.000000002175456
Root 3 : 10.914573217734040 Change is -0.000000000000015
Root 4 : 11.462674545090900 Change is -0.002091245213526
Iteration 6 Dimension 14 NMult 12 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 not converged, maximum delta is 0.002794723032443
Excitation Energies [eV] at current iteration:
Root 1 : -0.727647664576820
Root 2 : 5.811133755133213 Change is -0.000000005932880
Root 3 : 10.914573217733390 Change is -0.000000000000648
Root 4 : 11.462282467706110 Change is -0.000392077384791
Iteration 7 Dimension 16 NMult 14 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.957307152019713
Root 2 : 5.811131435785930 Change is -0.000002319347282
Root 3 : 10.914573217729160 Change is -0.000000000004233
Root 4 : 11.462255369975360 Change is -0.000027097730750
Iteration 8 Dimension 17 NMult 16 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.189015098903629
Root 2 : 5.811126144809957 Change is -0.000005290975974
Root 3 : 10.914573217728720 Change is -0.000000000000446
Root 4 : 11.462248356952440 Change is -0.000007013022912
Iteration 9 Dimension 18 NMult 17 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.229609417321022
Root 2 : 5.811125424522507 Change is -0.000000720287449
Root 3 : 10.914573217714570 Change is -0.000000000014145
Root 4 : 11.462247222623440 Change is -0.000001134329006
Iteration 10 Dimension 19 NMult 18 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.235457920733948
Root 2 : 5.811125079925027 Change is -0.000000344597480
Root 3 : 10.914573217706640 Change is -0.000000000007930
Root 4 : 11.462247142347360 Change is -0.000000080276081
Iteration 11 Dimension 20 NMult 19 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.236932204566273
Root 2 : 5.811122557342753 Change is -0.000002522582274
Root 3 : 10.914573217611440 Change is -0.000000000095203
Root 4 : 11.462247122066340 Change is -0.000000020281013
Iteration 12 Dimension 21 NMult 20 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.237131143915156
Root 2 : 5.811090705497629 Change is -0.000031851845124
Root 3 : 10.914573183076080 Change is -0.000000034535358
Root 4 : 11.462247120519090 Change is -0.000000001547258
Iteration 13 Dimension 22 NMult 21 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.237234788185554
Root 2 : 5.811078940666379 Change is -0.000011764831250
Root 3 : 10.914573098722550 Change is -0.000000084353536
Root 4 : 11.462247119027740 Change is -0.000000001491342
Iteration 14 Dimension 23 NMult 22 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.237241183053869
Root 2 : 5.811078913828475 Change is -0.000000026837904
Root 3 : 10.914572786728600 Change is -0.000000311993943
Root 4 : 11.462247118911640 Change is -0.000000000116101
Iteration 15 Dimension 24 NMult 23 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.237241639457232
Root 2 : 5.811077650676686 Change is -0.000001263151790
Root 3 : 10.914572616125710 Change is -0.000000170602894
Root 4 : 11.462247118902000 Change is -0.000000000009646
Iteration 16 Dimension 25 NMult 24 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.237242384061828
Root 2 : 5.811065854733489 Change is -0.000011795943197
Root 3 : 10.914572596787720 Change is -0.000000019337990
Root 4 : 11.462247118886560 Change is -0.000000000015441
Iteration 17 Dimension 26 NMult 25 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.237242420243194
Root 2 : 5.811059613615134 Change is -0.000006241118355
Root 3 : 10.914569379550450 Change is -0.000003217237270
Root 4 : 11.462247118880040 Change is -0.000000000006513
Iteration 18 Dimension 27 NMult 26 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.237242443127788
Root 2 : 5.811055079468871 Change is -0.000004534146263
Root 3 : 10.914567213241520 Change is -0.000002166308924
Root 4 : 11.462247118876770 Change is -0.000000000003276
Iteration 19 Dimension 28 NMult 27 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Root 4 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.237242447049566
Root 2 : 5.811046583564064 Change is -0.000008495904807
Root 3 : 10.914560185763970 Change is -0.000007027477554
Root 4 : 11.462247118857970 Change is -0.000000000018791
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN
S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN
ExtSpn: IState= 2 X2= 1.203 Y2= 0.203 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 4 X2= 1.006 Y2= 0.006 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 1.8820 3.5419 0.5043
3 0.0000 0.0000 -0.0001 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.3998 0.1599 0.4991
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 NaN NaN NaN
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 NaN NaN NaN NaN NaN NaN
2 0.0000 0.0000 -1.5111 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 NaN NaN NaN NaN 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
4 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 NaN NaN NaN NaN
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.7525 0.7525 0.5016
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
CIS wavefunction symmetry could not be determined.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 5.8110 eV 213.36 nm f=0.5043 <S**2>=0.000
1A -> 2A 0.76347
1A -> 4A 0.13470
1B -> 2B 0.76347
1B -> 4B 0.13470
1A <- 2A -0.31458
1B <- 2B -0.31458
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.9146 eV 113.60 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70705
1B -> 3B -0.70705
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.4622 eV 108.17 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70479
1B -> 4B -0.70479
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 4 LETran= 82.
Leave Link 914 at Wed Jan 20 14:04:25 2021, MaxMem= 33554432 cpu: 6.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 31 3.873939
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.050000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.050000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 238.6460917 238.6460917
Leave Link 202 at Wed Jan 20 14:04:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2581352237 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:04:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.54D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:04:25 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:04:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:04:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En= -1.00018743980747
Leave Link 401 at Wed Jan 20 14:04:26 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071877.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.997812569587910
DIIS: error= 9.52D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.997812569587910 IErMin= 1 ErrMin= 9.52D-04
ErrMax= 9.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-05 BMatP= 2.29D-05
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.52D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.752 Goal= None Shift= 0.000
Gap= 1.752 Goal= None Shift= 0.000
RMSDP=4.69D-05 MaxDP=1.10D-03 OVMax= 3.01D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.997821194857398 Delta-E= -0.000008625269 Rises=F Damp=F
DIIS: error= 1.50D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.997821194857398 IErMin= 2 ErrMin= 1.50D-04
ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 2.29D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.50D-03
Coeff-Com: 0.116D+00 0.884D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.116D+00 0.884D+00
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=1.40D-05 MaxDP=2.92D-04 DE=-8.63D-06 OVMax= 6.26D-04
Cycle 3 Pass 0 IDiag 1:
E=-0.997821581072861 Delta-E= -0.000000386215 Rises=F Damp=F
DIIS: error= 1.23D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.997821581072861 IErMin= 3 ErrMin= 1.23D-05
ErrMax= 1.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 5.37D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.636D-02 0.448D-01 0.962D+00
Coeff: -0.636D-02 0.448D-01 0.962D+00
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=9.48D-07 MaxDP=2.23D-05 DE=-3.86D-07 OVMax= 5.18D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E=-0.997818751182193 Delta-E= 0.000002829891 Rises=F Damp=F
DIIS: error= 6.41D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.997818751182193 IErMin= 1 ErrMin= 6.41D-06
ErrMax= 6.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 2.28D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=9.48D-07 MaxDP=2.23D-05 DE= 2.83D-06 OVMax= 1.42D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.997818733369886 Delta-E= 0.000000017812 Rises=F Damp=F
DIIS: error= 3.76D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.997818751182193 IErMin= 1 ErrMin= 6.41D-06
ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-08 BMatP= 2.28D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.825D+00 0.175D+00
Coeff: 0.825D+00 0.175D+00
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=1.24D-06 MaxDP=2.67D-05 DE= 1.78D-08 OVMax= 1.56D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.997818750425524 Delta-E= -0.000000017056 Rises=F Damp=F
DIIS: error= 1.05D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.997818751182193 IErMin= 1 ErrMin= 6.41D-06
ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 2.28D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.204D-01 0.219D+00 0.801D+00
Coeff: -0.204D-01 0.219D+00 0.801D+00
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=2.70D-07 MaxDP=6.36D-06 DE=-1.71D-08 OVMax= 3.50D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.997818751855313 Delta-E= -0.000000001430 Rises=F Damp=F
DIIS: error= 8.88D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.997818751855313 IErMin= 4 ErrMin= 8.88D-08
ErrMax= 8.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-13 BMatP= 2.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.342D-02 0.290D-01 0.106D+00 0.868D+00
Coeff: -0.342D-02 0.290D-01 0.106D+00 0.868D+00
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=1.38D-08 MaxDP=3.52D-07 DE=-1.43D-09 OVMax= 1.75D-06
Cycle 8 Pass 1 IDiag 1:
E=-0.997818751857004 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.55D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.997818751857004 IErMin= 4 ErrMin= 8.88D-08
ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-13 BMatP= 1.75D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.488D-02 0.359D-01 0.132D+00 0.184D+01-0.100D+01
Coeff: -0.488D-02 0.359D-01 0.132D+00 0.184D+01-0.100D+01
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=2.65D-08 MaxDP=6.04D-07 DE=-1.69D-12 OVMax= 3.37D-06
Cycle 9 Pass 1 IDiag 1:
E=-0.997818751854605 Delta-E= 0.000000000002 Rises=F Damp=F
DIIS: error= 2.37D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.997818751857004 IErMin= 6 ErrMin= 2.37D-08
ErrMax= 2.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-14 BMatP= 1.75D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.815D-04-0.201D-02-0.724D-02 0.160D+00-0.256D+00 0.111D+01
Coeff: 0.815D-04-0.201D-02-0.724D-02 0.160D+00-0.256D+00 0.111D+01
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=4.79D-09 MaxDP=1.17D-07 DE= 2.40D-12 OVMax= 6.07D-07
SCF Done: E(UB-LYP) = -0.997818751855 A.U. after 9 cycles
NFock= 9 Conv=0.48D-08 -V/T= 2.2497
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.984655029578D-01 PE=-2.392054505692D+00 EE= 3.376350271772D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:04:29 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12481466D+02
**** Warning!!: The smallest alpha delta epsilon is 0.83101437D-01
**** Warning!!: The largest beta MO coefficient is 0.12481466D+02
**** Warning!!: The smallest beta delta epsilon is 0.83101437D-01
Leave Link 801 at Wed Jan 20 14:04:29 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 4 dimension of matrix: 138
*** WARNING: Number of orthogonal guesses is 3
Iteration 1 Dimension 3 NMult 0 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 5.637513449626839
Root 2 : 10.889578176384420
Root 3 : 11.387918960957280
Iteration 2 Dimension 6 NMult 3 NNew 3
CISAX will form 3 AO SS matrices at one time.
NMat= 3 NSing= 3 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001650209805561
Excitation Energies [eV] at current iteration:
Root 1 : 5.637461150978813 Change is -0.000052298648027
Root 2 : 10.889328304122780 Change is -0.000249872261636
Root 3 : 11.387691412353240 Change is -0.000227548604036
Iteration 3 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.021300069032010
Excitation Energies [eV] at current iteration:
Root 1 : 5.637461150968035 Change is -0.000000000010777
Root 2 : 10.889328304122700 Change is -0.000000000000083
Root 3 : 11.383649266126740 Change is -0.004042146226502
Iteration 4 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
No map to state 2
New state 3 was old state 2
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.637461150955918 Change is -0.000000000012118
Root 2 : 8.248242675984891
Root 3 : 10.889328304122710 Change is 0.000000000000008
Iteration 5 Dimension 9 NMult 8 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
New state 1 was old state 2
Root 1 not converged, maximum delta is 0.043482816745826
New state 2 was old state 1
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.228259818411153 Change is -3.019982857573738
Root 2 : 5.637461151212610 Change is 0.000000000256693
Root 3 : 10.889328304122700 Change is -0.000000000000008
Iteration 6 Dimension 10 NMult 9 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 not converged, maximum delta is 0.049965098162458
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.621162070881415 Change is -2.607097747529738
Root 2 : 5.637461150140939 Change is -0.000000001071672
Root 3 : 10.889328304122730 Change is 0.000000000000030
Iteration 7 Dimension 11 NMult 10 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 not converged, maximum delta is 0.019119223571051
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.522990442293876 Change is -1.098171628587538
Root 2 : 5.637461118812904 Change is -0.000000031328036
Root 3 : 10.889328304122720 Change is -0.000000000000008
Iteration 8 Dimension 12 NMult 11 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.821233845398931
Root 2 : 5.637460758685523 Change is -0.000000360127380
Root 3 : 10.889328304122710 Change is -0.000000000000008
Iteration 9 Dimension 13 NMult 12 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.028774132674620
Root 2 : 5.637453036061768 Change is -0.000007722623755
Root 3 : 10.889328304122700 Change is -0.000000000000015
Iteration 10 Dimension 14 NMult 13 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.165038320327886
Root 2 : 5.637449435791635 Change is -0.000003600270133
Root 3 : 10.889328304122730 Change is 0.000000000000030
Iteration 11 Dimension 15 NMult 14 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.220865961559407
Root 2 : 5.637449226844794 Change is -0.000000208946841
Root 3 : 10.889328304122730 Change is 0.000000000000000
Iteration 12 Dimension 16 NMult 15 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.239162597164709
Root 2 : 5.637449206959702 Change is -0.000000019885092
Root 3 : 10.889328304122710 Change is -0.000000000000023
Iteration 13 Dimension 17 NMult 16 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.241490539444128
Root 2 : 5.637449204742842 Change is -0.000000002216860
Root 3 : 10.889328304122720 Change is 0.000000000000015
Iteration 14 Dimension 18 NMult 17 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.241550904713362
Root 2 : 5.637449181272113 Change is -0.000000023470728
Root 3 : 10.889328304122710 Change is -0.000000000000015
Iteration 15 Dimension 19 NMult 18 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.241573692072222
Root 2 : 5.637449170783565 Change is -0.000000010488548
Root 3 : 10.889328304122710 Change is 0.000000000000000
Iteration 16 Dimension 20 NMult 19 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.241573757166893
Root 2 : 5.637448918875988 Change is -0.000000251907578
Root 3 : 10.889328304114390 Change is -0.000000000008320
Iteration 17 Dimension 21 NMult 20 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.241573761745827
Root 2 : 5.637444191353995 Change is -0.000004727521992
Root 3 : 10.889328304079610 Change is -0.000000000034773
Iteration 18 Dimension 22 NMult 21 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.241573765430777
Root 2 : 5.637443498238021 Change is -0.000000693115974
Root 3 : 10.889328303795250 Change is -0.000000000284369
Iteration 19 Dimension 23 NMult 22 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
No map to state 1
Root 2 has converged.
Root 3 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.241573766672009
Root 2 : 5.637427921128107 Change is -0.000015577109914
Root 3 : 10.889328301918180 Change is -0.000000001877067
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= NaN Y2= NaN X2-Y2-1= NaN
S2Grnd= 0.000 Ra= NaN Rb= NaN T= NaN S2Ext= NaN S2= NaN
ExtSpn: IState= 2 X2= 1.222 Y2= 0.222 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.001 Y2= 0.001 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 1.8890 3.5682 0.4928
3 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.3892 0.1515 0.4874
3 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 NaN NaN NaN
2 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 NaN NaN NaN NaN NaN NaN
2 0.0000 0.0000 -1.5077 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 NaN NaN NaN NaN 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
3 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 NaN NaN NaN NaN
2 0.0000 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 NaN NaN NaN NaN NaN
2 0.0000 0.0000 -0.7352 0.7352 0.4901
3 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
LASSW sees vector with all elements less than 0.100000000000E-03
CIS wavefunction symmetry could not be determined.
Excited state symmetry could not be determined.
Excited State 2: 1.000-?Sym 5.6374 eV 219.93 nm f=0.4928 <S**2>=0.000
1A -> 2A 0.77022
1A -> 4A 0.13124
1B -> 2B 0.77022
1B -> 4B 0.13124
1A <- 2A -0.32921
1B <- 2B -0.32921
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.8893 eV 113.86 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70704
1B -> 3B -0.70704
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 3 LETran= 64.
Leave Link 914 at Wed Jan 20 14:04:35 2021, MaxMem= 33554432 cpu: 4.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 32 3.968425
Leave Link 108 at Wed Jan 20 14:04:35 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.100000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.100000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 227.4172790 227.4172790
Leave Link 202 at Wed Jan 20 14:04:35 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2519891469 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:04:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.58D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:04:36 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:04:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:04:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.995916618895788
Leave Link 401 at Wed Jan 20 14:04:36 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071821.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.993514490833499
DIIS: error= 8.85D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.993514490833499 IErMin= 1 ErrMin= 8.85D-04
ErrMax= 8.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-05 BMatP= 2.00D-05
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.85D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.764 Goal= None Shift= 0.000
Gap= 1.764 Goal= None Shift= 0.000
RMSDP=4.53D-05 MaxDP=1.06D-03 OVMax= 2.84D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.993522117805196 Delta-E= -0.000007626972 Rises=F Damp=F
DIIS: error= 1.42D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.993522117805196 IErMin= 2 ErrMin= 1.42D-04
ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-07 BMatP= 2.00D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
Coeff-Com: 0.116D+00 0.884D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.116D+00 0.884D+00
Gap= 0.078 Goal= None Shift= 0.000
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=1.33D-05 MaxDP=2.74D-04 DE=-7.63D-06 OVMax= 5.82D-04
Cycle 3 Pass 0 IDiag 1:
E=-0.993522452392982 Delta-E= -0.000000334588 Rises=F Damp=F
DIIS: error= 1.13D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.993522452392982 IErMin= 3 ErrMin= 1.13D-05
ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 4.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.657D-02 0.414D-01 0.965D+00
Coeff: -0.657D-02 0.414D-01 0.965D+00
Gap= 0.078 Goal= None Shift= 0.000
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=8.41D-07 MaxDP=1.76D-05 DE=-3.35D-07 OVMax= 4.19D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E=-0.993520684436268 Delta-E= 0.000001767957 Rises=F Damp=F
DIIS: error= 1.18D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.993520684436268 IErMin= 1 ErrMin= 1.18D-05
ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 5.14D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.078 Goal= None Shift= 0.000
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=8.41D-07 MaxDP=1.76D-05 DE= 1.77D-06 OVMax= 1.01D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.993520684833613 Delta-E= -0.000000000397 Rises=F Damp=F
DIIS: error= 3.24D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.993520684833613 IErMin= 2 ErrMin= 3.24D-07
ErrMax= 3.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-12 BMatP= 5.14D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.259D-01 0.103D+01
Coeff: -0.259D-01 0.103D+01
Gap= 0.078 Goal= None Shift= 0.000
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=4.88D-08 MaxDP=8.22D-07 DE=-3.97D-10 OVMax= 1.19D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.993520684835212 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 6.89D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.993520684835212 IErMin= 3 ErrMin= 6.89D-08
ErrMax= 6.89D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-14 BMatP= 7.08D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.364D-02 0.117D+00 0.887D+00
Coeff: -0.364D-02 0.117D+00 0.887D+00
Gap= 0.078 Goal= None Shift= 0.000
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=5.22D-09 MaxDP=1.50D-07 DE=-1.60D-12 OVMax= 3.65D-07
SCF Done: E(UB-LYP) = -0.993520684835 A.U. after 6 cycles
NFock= 6 Conv=0.52D-08 -V/T= 2.2424
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.996582816229D-01 PE=-2.376623714758D+00 EE= 3.314556013524D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:04:38 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12468937D+02
**** Warning!!: The smallest alpha delta epsilon is 0.77659558D-01
**** Warning!!: The largest beta MO coefficient is 0.12468938D+02
**** Warning!!: The smallest beta delta epsilon is 0.77659558D-01
Leave Link 801 at Wed Jan 20 14:04:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 3 dimension of matrix: 138
*** WARNING: Number of orthogonal guesses is 2
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 5.468975722429716
Root 2 : 10.864002686709600
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.468891916738731 Change is -0.000083805690985
Root 2 : 10.863601695705290 Change is -0.000400991004307
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.242 Y2= 0.242 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8948 3.5902 0.4810
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.3786 0.1433 0.4755
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.5025 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.7174 0.7174 0.4783
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 5.4689 eV 226.71 nm f=0.4810 <S**2>=0.000
1A -> 2A 0.77719
1A -> 4A 0.12807
1B -> 2B 0.77719
1B -> 4B -0.12807
1A <- 2A -0.34397
1B <- 2B -0.34397
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.792542596224
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.8636 eV 114.13 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70705
1B -> 3B -0.70705
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 33 4.062911
Leave Link 108 at Wed Jan 20 14:04:40 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.150000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.150000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 216.9627259 216.9627259
Leave Link 202 at Wed Jan 20 14:04:40 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2461289342 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:04:40 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.62D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:04:40 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:04:40 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:04:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.991870290580245
Leave Link 401 at Wed Jan 20 14:04:41 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071821.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.989444113456781
DIIS: error= 8.22D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.989444113456781 IErMin= 1 ErrMin= 8.22D-04
ErrMax= 8.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-05 BMatP= 1.75D-05
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.767 Goal= None Shift= 0.000
Gap= 1.767 Goal= None Shift= 0.000
RMSDP=4.42D-05 MaxDP=1.02D-03 OVMax= 2.68D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.989450860194594 Delta-E= -0.000006746738 Rises=F Damp=F
DIIS: error= 1.34D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.989450860194594 IErMin= 2 ErrMin= 1.34D-04
ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-07 BMatP= 1.75D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
Coeff-Com: 0.115D+00 0.885D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.115D+00 0.885D+00
Gap= 0.073 Goal= None Shift= 0.000
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=1.26D-05 MaxDP=2.59D-04 DE=-6.75D-06 OVMax= 5.43D-04
Cycle 3 Pass 0 IDiag 1:
E=-0.989451151071639 Delta-E= -0.000000290877 Rises=F Damp=F
DIIS: error= 1.05D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.989451151071639 IErMin= 3 ErrMin= 1.05D-05
ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-09 BMatP= 4.05D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.656D-02 0.402D-01 0.966D+00
Coeff: -0.656D-02 0.402D-01 0.966D+00
Gap= 0.073 Goal= None Shift= 0.000
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=9.61D-07 MaxDP=2.75D-05 DE=-2.91D-07 OVMax= 8.37D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E=-0.989450324619872 Delta-E= 0.000000826452 Rises=F Damp=F
DIIS: error= 2.10D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.989450324619872 IErMin= 1 ErrMin= 2.10D-05
ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 1.89D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.073 Goal= None Shift= 0.000
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=9.61D-07 MaxDP=2.75D-05 DE= 8.26D-07 OVMax= 5.47D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.989450043062484 Delta-E= 0.000000281557 Rises=F Damp=F
DIIS: error= 1.49D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.989450324619872 IErMin= 1 ErrMin= 2.10D-05
ErrMax= 1.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.03D-07 BMatP= 1.89D-08
IDIUse=3 WtCom= 4.50D-01 WtEn= 5.50D-01
Coeff-Com: 0.862D+00 0.138D+00
Coeff-En: 0.931D+00 0.685D-01
Coeff: 0.900D+00 0.996D-01
Gap= 0.073 Goal= None Shift= 0.000
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=3.18D-06 MaxDP=6.78D-05 DE= 2.82D-07 OVMax= 4.04D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.989450323136770 Delta-E= -0.000000280074 Rises=F Damp=F
DIIS: error= 2.41D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.989450324619872 IErMin= 1 ErrMin= 2.10D-05
ErrMax= 2.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-08 BMatP= 1.89D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.226D-01-0.200D+00 0.122D+01
Coeff: -0.226D-01-0.200D+00 0.122D+01
Gap= 0.073 Goal= None Shift= 0.000
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=6.14D-07 MaxDP=1.45D-05 DE=-2.80D-07 OVMax= 8.09D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.989450330596246 Delta-E= -0.000000007459 Rises=F Damp=F
DIIS: error= 2.82D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.989450330596246 IErMin= 4 ErrMin= 2.82D-07
ErrMax= 2.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 1.05D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.569D-02-0.479D-01 0.293D+00 0.761D+00
Coeff: -0.569D-02-0.479D-01 0.293D+00 0.761D+00
Gap= 0.073 Goal= None Shift= 0.000
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=4.40D-08 MaxDP=1.08D-06 DE=-7.46D-09 OVMax= 5.60D-06
Cycle 8 Pass 1 IDiag 1:
E=-0.989450330614089 Delta-E= -0.000000000018 Rises=F Damp=F
DIIS: error= 5.24D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.989450330614089 IErMin= 4 ErrMin= 2.82D-07
ErrMax= 5.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-12 BMatP= 1.71D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.567D-02-0.445D-01 0.272D+00 0.174D+01-0.957D+00
Coeff: -0.567D-02-0.445D-01 0.272D+00 0.174D+01-0.957D+00
Gap= 0.073 Goal= None Shift= 0.000
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=8.94D-08 MaxDP=2.01D-06 DE=-1.78D-11 OVMax= 1.14D-05
Cycle 9 Pass 1 IDiag 1:
E=-0.989450330589365 Delta-E= 0.000000000025 Rises=F Damp=F
DIIS: error= 2.33D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.989450330614089 IErMin= 6 ErrMin= 2.33D-08
ErrMax= 2.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-14 BMatP= 1.71D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.131D-03 0.125D-02-0.767D-02 0.909D-01-0.913D-01 0.101D+01
Coeff: 0.131D-03 0.125D-02-0.767D-02 0.909D-01-0.913D-01 0.101D+01
Gap= 0.073 Goal= None Shift= 0.000
Gap= 0.073 Goal= None Shift= 0.000
RMSDP=4.22D-09 MaxDP=1.08D-07 DE= 2.47D-11 OVMax= 5.29D-07
SCF Done: E(UB-LYP) = -0.989450330589 A.U. after 9 cycles
NFock= 9 Conv=0.42D-08 -V/T= 2.2351
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.011358008923D-01 PE=-2.362203259781D+00 EE= 3.254881940711D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12452614D+02
**** Warning!!: The smallest alpha delta epsilon is 0.72572351D-01
**** Warning!!: The largest beta MO coefficient is 0.12452614D+02
**** Warning!!: The smallest beta delta epsilon is 0.72572351D-01
Leave Link 801 at Wed Jan 20 14:04:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 5.305360847421789
Root 2 : 10.837148944466830
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002642448559328
Excitation Energies [eV] at current iteration:
Root 1 : 5.305233290917957 Change is -0.000127556503832
Root 2 : 10.835704532725980 Change is -0.001444411740858
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002005546383479
Excitation Energies [eV] at current iteration:
Root 1 : 5.305233290917957 Change is 0.000000000000000
Root 2 : 10.834923655760020 Change is -0.000780876965953
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002281838614206
Excitation Energies [eV] at current iteration:
Root 1 : 5.305233290917957 Change is 0.000000000000000
Root 2 : 10.834541469977930 Change is -0.000382185782094
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003039409865119
Excitation Energies [eV] at current iteration:
Root 1 : 5.305233290917957 Change is 0.000000000000000
Root 2 : 10.834300346611320 Change is -0.000241123366606
Iteration 6 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003846225730025
Excitation Energies [eV] at current iteration:
Root 1 : 5.305233290917957 Change is 0.000000000000000
Root 2 : 10.834065895026470 Change is -0.000234451584851
Iteration 7 Dimension 9 NMult 8 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.305233290917972 Change is 0.000000000000015
Root 2 : 10.834033942677850 Change is -0.000031952348622
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.263 Y2= 0.263 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1=-9.99D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8993 3.6074 0.4689
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.3680 0.1354 0.4631
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.4952 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.6990 0.6990 0.4660
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 5.3052 eV 233.70 nm f=0.4689 <S**2>=0.000
1A -> 2A 0.78449
1A -> 4A 0.12450
1B -> 2B 0.78449
1B -> 4B 0.12450
1A <- 2A -0.35888
1B <- 2B -0.35888
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.794486586073
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.8340 eV 114.44 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70679
1B -> 3B -0.70679
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:04:46 2021, MaxMem= 33554432 cpu: 2.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 34 4.157397
Leave Link 108 at Wed Jan 20 14:04:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.200000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.200000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 207.2128514 207.2128514
Leave Link 202 at Wed Jan 20 14:04:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2405350948 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:04:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.66D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:04:46 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:04:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:04:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.988038848165762
Leave Link 401 at Wed Jan 20 14:04:47 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071793.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.985592702166312
DIIS: error= 7.64D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.985592702166312 IErMin= 1 ErrMin= 7.64D-04
ErrMax= 7.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-05 BMatP= 1.53D-05
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.64D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.759 Goal= None Shift= 0.000
Gap= 1.759 Goal= None Shift= 0.000
RMSDP=4.30D-05 MaxDP=9.87D-04 OVMax= 2.53D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.985598663171168 Delta-E= -0.000005961005 Rises=F Damp=F
DIIS: error= 1.27D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.985598663171168 IErMin= 2 ErrMin= 1.27D-04
ErrMax= 1.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 1.53D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.27D-03
Coeff-Com: 0.115D+00 0.885D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.115D+00 0.885D+00
Gap= 0.068 Goal= None Shift= 0.000
Gap= 0.068 Goal= None Shift= 0.000
RMSDP=1.19D-05 MaxDP=2.42D-04 DE=-5.96D-06 OVMax= 5.06D-04
Cycle 3 Pass 0 IDiag 1:
E=-0.985598917095526 Delta-E= -0.000000253924 Rises=F Damp=F
DIIS: error= 9.81D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.985598917095526 IErMin= 3 ErrMin= 9.81D-06
ErrMax= 9.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 3.54D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.681D-02 0.372D-01 0.970D+00
Coeff: -0.681D-02 0.372D-01 0.970D+00
Gap= 0.068 Goal= None Shift= 0.000
Gap= 0.068 Goal= None Shift= 0.000
RMSDP=6.99D-07 MaxDP=1.53D-05 DE=-2.54D-07 OVMax= 3.48D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E=-0.985598426581728 Delta-E= 0.000000490514 Rises=F Damp=F
DIIS: error= 2.51D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.985598426581728 IErMin= 1 ErrMin= 2.51D-05
ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 1.38D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.068 Goal= None Shift= 0.000
Gap= 0.068 Goal= None Shift= 0.000
RMSDP=6.99D-07 MaxDP=1.53D-05 DE= 4.91D-07 OVMax= 1.66D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.985598427484752 Delta-E= -0.000000000903 Rises=F Damp=F
DIIS: error= 5.52D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.985598427484752 IErMin= 2 ErrMin= 5.52D-07
ErrMax= 5.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 1.38D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.253D-01 0.103D+01
Coeff: -0.253D-01 0.103D+01
Gap= 0.068 Goal= None Shift= 0.000
Gap= 0.068 Goal= None Shift= 0.000
RMSDP=7.88D-08 MaxDP=1.31D-06 DE=-9.03D-10 OVMax= 1.95D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.985598427487861 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 2.04D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.985598427487861 IErMin= 3 ErrMin= 2.04D-07
ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-13 BMatP= 1.65D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.495D-02 0.187D+00 0.818D+00
Coeff: -0.495D-02 0.187D+00 0.818D+00
Gap= 0.068 Goal= None Shift= 0.000
Gap= 0.068 Goal= None Shift= 0.000
RMSDP=3.84D-08 MaxDP=9.58D-07 DE=-3.11D-12 OVMax= 4.86D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.985598427467123 Delta-E= 0.000000000021 Rises=F Damp=F
DIIS: error= 1.30D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.985598427487861 IErMin= 3 ErrMin= 2.04D-07
ErrMax= 1.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-11 BMatP= 9.49D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.294D-02 0.107D+00 0.776D+00 0.121D+00
Coeff: -0.294D-02 0.107D+00 0.776D+00 0.121D+00
Gap= 0.068 Goal= None Shift= 0.000
Gap= 0.068 Goal= None Shift= 0.000
RMSDP=3.31D-08 MaxDP=7.13D-07 DE= 2.07D-11 OVMax= 4.22D-06
Cycle 8 Pass 1 IDiag 1:
E=-0.985598427488525 Delta-E= -0.000000000021 Rises=F Damp=F
DIIS: error= 2.36D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.985598427488525 IErMin= 5 ErrMin= 2.36D-08
ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-15 BMatP= 9.49D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.945D-04-0.417D-02 0.344D-01 0.181D-01 0.952D+00
Coeff: 0.945D-04-0.417D-02 0.344D-01 0.181D-01 0.952D+00
Gap= 0.068 Goal= None Shift= 0.000
Gap= 0.068 Goal= None Shift= 0.000
RMSDP=1.55D-09 MaxDP=5.03D-08 DE=-2.14D-11 OVMax= 2.32D-07
SCF Done: E(UB-LYP) = -0.985598427489 A.U. after 8 cycles
NFock= 8 Conv=0.15D-08 -V/T= 2.2276
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.028594067081D-01 PE=-2.348717963487D+00 EE= 3.197250344772D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:04:49 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12433107D+02
**** Warning!!: The smallest alpha delta epsilon is 0.67817653D-01
**** Warning!!: The largest beta MO coefficient is 0.12433107D+02
**** Warning!!: The smallest beta delta epsilon is 0.67817653D-01
Leave Link 801 at Wed Jan 20 14:04:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 5.146452547268797
Root 2 : 10.803692145712810
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.146302088440652 Change is -0.000150458828146
Root 2 : 10.803454808869810 Change is -0.000237336843000
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.285 Y2= 0.285 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.001 Y2= 0.001 X2-Y2-1=-3.33D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.9029 3.6210 0.4565
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.3575 0.1278 0.4506
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.4863 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.6803 0.6803 0.4535
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 5.1463 eV 240.92 nm f=0.4565 <S**2>=0.000
1A -> 2A 0.79208
1A -> 4A 0.12070
1B -> 2B 0.79208
1B -> 4B -0.12070
1A <- 2A -0.37395
1B <- 2B -0.37395
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.796475297448
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.8035 eV 114.76 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70684
1B -> 3B -0.70684
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:04:50 2021, MaxMem= 33554432 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 35 4.251884
Leave Link 108 at Wed Jan 20 14:04:50 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.250000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.250000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 198.1057186 198.1057186
Leave Link 202 at Wed Jan 20 14:04:50 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2351898705 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:04:50 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.69D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:04:51 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:04:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:04:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.984412938868111
Leave Link 401 at Wed Jan 20 14:04:51 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071793.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.981950852349798
DIIS: error= 7.09D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.981950852349798 IErMin= 1 ErrMin= 7.09D-04
ErrMax= 7.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 1.34D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.09D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.743 Goal= None Shift= 0.000
Gap= 1.743 Goal= None Shift= 0.000
RMSDP=4.16D-05 MaxDP=9.56D-04 OVMax= 2.38D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.981956109927983 Delta-E= -0.000005257578 Rises=F Damp=F
DIIS: error= 1.20D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.981956109927983 IErMin= 2 ErrMin= 1.20D-04
ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-07 BMatP= 1.34D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
Coeff-Com: 0.115D+00 0.885D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.115D+00 0.885D+00
Gap= 0.063 Goal= None Shift= 0.000
Gap= 0.063 Goal= None Shift= 0.000
RMSDP=1.13D-05 MaxDP=2.27D-04 DE=-5.26D-06 OVMax= 4.73D-04
Cycle 3 Pass 0 IDiag 1:
E=-0.981956332236993 Delta-E= -0.000000222309 Rises=F Damp=F
DIIS: error= 9.16D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.981956332236993 IErMin= 3 ErrMin= 9.16D-06
ErrMax= 9.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 3.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.684D-02 0.357D-01 0.971D+00
Coeff: -0.684D-02 0.357D-01 0.971D+00
Gap= 0.063 Goal= None Shift= 0.000
Gap= 0.063 Goal= None Shift= 0.000
RMSDP=6.39D-07 MaxDP=1.46D-05 DE=-2.22D-07 OVMax= 3.19D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E=-0.981955750723791 Delta-E= 0.000000581513 Rises=F Damp=F
DIIS: error= 2.26D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.981955750723791 IErMin= 1 ErrMin= 2.26D-05
ErrMax= 2.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.10D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.063 Goal= None Shift= 0.000
Gap= 0.063 Goal= None Shift= 0.000
RMSDP=6.39D-07 MaxDP=1.46D-05 DE= 5.82D-07 OVMax= 1.96D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.981955751588810 Delta-E= -0.000000000865 Rises=F Damp=F
DIIS: error= 6.61D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.981955751588810 IErMin= 2 ErrMin= 6.61D-07
ErrMax= 6.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 1.10D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.259D-01 0.103D+01
Coeff: -0.259D-01 0.103D+01
Gap= 0.063 Goal= None Shift= 0.000
Gap= 0.063 Goal= None Shift= 0.000
RMSDP=1.49D-07 MaxDP=4.54D-06 DE=-8.65D-10 OVMax= 2.07D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.981955751681796 Delta-E= -0.000000000093 Rises=F Damp=F
DIIS: error= 2.61D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.981955751681796 IErMin= 2 ErrMin= 6.61D-07
ErrMax= 2.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-11 BMatP= 2.10D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.237D-01 0.941D+00 0.832D-01
Coeff: -0.237D-01 0.941D+00 0.832D-01
Gap= 0.063 Goal= None Shift= 0.000
Gap= 0.063 Goal= None Shift= 0.000
RMSDP=3.69D-08 MaxDP=1.13D-06 DE=-9.30D-11 OVMax= 6.65D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.981955751737873 Delta-E= -0.000000000056 Rises=F Damp=F
DIIS: error= 1.68D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.981955751737873 IErMin= 2 ErrMin= 6.61D-07
ErrMax= 1.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-11 BMatP= 2.10D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.266D-01 0.105D+01 0.226D+00-0.250D+00
Coeff: -0.266D-01 0.105D+01 0.226D+00-0.250D+00
Gap= 0.063 Goal= None Shift= 0.000
Gap= 0.063 Goal= None Shift= 0.000
RMSDP=5.35D-08 MaxDP=1.57D-06 DE=-5.61D-11 OVMax= 9.18D-06
Cycle 8 Pass 1 IDiag 1:
E=-0.981955751670503 Delta-E= 0.000000000067 Rises=F Damp=F
DIIS: error= 1.84D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin=-0.981955751737873 IErMin= 2 ErrMin= 6.61D-07
ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 2.10D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.536D-02 0.191D+00 0.248D+01-0.465D+01 0.298D+01
Coeff: -0.536D-02 0.191D+00 0.248D+01-0.465D+01 0.298D+01
Gap= 0.063 Goal= None Shift= 0.000
Gap= 0.063 Goal= None Shift= 0.000
RMSDP=1.84D-07 MaxDP=4.57D-06 DE= 6.74D-11 OVMax= 2.57D-05
Cycle 9 Pass 1 IDiag 1:
E=-0.981955751571312 Delta-E= 0.000000000099 Rises=F Damp=F
DIIS: error= 9.73D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 4 EnMin=-0.981955751737873 IErMin= 6 ErrMin= 9.73D-09
ErrMax= 9.73D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-15 BMatP= 2.10D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.257D-03-0.113D-01 0.680D-01-0.130D+00 0.860D-01 0.987D+00
Coeff: 0.257D-03-0.113D-01 0.680D-01-0.130D+00 0.860D-01 0.987D+00
Gap= 0.063 Goal= None Shift= 0.000
Gap= 0.063 Goal= None Shift= 0.000
RMSDP=1.42D-09 MaxDP=4.25D-08 DE= 9.92D-11 OVMax= 1.46D-07
SCF Done: E(UB-LYP) = -0.981955751571 A.U. after 9 cycles
NFock= 9 Conv=0.14D-08 -V/T= 2.2201
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.047941062188D-01 PE=-2.336098663689D+00 EE= 3.141589354148D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:04:53 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12411511D+02
**** Warning!!: The smallest alpha delta epsilon is 0.63374379D-01
**** Warning!!: The largest beta MO coefficient is 0.12411511D+02
**** Warning!!: The smallest beta delta epsilon is 0.63374379D-01
Leave Link 801 at Wed Jan 20 14:04:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 4.992070842483800
Root 2 : 10.771200834162180
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002476149852449
Excitation Energies [eV] at current iteration:
Root 1 : 4.991965457763357 Change is -0.000105384720444
Root 2 : 10.770432404870530 Change is -0.000768429291650
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003359276475241
Excitation Energies [eV] at current iteration:
Root 1 : 4.991965457763357 Change is 0.000000000000000
Root 2 : 10.769671563339130 Change is -0.000760841531405
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.004049679862276
Excitation Energies [eV] at current iteration:
Root 1 : 4.991965457763357 Change is 0.000000000000000
Root 2 : 10.769167482336010 Change is -0.000504081003122
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003884946928676
Excitation Energies [eV] at current iteration:
Root 1 : 4.991965457763373 Change is 0.000000000000017
Root 2 : 10.768857621615110 Change is -0.000309860720895
Iteration 6 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003293385938192
Excitation Energies [eV] at current iteration:
Root 1 : 4.991965457763373 Change is 0.000000000000000
Root 2 : 10.768639410245860 Change is -0.000218211369249
Iteration 7 Dimension 9 NMult 8 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.991965457763373 Change is 0.000000000000000
Root 2 : 10.768621270619240 Change is -0.000018139626625
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.308 Y2= 0.308 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.9055 3.6309 0.4441
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.3471 0.1205 0.4378
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.4758 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.6614 0.6614 0.4409
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 4.9920 eV 248.37 nm f=0.4441 <S**2>=0.000
1A -> 2A 0.79989
1A -> 4A 0.11711
1B -> 2B 0.79988
1B -> 4B 0.11711
1A <- 2A -0.38913
1B <- 2B -0.38913
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.798504388592
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.7686 eV 115.13 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70639
1B -> 3B -0.70639
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:04:55 2021, MaxMem= 33554432 cpu: 2.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 36 4.346370
Leave Link 108 at Wed Jan 20 14:04:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.300000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.300000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 189.5860493 189.5860493
Leave Link 202 at Wed Jan 20 14:04:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2300770472 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:04:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.71D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:04:56 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:04:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:04:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.980983661195178
Leave Link 401 at Wed Jan 20 14:04:56 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071765.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.978508805508030
DIIS: error= 6.59D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.978508805508030 IErMin= 1 ErrMin= 6.59D-04
ErrMax= 6.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.16D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.59D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.722 Goal= None Shift= 0.000
Gap= 1.722 Goal= None Shift= 0.000
RMSDP=4.02D-05 MaxDP=9.27D-04 OVMax= 2.25D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.978513438109253 Delta-E= -0.000004632601 Rises=F Damp=F
DIIS: error= 1.14D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.978513438109253 IErMin= 2 ErrMin= 1.14D-04
ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 1.16D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03
Coeff-Com: 0.116D+00 0.884D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.116D+00 0.884D+00
Gap= 0.059 Goal= None Shift= 0.000
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=1.06D-05 MaxDP=2.12D-04 DE=-4.63D-06 OVMax= 4.42D-04
Cycle 3 Pass 0 IDiag 1:
E=-0.978513633355309 Delta-E= -0.000000195246 Rises=F Damp=F
DIIS: error= 8.54D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.978513633355309 IErMin= 3 ErrMin= 8.54D-06
ErrMax= 8.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-09 BMatP= 2.74D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.680D-02 0.346D-01 0.972D+00
Coeff: -0.680D-02 0.346D-01 0.972D+00
Gap= 0.059 Goal= None Shift= 0.000
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=5.84D-07 MaxDP=1.32D-05 DE=-1.95D-07 OVMax= 2.90D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E=-0.978513260976713 Delta-E= 0.000000372379 Rises=F Damp=F
DIIS: error= 1.91D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.978513260976713 IErMin= 1 ErrMin= 1.91D-05
ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-09 BMatP= 8.78D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.059 Goal= None Shift= 0.000
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=5.84D-07 MaxDP=1.32D-05 DE= 3.72D-07 OVMax= 2.13D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.978513261869593 Delta-E= -0.000000000893 Rises=F Damp=F
DIIS: error= 5.84D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.978513261869593 IErMin= 2 ErrMin= 5.84D-07
ErrMax= 5.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-11 BMatP= 8.78D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.275D-01 0.103D+01
Coeff: -0.275D-01 0.103D+01
Gap= 0.059 Goal= None Shift= 0.000
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=6.51D-08 MaxDP=7.98D-07 DE=-8.93D-10 OVMax= 1.75D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.978513261873032 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.07D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.978513261873032 IErMin= 3 ErrMin= 1.07D-07
ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-13 BMatP= 1.43D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.355D-02 0.122D+00 0.882D+00
Coeff: -0.355D-02 0.122D+00 0.882D+00
Gap= 0.059 Goal= None Shift= 0.000
Gap= 0.059 Goal= None Shift= 0.000
RMSDP=8.46D-09 MaxDP=2.15D-07 DE=-3.44D-12 OVMax= 4.50D-07
SCF Done: E(UB-LYP) = -0.978513261873 A.U. after 6 cycles
NFock= 6 Conv=0.85D-08 -V/T= 2.2127
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.069084880759D-01 PE=-2.324281720862D+00 EE= 3.087829237004D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:04:57 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12389191D+02
**** Warning!!: The smallest alpha delta epsilon is 0.59222562D-01
**** Warning!!: The largest beta MO coefficient is 0.12389191D+02
**** Warning!!: The smallest beta delta epsilon is 0.59222562D-01
Leave Link 801 at Wed Jan 20 14:04:57 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 4.842213893130960
Root 2 : 10.732068606055800
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.842116327765030 Change is -0.000097565365930
Root 2 : 10.731842371792690 Change is -0.000226234263104
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.332 Y2= 0.332 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.9072 3.6376 0.4315
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.3368 0.1134 0.4250
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.4638 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.6423 0.6423 0.4282
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 4.8421 eV 256.05 nm f=0.4315 <S**2>=0.000
1A -> 2A 0.80794
1A -> 4A 0.11359
1B -> 2B 0.80794
1B -> 4B -0.11359
1A <- 2A -0.40444
1B <- 2B -0.40444
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.800568753332
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.7318 eV 115.53 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70654
1B -> 3B -0.70654
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:04:59 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 37 4.440856
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.350000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.350000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 181.6043822 181.6043822
Leave Link 202 at Wed Jan 20 14:04:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2251817909 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:04:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:05:00 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:05:00 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:05:00 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.977742401549251
Leave Link 401 at Wed Jan 20 14:05:00 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071765.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.975256965815782
DIIS: error= 6.13D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.975256965815782 IErMin= 1 ErrMin= 6.13D-04
ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.01D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.696 Goal= None Shift= 0.000
Gap= 1.696 Goal= None Shift= 0.000
RMSDP=3.89D-05 MaxDP=9.01D-04 OVMax= 2.13D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.975261049557292 Delta-E= -0.000004083742 Rises=F Damp=F
DIIS: error= 1.08D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.975261049557292 IErMin= 2 ErrMin= 1.08D-04
ErrMax= 1.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-07 BMatP= 1.01D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.08D-03
Coeff-Com: 0.117D+00 0.883D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.117D+00 0.883D+00
Gap= 0.055 Goal= None Shift= 0.000
Gap= 0.055 Goal= None Shift= 0.000
RMSDP=9.98D-06 MaxDP=2.05D-04 DE=-4.08D-06 OVMax= 4.15D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.975262030659882 Delta-E= -0.000000981103 Rises=F Damp=F
DIIS: error= 2.07D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.975262030659882 IErMin= 1 ErrMin= 2.07D-05
ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-08 BMatP= 1.27D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.055 Goal= None Shift= 0.000
Gap= 0.055 Goal= None Shift= 0.000
RMSDP=9.98D-06 MaxDP=2.05D-04 DE=-9.81D-07 OVMax= 2.11D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.975261987182005 Delta-E= 0.000000043478 Rises=F Damp=F
DIIS: error= 5.99D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.975262030659882 IErMin= 1 ErrMin= 2.07D-05
ErrMax= 5.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-08 BMatP= 1.27D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.789D+00 0.211D+00
Coeff: 0.789D+00 0.211D+00
Gap= 0.055 Goal= None Shift= 0.000
Gap= 0.055 Goal= None Shift= 0.000
RMSDP=3.54D-06 MaxDP=7.43D-05 DE= 4.35D-08 OVMax= 4.51D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.975261946936905 Delta-E= 0.000000040245 Rises=F Damp=F
DIIS: error= 8.23D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.975262030659882 IErMin= 1 ErrMin= 2.07D-05
ErrMax= 8.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 1.27D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.512D-02 0.581D+00 0.424D+00
Coeff: -0.512D-02 0.581D+00 0.424D+00
Gap= 0.055 Goal= None Shift= 0.000
Gap= 0.055 Goal= None Shift= 0.000
RMSDP=2.05D-06 MaxDP=4.48D-05 DE= 4.02D-08 OVMax= 2.62D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.975262032758321 Delta-E= -0.000000085821 Rises=F Damp=F
DIIS: error= 2.28D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.975262032758321 IErMin= 4 ErrMin= 2.28D-07
ErrMax= 2.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-12 BMatP= 1.27D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.450D-02 0.838D-01 0.617D-01 0.859D+00
Coeff: -0.450D-02 0.838D-01 0.617D-01 0.859D+00
Gap= 0.055 Goal= None Shift= 0.000
Gap= 0.055 Goal= None Shift= 0.000
RMSDP=2.43D-08 MaxDP=7.20D-07 DE=-8.58D-08 OVMax= 2.23D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.975262032760898 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 1.69D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.975262032760898 IErMin= 5 ErrMin= 1.69D-07
ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-13 BMatP= 1.21D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.464D-02 0.863D-01 0.635D-01 0.885D+00-0.297D-01
Coeff: -0.464D-02 0.863D-01 0.635D-01 0.885D+00-0.297D-01
Gap= 0.055 Goal= None Shift= 0.000
Gap= 0.055 Goal= None Shift= 0.000
RMSDP=1.35D-09 MaxDP=2.95D-08 DE=-2.58D-12 OVMax= 1.74D-07
SCF Done: E(UB-LYP) = -0.975262032761 A.U. after 7 cycles
NFock= 7 Conv=0.14D-08 -V/T= 2.2053
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.091737392073D-01 PE=-2.313208301653D+00 EE= 3.035907387956D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:05:01 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12367590D+02
**** Warning!!: The smallest alpha delta epsilon is 0.55343366D-01
**** Warning!!: The largest beta MO coefficient is 0.12367590D+02
**** Warning!!: The smallest beta delta epsilon is 0.55343366D-01
Leave Link 801 at Wed Jan 20 14:05:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 4.696699467266727
Root 2 : 10.693685251631070
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002901924677136
Excitation Energies [eV] at current iteration:
Root 1 : 4.696616266955236 Change is -0.000083200311491
Root 2 : 10.692864453162370 Change is -0.000820798468703
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.004575164667320
Excitation Energies [eV] at current iteration:
Root 1 : 4.696616266940988 Change is -0.000000000014248
Root 2 : 10.691932961984320 Change is -0.000931491178048
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.005484907340918
Excitation Energies [eV] at current iteration:
Root 1 : 4.696616266924149 Change is -0.000000000016839
Root 2 : 10.691149267176590 Change is -0.000783694807731
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.005567460946682
Excitation Energies [eV] at current iteration:
Root 1 : 4.696616266923817 Change is -0.000000000000332
Root 2 : 10.690604637835890 Change is -0.000544629340707
Iteration 6 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003099702052204
Excitation Energies [eV] at current iteration:
Root 1 : 4.696616266741535 Change is -0.000000000182282
Root 2 : 10.690361245072670 Change is -0.000243392763212
Iteration 7 Dimension 9 NMult 8 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.696616194477506 Change is -0.000000072264029
Root 2 : 10.690341458842490 Change is -0.000019786230185
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.358 Y2= 0.358 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.9085 3.6422 0.4191
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.3267 0.1067 0.4122
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.4507 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.6234 0.6234 0.4156
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 4.6966 eV 263.99 nm f=0.4191 <S**2>=0.000
1A -> 2A 0.81620
1A -> 4A 0.11036
1B -> 2B -0.81620
1B -> 4B -0.11036
1A <- 2A -0.41986
1B <- 2B 0.41986
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.802664555964
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.6903 eV 115.98 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70573
1B -> 3B -0.70573
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 38 4.535343
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.400000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.400000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 174.1163543 174.1163543
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2204905036 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
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(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= 70 RedAO= T EigKep= 1.72D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:05:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:05:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.974680541456458
Leave Link 401 at Wed Jan 20 14:05:05 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071765.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.972186314424120
DIIS: error= 5.72D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.972186314424120 IErMin= 1 ErrMin= 5.72D-04
ErrMax= 5.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 8.82D-06
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.72D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.669 Goal= None Shift= 0.000
Gap= 1.669 Goal= None Shift= 0.000
RMSDP=3.77D-05 MaxDP=8.76D-04 OVMax= 2.01D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.972189918776863 Delta-E= -0.000003604353 Rises=F Damp=F
DIIS: error= 1.03D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.972189918776863 IErMin= 2 ErrMin= 1.03D-04
ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 8.82D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
Coeff-Com: 0.118D+00 0.882D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.118D+00 0.882D+00
Gap= 0.052 Goal= None Shift= 0.000
Gap= 0.052 Goal= None Shift= 0.000
RMSDP=9.39D-06 MaxDP=1.93D-04 DE=-3.60D-06 OVMax= 3.90D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.972193151524891 Delta-E= -0.000003232748 Rises=F Damp=F
DIIS: error= 2.84D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.972193151524891 IErMin= 1 ErrMin= 2.84D-05
ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 2.08D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.052 Goal= None Shift= 0.000
Gap= 0.052 Goal= None Shift= 0.000
RMSDP=9.39D-06 MaxDP=1.93D-04 DE=-3.23D-06 OVMax= 5.72D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.972193154895147 Delta-E= -0.000000003370 Rises=F Damp=F
DIIS: error= 4.04D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.972193154895147 IErMin= 2 ErrMin= 4.04D-06
ErrMax= 4.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-10 BMatP= 2.08D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.145D-02 0.100D+01
Coeff: -0.145D-02 0.100D+01
Gap= 0.052 Goal= None Shift= 0.000
Gap= 0.052 Goal= None Shift= 0.000
RMSDP=1.17D-06 MaxDP=2.76D-05 DE=-3.37D-09 OVMax= 1.50D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.972193164338471 Delta-E= -0.000000009443 Rises=F Damp=F
DIIS: error= 1.22D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.972193164338471 IErMin= 2 ErrMin= 4.04D-06
ErrMax= 1.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-09 BMatP= 3.65D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.161D-01 0.149D+01-0.471D+00
Coeff: -0.161D-01 0.149D+01-0.471D+00
Gap= 0.052 Goal= None Shift= 0.000
Gap= 0.052 Goal= None Shift= 0.000
RMSDP=1.62D-06 MaxDP=3.55D-05 DE=-9.44D-09 OVMax= 2.10D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.972193153762247 Delta-E= 0.000000010576 Rises=F Damp=F
DIIS: error= 1.99D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.972193164338471 IErMin= 4 ErrMin= 1.99D-06
ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-11 BMatP= 3.65D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.804D-02 0.478D+00-0.214D+00 0.744D+00
Coeff: -0.804D-02 0.478D+00-0.214D+00 0.744D+00
Gap= 0.052 Goal= None Shift= 0.000
Gap= 0.052 Goal= None Shift= 0.000
RMSDP=2.59D-07 MaxDP=7.73D-06 DE= 1.06D-08 OVMax= 4.43D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.972193152855579 Delta-E= 0.000000000907 Rises=F Damp=F
DIIS: error= 8.39D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin=-0.972193164338471 IErMin= 4 ErrMin= 1.99D-06
ErrMax= 8.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-09 BMatP= 4.08D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.544D-02 0.205D+00-0.135D+00 0.831D+00 0.104D+00
Coeff: -0.544D-02 0.205D+00-0.135D+00 0.831D+00 0.104D+00
Gap= 0.052 Goal= None Shift= 0.000
Gap= 0.052 Goal= None Shift= 0.000
RMSDP=2.06D-07 MaxDP=4.82D-06 DE= 9.07D-10 OVMax= 2.89D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.972193153712918 Delta-E= -0.000000000857 Rises=F Damp=F
DIIS: error= 2.35D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 3 EnMin=-0.972193164338471 IErMin= 6 ErrMin= 2.35D-08
ErrMax= 2.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-14 BMatP= 4.08D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.268D-03-0.138D-01 0.626D-02-0.226D-01 0.261D-05 0.103D+01
Coeff: 0.268D-03-0.138D-01 0.626D-02-0.226D-01 0.261D-05 0.103D+01
Gap= 0.052 Goal= None Shift= 0.000
Gap= 0.052 Goal= None Shift= 0.000
RMSDP=8.47D-10 MaxDP=2.77D-08 DE=-8.57D-10 OVMax= 1.01D-07
SCF Done: E(UB-LYP) = -0.972193153713 A.U. after 8 cycles
NFock= 8 Conv=0.85D-09 -V/T= 2.1979
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.115636948901D-01 PE=-2.302823544626D+00 EE= 2.985761924436D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12387278D+02
**** Warning!!: The smallest alpha delta epsilon is 0.51719054D-01
**** Warning!!: The largest beta MO coefficient is 0.12387278D+02
**** Warning!!: The smallest beta delta epsilon is 0.51719054D-01
Leave Link 801 at Wed Jan 20 14:05:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 4.555479203253811
Root 2 : 10.647734696377430
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.555333999454617 Change is -0.000145203799194
Root 2 : 10.647470406933330 Change is -0.000264289444098
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.384 Y2= 0.384 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.9090 3.6444 0.4067
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.3167 0.1003 0.3994
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.4363 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.6046 0.6046 0.4031
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 4.5553 eV 272.17 nm f=0.4067 <S**2>=0.000
1A -> 2A 0.82470
1A -> 4A -0.10729
1B -> 2B 0.82470
1B -> 4B -0.10729
1A <- 2A -0.43540
1B <- 2B -0.43540
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.804787702274
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.6475 eV 116.44 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70608
1B -> 3B -0.70608
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:05:08 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 39 4.629829
Leave Link 108 at Wed Jan 20 14:05:08 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.450000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.450000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 167.0820826 167.0820826
Leave Link 202 at Wed Jan 20 14:05:08 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2159906974 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:05:08 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:05:08 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:05:08 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:05:08 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.971789400755066
Leave Link 401 at Wed Jan 20 14:05:09 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071737.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.969288595214368
DIIS: error= 5.34D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.969288595214368 IErMin= 1 ErrMin= 5.34D-04
ErrMax= 5.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-06 BMatP= 7.69D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.34D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.640 Goal= None Shift= 0.000
Gap= 1.640 Goal= None Shift= 0.000
RMSDP=3.66D-05 MaxDP=8.49D-04 OVMax= 1.90D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.969291779372644 Delta-E= -0.000003184158 Rises=F Damp=F
DIIS: error= 9.74D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.969291779372644 IErMin= 2 ErrMin= 9.74D-05
ErrMax= 9.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-07 BMatP= 7.69D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.119D+00 0.881D+00
Coeff: 0.119D+00 0.881D+00
Gap= 0.048 Goal= None Shift= 0.000
Gap= 0.048 Goal= None Shift= 0.000
RMSDP=8.84D-06 MaxDP=1.82D-04 DE=-3.18D-06 OVMax= 3.66D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.969297767066909 Delta-E= -0.000005987694 Rises=F Damp=F
DIIS: error= 3.50D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.969297767066909 IErMin= 1 ErrMin= 3.50D-05
ErrMax= 3.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-08 BMatP= 3.21D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.048 Goal= None Shift= 0.000
Gap= 0.048 Goal= None Shift= 0.000
RMSDP=8.84D-06 MaxDP=1.82D-04 DE=-5.99D-06 OVMax= 3.07D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.969297770241175 Delta-E= -0.000000003174 Rises=F Damp=F
DIIS: error= 8.13D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.969297770241175 IErMin= 2 ErrMin= 8.13D-07
ErrMax= 8.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-11 BMatP= 3.21D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.136D-01 0.101D+01
Coeff: -0.136D-01 0.101D+01
Gap= 0.048 Goal= None Shift= 0.000
Gap= 0.048 Goal= None Shift= 0.000
RMSDP=1.00D-07 MaxDP=2.29D-06 DE=-3.17D-09 OVMax= 3.94D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.969297770252852 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 2.07D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.969297770252852 IErMin= 3 ErrMin= 2.07D-07
ErrMax= 2.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.70D-13 BMatP= 2.85D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.307D-02 0.142D+00 0.861D+00
Coeff: -0.307D-02 0.142D+00 0.861D+00
Gap= 0.048 Goal= None Shift= 0.000
Gap= 0.048 Goal= None Shift= 0.000
RMSDP=1.89D-08 MaxDP=5.40D-07 DE=-1.17D-11 OVMax= 1.47D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.969297770251697 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 3.70D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.969297770252852 IErMin= 3 ErrMin= 2.07D-07
ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 8.70D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.262D-02 0.120D+00 0.744D+00 0.138D+00
Coeff: -0.262D-02 0.120D+00 0.744D+00 0.138D+00
Gap= 0.048 Goal= None Shift= 0.000
Gap= 0.048 Goal= None Shift= 0.000
RMSDP=1.63D-08 MaxDP=3.38D-07 DE= 1.16D-12 OVMax= 2.09D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.969297770252345 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.92D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin=-0.969297770252852 IErMin= 3 ErrMin= 2.07D-07
ErrMax= 2.92D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-12 BMatP= 8.70D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.155D-03-0.942D-02-0.904D-02 0.449D+00 0.569D+00
Coeff: 0.155D-03-0.942D-02-0.904D-02 0.449D+00 0.569D+00
Gap= 0.048 Goal= None Shift= 0.000
Gap= 0.048 Goal= None Shift= 0.000
RMSDP=7.22D-09 MaxDP=1.61D-07 DE=-6.48D-13 OVMax= 9.33D-07
SCF Done: E(UB-LYP) = -0.969297770252 A.U. after 7 cycles
NFock= 7 Conv=0.72D-08 -V/T= 2.1907
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.140542057888D-01 PE=-2.293076422211D+00 EE= 2.937337487861D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:05:10 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12406280D+02
**** Warning!!: The smallest alpha delta epsilon is 0.48332951D-01
**** Warning!!: The largest beta MO coefficient is 0.12406280D+02
**** Warning!!: The smallest beta delta epsilon is 0.48332951D-01
Leave Link 801 at Wed Jan 20 14:05:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 4.418192059632931
Root 2 : 10.604004063496990
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003479002897507
Excitation Energies [eV] at current iteration:
Root 1 : 4.418092282738790 Change is -0.000099776894141
Root 2 : 10.603039690551140 Change is -0.000964372945855
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.005735578453010
Excitation Energies [eV] at current iteration:
Root 1 : 4.418092282738790 Change is 0.000000000000000
Root 2 : 10.601886969679360 Change is -0.001152720871783
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.007511913295305
Excitation Energies [eV] at current iteration:
Root 1 : 4.418092282738790 Change is 0.000000000000000
Root 2 : 10.600742626625460 Change is -0.001144343053895
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.006691714257699
Excitation Energies [eV] at current iteration:
Root 1 : 4.418092282738697 Change is -0.000000000000093
Root 2 : 10.600004896374600 Change is -0.000737730250857
Iteration 6 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002218360629588
Excitation Energies [eV] at current iteration:
Root 1 : 4.418092282736967 Change is -0.000000000001730
Root 2 : 10.599812451438450 Change is -0.000192444936156
Iteration 7 Dimension 9 NMult 8 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.418092282458476 Change is -0.000000000278491
Root 2 : 10.599787441137800 Change is -0.000025010300646
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.412 Y2= 0.412 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.9085 3.6425 0.3943
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.3068 0.0941 0.3865
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.4205 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.5856 0.5856 0.3904
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 4.4181 eV 280.63 nm f=0.3943 <S**2>=0.000
1A -> 2A 0.83349
1A -> 4A -0.10405
1B -> 2B 0.83349
1B -> 4B -0.10405
1A <- 2A -0.45109
1B <- 2B -0.45109
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.806935859329
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.5998 eV 116.97 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70490
1B -> 3B -0.70490
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:05:13 2021, MaxMem= 33554432 cpu: 2.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 40 4.724315
Leave Link 108 at Wed Jan 20 14:05:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.500000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.500000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 160.4656321 160.4656321
Leave Link 202 at Wed Jan 20 14:05:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2116708834 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:05:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:05:13 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:05:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:05:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.969060467112377
Leave Link 401 at Wed Jan 20 14:05:14 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071737.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.966556203697701
DIIS: error= 4.98D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.966556203697701 IErMin= 1 ErrMin= 4.98D-04
ErrMax= 4.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-06 BMatP= 6.68D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.98D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.612 Goal= None Shift= 0.000
Gap= 1.612 Goal= None Shift= 0.000
RMSDP=3.55D-05 MaxDP=8.23D-04 OVMax= 1.80D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.966559014891642 Delta-E= -0.000002811194 Rises=F Damp=F
DIIS: error= 9.25D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.966559014891642 IErMin= 2 ErrMin= 9.25D-05
ErrMax= 9.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 6.68D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.120D+00 0.880D+00
Coeff: 0.120D+00 0.880D+00
Gap= 0.045 Goal= None Shift= 0.000
Gap= 0.045 Goal= None Shift= 0.000
RMSDP=8.32D-06 MaxDP=1.72D-04 DE=-2.81D-06 OVMax= 3.45D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.966567231115764 Delta-E= -0.000008216224 Rises=F Damp=F
DIIS: error= 3.35D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.966567231115764 IErMin= 1 ErrMin= 3.35D-05
ErrMax= 3.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-08 BMatP= 3.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.045 Goal= None Shift= 0.000
Gap= 0.045 Goal= None Shift= 0.000
RMSDP=8.32D-06 MaxDP=1.72D-04 DE=-8.22D-06 OVMax= 3.53D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.966567234884321 Delta-E= -0.000000003769 Rises=F Damp=F
DIIS: error= 8.12D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.966567234884321 IErMin= 2 ErrMin= 8.12D-07
ErrMax= 8.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-11 BMatP= 3.37D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.100D-01 0.101D+01
Coeff: -0.100D-01 0.101D+01
Gap= 0.045 Goal= None Shift= 0.000
Gap= 0.045 Goal= None Shift= 0.000
RMSDP=9.85D-08 MaxDP=2.79D-06 DE=-3.77D-09 OVMax= 4.95D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.966567234893923 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 5.76D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.966567234893923 IErMin= 3 ErrMin= 5.76D-07
ErrMax= 5.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-12 BMatP= 2.34D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.342D-02 0.255D+00 0.748D+00
Coeff: -0.342D-02 0.255D+00 0.748D+00
Gap= 0.045 Goal= None Shift= 0.000
Gap= 0.045 Goal= None Shift= 0.000
RMSDP=1.18D-07 MaxDP=3.28D-06 DE=-9.60D-12 OVMax= 1.88D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.966567234692153 Delta-E= 0.000000000202 Rises=F Damp=F
DIIS: error= 4.52D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.966567234893923 IErMin= 3 ErrMin= 5.76D-07
ErrMax= 4.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-10 BMatP= 4.57D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.240D-02 0.150D+00 0.774D+00 0.785D-01
Coeff: -0.240D-02 0.150D+00 0.774D+00 0.785D-01
Gap= 0.045 Goal= None Shift= 0.000
Gap= 0.045 Goal= None Shift= 0.000
RMSDP=9.96D-08 MaxDP=2.36D-06 DE= 2.02D-10 OVMax= 1.44D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.966567234912229 Delta-E= -0.000000000220 Rises=F Damp=F
DIIS: error= 6.01D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.966567234912229 IErMin= 3 ErrMin= 5.76D-07
ErrMax= 6.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-12 BMatP= 4.57D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.313D-02 0.188D+00 0.107D+01 0.121D+00-0.374D+00
Coeff: -0.313D-02 0.188D+00 0.107D+01 0.121D+00-0.374D+00
Gap= 0.045 Goal= None Shift= 0.000
Gap= 0.045 Goal= None Shift= 0.000
RMSDP=5.86D-08 MaxDP=1.31D-06 DE=-2.20D-10 OVMax= 7.88D-06
Cycle 8 Pass 1 IDiag 1:
E=-0.966567234895757 Delta-E= 0.000000000016 Rises=F Damp=F
DIIS: error= 7.50D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.966567234912229 IErMin= 6 ErrMin= 7.50D-08
ErrMax= 7.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 4.57D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.832D-04-0.696D-02 0.466D-02 0.645D-02-0.173D+00 0.117D+01
Coeff: 0.832D-04-0.696D-02 0.466D-02 0.645D-02-0.173D+00 0.117D+01
Gap= 0.045 Goal= None Shift= 0.000
Gap= 0.045 Goal= None Shift= 0.000
RMSDP=9.79D-09 MaxDP=2.22D-07 DE= 1.65D-11 OVMax= 1.27D-06
SCF Done: E(UB-LYP) = -0.966567234896 A.U. after 8 cycles
NFock= 8 Conv=0.98D-08 -V/T= 2.1836
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.166238135849D-01 PE=-2.283919960693D+00 EE= 2.890580287762D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:05:15 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12418117D+02
**** Warning!!: The smallest alpha delta epsilon is 0.45169396D-01
**** Warning!!: The largest beta MO coefficient is 0.12418117D+02
**** Warning!!: The smallest beta delta epsilon is 0.45169396D-01
Leave Link 801 at Wed Jan 20 14:05:15 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 4.284922495278258
Root 2 : 10.551734647766800
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001106962010462
Excitation Energies [eV] at current iteration:
Root 1 : 4.284781521646794 Change is -0.000140973631465
Root 2 : 10.551490780378320 Change is -0.000243867388482
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002657173351526
Excitation Energies [eV] at current iteration:
Root 1 : 4.284781521646813 Change is 0.000000000000019
Root 2 : 10.551159326867700 Change is -0.000331453510616
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.005385723424868
Excitation Energies [eV] at current iteration:
Root 1 : 4.284781521646813 Change is 0.000000000000000
Root 2 : 10.550680107191150 Change is -0.000479219676558
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.004150530946862
Excitation Energies [eV] at current iteration:
Root 1 : 4.284781521646813 Change is 0.000000000000000
Root 2 : 10.550420441944150 Change is -0.000259665247002
Iteration 6 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001199692117792
Excitation Energies [eV] at current iteration:
Root 1 : 4.284781521646794 Change is -0.000000000000019
Root 2 : 10.550360544519570 Change is -0.000059897424573
Iteration 7 Dimension 9 NMult 8 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.284781521646794 Change is 0.000000000000000
Root 2 : 10.550351756392090 Change is -0.000008788127479
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.441 Y2= 0.441 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-5.55D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.9076 3.6391 0.3820
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.2971 0.0883 0.3738
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.4037 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.5668 0.5668 0.3779
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 4.2848 eV 289.36 nm f=0.3820 <S**2>=0.000
1A -> 2A 0.84249
1A -> 4A -0.10109
1B -> 2B 0.84249
1B -> 4B -0.10109
1A <- 2A -0.46689
1B <- 2B -0.46689
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.809104404500
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.5504 eV 117.52 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70448
1B -> 3B -0.70448
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:05:18 2021, MaxMem= 33554432 cpu: 2.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 41 4.818802
Leave Link 108 at Wed Jan 20 14:05:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.550000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.550000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 154.2345560 154.2345560
Leave Link 202 at Wed Jan 20 14:05:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2075204740 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:05:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.72D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:05:18 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:05:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:05:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.966485804916618
Leave Link 401 at Wed Jan 20 14:05:18 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071737.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.963981839146116
DIIS: error= 4.63D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.963981839146116 IErMin= 1 ErrMin= 4.63D-04
ErrMax= 4.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-06 BMatP= 5.77D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.63D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.584 Goal= None Shift= 0.000
Gap= 1.584 Goal= None Shift= 0.000
RMSDP=3.44D-05 MaxDP=7.96D-04 OVMax= 1.69D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.963984315770155 Delta-E= -0.000002476624 Rises=F Damp=F
DIIS: error= 8.77D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.963984315770155 IErMin= 2 ErrMin= 8.77D-05
ErrMax= 8.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-07 BMatP= 5.77D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.122D+00 0.878D+00
Coeff: 0.122D+00 0.878D+00
Gap= 0.042 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=7.81D-06 MaxDP=1.63D-04 DE=-2.48D-06 OVMax= 3.24D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.963993232633405 Delta-E= -0.000008916863 Rises=F Damp=F
DIIS: error= 2.88D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.963993232633405 IErMin= 1 ErrMin= 2.88D-05
ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-08 BMatP= 2.66D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.042 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=7.81D-06 MaxDP=1.63D-04 DE=-8.92D-06 OVMax= 4.28D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.963993237211314 Delta-E= -0.000000004578 Rises=F Damp=F
DIIS: error= 9.46D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.963993237211314 IErMin= 2 ErrMin= 9.46D-07
ErrMax= 9.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 2.66D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.327D-02 0.100D+01
Coeff: -0.327D-02 0.100D+01
Gap= 0.042 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=1.11D-07 MaxDP=2.64D-06 DE=-4.58D-09 OVMax= 4.32D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.963993237226648 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 2.16D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.963993237226648 IErMin= 3 ErrMin= 2.16D-07
ErrMax= 2.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-13 BMatP= 2.98D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.192D-02 0.132D+00 0.870D+00
Coeff: -0.192D-02 0.132D+00 0.870D+00
Gap= 0.042 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=2.11D-08 MaxDP=6.78D-07 DE=-1.53D-11 OVMax= 2.47D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.963993237222934 Delta-E= 0.000000000004 Rises=F Damp=F
DIIS: error= 6.21D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.963993237226648 IErMin= 3 ErrMin= 2.16D-07
ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-12 BMatP= 9.34D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.174D-02 0.119D+00 0.795D+00 0.876D-01
Coeff: -0.174D-02 0.119D+00 0.795D+00 0.876D-01
Gap= 0.042 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=1.90D-08 MaxDP=4.10D-07 DE= 3.71D-12 OVMax= 2.55D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.963993237226906 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 2.23D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.963993237226906 IErMin= 3 ErrMin= 2.16D-07
ErrMax= 2.23D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.60D-13 BMatP= 9.34D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.197D-03 0.122D-01 0.115D+00 0.217D+00 0.655D+00
Coeff: -0.197D-03 0.122D-01 0.115D+00 0.217D+00 0.655D+00
Gap= 0.042 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=1.13D-08 MaxDP=3.25D-07 DE=-3.97D-12 OVMax= 1.90D-06
Cycle 8 Pass 1 IDiag 1:
E=-0.963993237228123 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.17D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.963993237228123 IErMin= 6 ErrMin= 1.17D-07
ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-13 BMatP= 6.60D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.148D-04-0.105D-02 0.464D-01 0.331D+00 0.105D+01-0.422D+00
Coeff: -0.148D-04-0.105D-02 0.464D-01 0.331D+00 0.105D+01-0.422D+00
Gap= 0.042 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=1.50D-08 MaxDP=3.22D-07 DE=-1.22D-12 OVMax= 1.95D-06
Cycle 9 Pass 1 IDiag 1:
E=-0.963993237227257 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 1.75D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 6 EnMin=-0.963993237228123 IErMin= 7 ErrMin= 1.75D-09
ErrMax= 1.75D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-17 BMatP= 2.61D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.104D-04-0.109D-02-0.204D-02 0.275D-01 0.886D-01-0.499D-01
Coeff-Com: 0.937D+00
Coeff: 0.104D-04-0.109D-02-0.204D-02 0.275D-01 0.886D-01-0.499D-01
Coeff: 0.937D+00
Gap= 0.042 Goal= None Shift= 0.000
Gap= 0.042 Goal= None Shift= 0.000
RMSDP=2.45D-10 MaxDP=5.99D-09 DE= 8.66D-13 OVMax= 3.05D-08
SCF Done: E(UB-LYP) = -0.963993237227 A.U. after 9 cycles
NFock= 9 Conv=0.25D-09 -V/T= 2.1767
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.192535249707D-01 PE=-2.275310986528D+00 EE= 2.845437503733D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12422540D+02
**** Warning!!: The smallest alpha delta epsilon is 0.42213714D-01
**** Warning!!: The largest beta MO coefficient is 0.12422540D+02
**** Warning!!: The smallest beta delta epsilon is 0.42213714D-01
Leave Link 801 at Wed Jan 20 14:05:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 4.155364834197383
Root 2 : 10.499876027634110
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001175430591698
Excitation Energies [eV] at current iteration:
Root 1 : 4.155279395947524 Change is -0.000085438249859
Root 2 : 10.499625972032640 Change is -0.000250055601471
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003068747487324
Excitation Energies [eV] at current iteration:
Root 1 : 4.155279395947524 Change is 0.000000000000000
Root 2 : 10.499242724183670 Change is -0.000383247848967
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.005480199311505
Excitation Energies [eV] at current iteration:
Root 1 : 4.155279395947524 Change is 0.000000000000000
Root 2 : 10.498742160270380 Change is -0.000500563913287
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.004151788737294
Excitation Energies [eV] at current iteration:
Root 1 : 4.155279395947524 Change is 0.000000000000000
Root 2 : 10.498479461210340 Change is -0.000262699060042
Iteration 6 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001090038469003
Excitation Energies [eV] at current iteration:
Root 1 : 4.155279395947543 Change is 0.000000000000020
Root 2 : 10.498425025468810 Change is -0.000054435741535
Iteration 7 Dimension 9 NMult 8 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.155279395947524 Change is -0.000000000000020
Root 2 : 10.498414723642710 Change is -0.000010301826102
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.471 Y2= 0.471 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.9058 3.6320 0.3697
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.2876 0.0827 0.3610
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.3858 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.5481 0.5481 0.3654
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 4.1553 eV 298.38 nm f=0.3697 <S**2>=0.000
1A -> 2A 0.85177
1B -> 2B 0.85177
1A <- 2A -0.48283
1B <- 2B -0.48283
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.811289522589
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.4984 eV 118.10 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70411
1B -> 3B -0.70411
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 42 4.913288
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.600000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.600000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 148.3594971 148.3594971
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.2035296956 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:05:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.73D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:05:23 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:05:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:05:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.964058148981165
Leave Link 401 at Wed Jan 20 14:05:23 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071737.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.961558135168263
DIIS: error= 4.30D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.961558135168263 IErMin= 1 ErrMin= 4.30D-04
ErrMax= 4.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-06 BMatP= 4.99D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.30D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.558 Goal= None Shift= 0.000
Gap= 1.558 Goal= None Shift= 0.000
RMSDP=3.35D-05 MaxDP=7.68D-04 OVMax= 1.60D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.961560310648268 Delta-E= -0.000002175480 Rises=F Damp=F
DIIS: error= 8.29D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.961560310648268 IErMin= 2 ErrMin= 8.29D-05
ErrMax= 8.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 4.99D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.124D+00 0.876D+00
Coeff: 0.124D+00 0.876D+00
Gap= 0.039 Goal= None Shift= 0.000
Gap= 0.039 Goal= None Shift= 0.000
RMSDP=7.31D-06 MaxDP=1.54D-04 DE=-2.18D-06 OVMax= 3.04D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.961567833421252 Delta-E= -0.000007522773 Rises=F Damp=F
DIIS: error= 3.24D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.961567833421252 IErMin= 1 ErrMin= 3.24D-05
ErrMax= 3.24D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-08 BMatP= 2.78D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.039 Goal= None Shift= 0.000
Gap= 0.039 Goal= None Shift= 0.000
RMSDP=7.31D-06 MaxDP=1.54D-04 DE=-7.52D-06 OVMax= 5.44D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.961567840292801 Delta-E= -0.000000006872 Rises=F Damp=F
DIIS: error= 1.24D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.961567840292801 IErMin= 2 ErrMin= 1.24D-06
ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-11 BMatP= 2.78D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.526D-02 0.101D+01
Coeff: -0.526D-02 0.101D+01
Gap= 0.039 Goal= None Shift= 0.000
Gap= 0.039 Goal= None Shift= 0.000
RMSDP=1.50D-07 MaxDP=3.33D-06 DE=-6.87D-09 OVMax= 5.60D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.961567840321451 Delta-E= -0.000000000029 Rises=F Damp=F
DIIS: error= 2.76D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.961567840321451 IErMin= 3 ErrMin= 2.76D-07
ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-12 BMatP= 6.77D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.291D-02 0.105D+00 0.898D+00
Coeff: -0.291D-02 0.105D+00 0.898D+00
Gap= 0.039 Goal= None Shift= 0.000
Gap= 0.039 Goal= None Shift= 0.000
RMSDP=1.82D-08 MaxDP=4.19D-07 DE=-2.86D-11 OVMax= 9.82D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.961567840322450 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.09D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.961567840322450 IErMin= 4 ErrMin= 2.09D-08
ErrMax= 2.09D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-15 BMatP= 1.52D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.172D-04-0.335D-02 0.485D-01 0.955D+00
Coeff: -0.172D-04-0.335D-02 0.485D-01 0.955D+00
Gap= 0.039 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 106 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV.
Gap= 0.039 Goal= None Shift= 0.000
RMSDP=1.74D-09 MaxDP=3.84D-08 DE=-1.00D-12 OVMax= 7.37D-08
SCF Done: E(UB-LYP) = -0.961567840322 A.U. after 6 cycles
NFock= 6 Conv=0.17D-08 -V/T= 2.1699
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.219265163179D-01 PE=-2.267209657740D+00 EE= 2.801856054885D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:05:25 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12420187D+02
**** Warning!!: The smallest alpha delta epsilon is 0.39452170D-01
**** Warning!!: The largest beta MO coefficient is 0.12420186D+02
**** Warning!!: The smallest beta delta epsilon is 0.39452170D-01
Leave Link 801 at Wed Jan 20 14:05:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 4.029600890855795
Root 2 : 10.445692940977120
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001205453946233
Excitation Energies [eV] at current iteration:
Root 1 : 4.029470374357475 Change is -0.000130516498320
Root 2 : 10.445454153608790 Change is -0.000238787368328
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003565861169526
Excitation Energies [eV] at current iteration:
Root 1 : 4.029470374357475 Change is 0.000000000000000
Root 2 : 10.445028298811380 Change is -0.000425854797412
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.005557287382828
Excitation Energies [eV] at current iteration:
Root 1 : 4.029470374357475 Change is 0.000000000000000
Root 2 : 10.444531318636060 Change is -0.000496980175317
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.004014863208997
Excitation Energies [eV] at current iteration:
Root 1 : 4.029470374357454 Change is -0.000000000000020
Root 2 : 10.444273944318090 Change is -0.000257374317967
Iteration 6 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.029470374357454 Change is 0.000000000000000
Root 2 : 10.444231694899910 Change is -0.000042249418180
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.503 Y2= 0.503 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.9036 3.6237 0.3577
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.2782 0.0774 0.3485
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.3671 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.5297 0.5297 0.3531
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 4.0295 eV 307.69 nm f=0.3577 <S**2>=0.000
1A -> 2A 0.86128
1B -> 2B 0.86128
1A <- 2A -0.49889
1B <- 2B -0.49889
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.813487522356
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.4442 eV 118.71 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70386
1B -> 3B -0.70386
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:05:27 2021, MaxMem= 33554432 cpu: 1.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 43 5.007774
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.650000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.650000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 142.8138413 142.8138413
Leave Link 202 at Wed Jan 20 14:05:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1996895127 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:05:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.73D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:05:27 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:05:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:05:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.961770461720283
Leave Link 401 at Wed Jan 20 14:05:28 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071709.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.959277441298585
DIIS: error= 4.00D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.959277441298585 IErMin= 1 ErrMin= 4.00D-04
ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-06 BMatP= 4.33D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.00D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.533 Goal= None Shift= 0.000
Gap= 1.533 Goal= None Shift= 0.000
RMSDP=3.27D-05 MaxDP=7.39D-04 OVMax= 1.50D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.959279346222937 Delta-E= -0.000001904924 Rises=F Damp=F
DIIS: error= 7.83D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.959279346222937 IErMin= 2 ErrMin= 7.83D-05
ErrMax= 7.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 4.33D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.125D+00 0.875D+00
Coeff: 0.125D+00 0.875D+00
Gap= 0.037 Goal= None Shift= 0.000
Gap= 0.037 Goal= None Shift= 0.000
RMSDP=6.84D-06 MaxDP=1.46D-04 DE=-1.90D-06 OVMax= 2.86D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.959283450687162 Delta-E= -0.000004104464 Rises=F Damp=F
DIIS: error= 3.70D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.959283450687162 IErMin= 1 ErrMin= 3.70D-05
ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-08 BMatP= 4.26D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.037 Goal= None Shift= 0.000
Gap= 0.037 Goal= None Shift= 0.000
RMSDP=6.84D-06 MaxDP=1.46D-04 DE=-4.10D-06 OVMax= 6.91D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.959283461190866 Delta-E= -0.000000010504 Rises=F Damp=F
DIIS: error= 4.84D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.959283461190866 IErMin= 2 ErrMin= 4.84D-06
ErrMax= 4.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-10 BMatP= 4.26D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.411D-02 0.100D+01
Coeff: -0.411D-02 0.100D+01
Gap= 0.037 Goal= None Shift= 0.000
Gap= 0.037 Goal= None Shift= 0.000
RMSDP=2.03D-06 MaxDP=4.58D-05 DE=-1.05D-08 OVMax= 2.62D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.959283384782630 Delta-E= 0.000000076408 Rises=F Damp=F
DIIS: error= 7.89D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.959283461190866 IErMin= 2 ErrMin= 4.84D-06
ErrMax= 7.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-07 BMatP= 5.43D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.142D-01 0.955D+00 0.590D-01
Coeff: -0.142D-01 0.955D+00 0.590D-01
Gap= 0.037 Goal= None Shift= 0.000
Gap= 0.037 Goal= None Shift= 0.000
RMSDP=1.93D-06 MaxDP=3.94D-05 DE= 7.64D-08 OVMax= 2.49D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.959283461506373 Delta-E= -0.000000076724 Rises=F Damp=F
DIIS: error= 1.73D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.959283461506373 IErMin= 4 ErrMin= 1.73D-06
ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-11 BMatP= 5.43D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.386D-02 0.115D+00 0.222D-01 0.866D+00
Coeff: -0.386D-02 0.115D+00 0.222D-01 0.866D+00
Gap= 0.037 Goal= None Shift= 0.000
Gap= 0.037 Goal= None Shift= 0.000
RMSDP=1.32D-07 MaxDP=3.73D-06 DE=-7.67D-08 OVMax= 2.04D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.959283461637069 Delta-E= -0.000000000131 Rises=F Damp=F
DIIS: error= 1.32D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.959283461637069 IErMin= 5 ErrMin= 1.32D-06
ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 3.92D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.481D-02 0.135D+00 0.278D-01 0.112D+01-0.279D+00
Coeff: -0.481D-02 0.135D+00 0.278D-01 0.112D+01-0.279D+00
Gap= 0.037 Goal= None Shift= 0.000
Gap= 0.037 Goal= None Shift= 0.000
RMSDP=1.47D-07 MaxDP=3.09D-06 DE=-1.31D-10 OVMax= 1.89D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.959283461525714 Delta-E= 0.000000000111 Rises=F Damp=F
DIIS: error= 1.89D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.959283461637069 IErMin= 6 ErrMin= 1.89D-07
ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-13 BMatP= 3.56D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.392D-04-0.277D-02 0.107D-02 0.718D-01-0.179D+00 0.111D+01
Coeff: -0.392D-04-0.277D-02 0.107D-02 0.718D-01-0.179D+00 0.111D+01
Gap= 0.037 Goal= None Shift= 0.000
Gap= 0.037 Goal= None Shift= 0.000
RMSDP=2.48D-08 MaxDP=5.65D-07 DE= 1.11D-10 OVMax= 3.17D-06
Cycle 9 Pass 1 IDiag 1:
E=-0.959283461523378 Delta-E= 0.000000000002 Rises=F Damp=F
DIIS: error= 1.62D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 5 EnMin=-0.959283461637069 IErMin= 7 ErrMin= 1.62D-09
ErrMax= 1.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.78D-17 BMatP= 7.60D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.141D-04-0.894D-03-0.408D-04 0.829D-03-0.130D-01 0.880D-01
Coeff-Com: 0.925D+00
Coeff: 0.141D-04-0.894D-03-0.408D-04 0.829D-03-0.130D-01 0.880D-01
Coeff: 0.925D+00
Gap= 0.037 Goal= None Shift= 0.000
Gap= 0.037 Goal= None Shift= 0.000
RMSDP=1.78D-10 MaxDP=3.15D-09 DE= 2.34D-12 OVMax= 7.80D-09
SCF Done: E(UB-LYP) = -0.959283461523 A.U. after 9 cycles
NFock= 9 Conv=0.18D-09 -V/T= 2.1633
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.246277493783D-01 PE=-2.259579064063D+00 EE= 2.759783404854D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:05:30 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12412250D+02
**** Warning!!: The smallest alpha delta epsilon is 0.36871902D-01
**** Warning!!: The largest beta MO coefficient is 0.12412250D+02
**** Warning!!: The smallest beta delta epsilon is 0.36871902D-01
Leave Link 801 at Wed Jan 20 14:05:30 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 3.907307546551906
Root 2 : 10.389557563824350
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001242938414880
Excitation Energies [eV] at current iteration:
Root 1 : 3.907241080342398 Change is -0.000066466209509
Root 2 : 10.389329611799770 Change is -0.000227952024579
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.004281809272544
Excitation Energies [eV] at current iteration:
Root 1 : 3.907241080342418 Change is 0.000000000000021
Root 2 : 10.388839000165960 Change is -0.000490611633809
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.005137960378348
Excitation Energies [eV] at current iteration:
Root 1 : 3.907241080342398 Change is -0.000000000000021
Root 2 : 10.388395822285850 Change is -0.000443177880115
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.004077256278948
Excitation Energies [eV] at current iteration:
Root 1 : 3.907241080342398 Change is 0.000000000000000
Root 2 : 10.388127837197710 Change is -0.000267985088131
Iteration 6 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.907241080342398 Change is 0.000000000000000
Root 2 : 10.388093197347190 Change is -0.000034639850519
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.535 Y2= 0.535 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.9006 3.6121 0.3458
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.2691 0.0724 0.3361
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.3474 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.5114 0.5114 0.3409
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 3.9072 eV 317.32 nm f=0.3458 <S**2>=0.000
1A -> 2A 0.87105
1B -> 2B 0.87105
1A <- 2A -0.51510
1B <- 2B -0.51510
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.815694987656
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.3881 eV 119.35 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70370
1B -> 3B -0.70370
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:05:32 2021, MaxMem= 33554432 cpu: 1.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 44 5.102261
Leave Link 108 at Wed Jan 20 14:05:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.700000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.700000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 137.5734157 137.5734157
Leave Link 202 at Wed Jan 20 14:05:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1959915587 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:05:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.73D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:05:33 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:05:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:05:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.959615547970965
Leave Link 401 at Wed Jan 20 14:05:33 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071682.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.957131806266936
DIIS: error= 3.74D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.957131806266936 IErMin= 1 ErrMin= 3.74D-04
ErrMax= 3.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-06 BMatP= 3.76D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.510 Goal= None Shift= 0.000
Gap= 1.510 Goal= None Shift= 0.000
RMSDP=3.17D-05 MaxDP=7.08D-04 OVMax= 1.41D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.957133469664709 Delta-E= -0.000001663398 Rises=F Damp=F
DIIS: error= 7.38D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.957133469664709 IErMin= 2 ErrMin= 7.38D-05
ErrMax= 7.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 3.76D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.126D+00 0.874D+00
Coeff: 0.126D+00 0.874D+00
Gap= 0.034 Goal= None Shift= 0.000
Gap= 0.034 Goal= None Shift= 0.000
RMSDP=6.38D-06 MaxDP=1.38D-04 DE=-1.66D-06 OVMax= 2.69D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.957132837694102 Delta-E= 0.000000631971 Rises=F Damp=F
DIIS: error= 4.35D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.957132837694102 IErMin= 1 ErrMin= 4.35D-05
ErrMax= 4.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 6.25D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.034 Goal= None Shift= 0.000
Gap= 0.034 Goal= None Shift= 0.000
RMSDP=6.38D-06 MaxDP=1.38D-04 DE= 6.32D-07 OVMax= 7.71D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.957132852868641 Delta-E= -0.000000015175 Rises=F Damp=F
DIIS: error= 2.10D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.957132852868641 IErMin= 2 ErrMin= 2.10D-06
ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-10 BMatP= 6.25D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.197D-01 0.102D+01
Coeff: -0.197D-01 0.102D+01
Gap= 0.034 Goal= None Shift= 0.000
Gap= 0.034 Goal= None Shift= 0.000
RMSDP=2.63D-07 MaxDP=5.26D-06 DE=-1.52D-08 OVMax= 8.49D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.957132852936706 Delta-E= -0.000000000068 Rises=F Damp=F
DIIS: error= 4.73D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.957132852936706 IErMin= 3 ErrMin= 4.73D-07
ErrMax= 4.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-12 BMatP= 1.91D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.430D-02 0.123D+00 0.881D+00
Coeff: -0.430D-02 0.123D+00 0.881D+00
Gap= 0.034 Goal= None Shift= 0.000
Gap= 0.034 Goal= None Shift= 0.000
RMSDP=4.81D-08 MaxDP=1.46D-06 DE=-6.81D-11 OVMax= 4.83D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.957132852916230 Delta-E= 0.000000000020 Rises=F Damp=F
DIIS: error= 1.38D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.957132852936706 IErMin= 3 ErrMin= 4.73D-07
ErrMax= 1.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 4.48D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.393D-02 0.112D+00 0.813D+00 0.792D-01
Coeff: -0.393D-02 0.112D+00 0.813D+00 0.792D-01
Gap= 0.034 Goal= None Shift= 0.000
Gap= 0.034 Goal= None Shift= 0.000
RMSDP=4.92D-08 MaxDP=9.99D-07 DE= 2.05D-11 OVMax= 6.31D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.957132852934262 Delta-E= -0.000000000018 Rises=F Damp=F
DIIS: error= 6.66D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin=-0.957132852936706 IErMin= 3 ErrMin= 4.73D-07
ErrMax= 6.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-12 BMatP= 4.48D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.806D-05-0.196D-02 0.460D-01 0.313D+00 0.643D+00
Coeff: -0.806D-05-0.196D-02 0.460D-01 0.313D+00 0.643D+00
Gap= 0.034 Goal= None Shift= 0.000
Gap= 0.034 Goal= None Shift= 0.000
RMSDP=1.62D-08 MaxDP=3.69D-07 DE=-1.80D-11 OVMax= 2.07D-06
Cycle 8 Pass 1 IDiag 1:
E=-0.957132852939760 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 1.27D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.957132852939760 IErMin= 6 ErrMin= 1.27D-09
ErrMax= 1.27D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-17 BMatP= 4.48D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.118D-04-0.613D-03 0.557D-03 0.235D-01 0.488D-01 0.928D+00
Coeff: 0.118D-04-0.613D-03 0.557D-03 0.235D-01 0.488D-01 0.928D+00
Gap= 0.034 Goal= None Shift= 0.000
Gap= 0.034 Goal= None Shift= 0.000
RMSDP=3.71D-10 MaxDP=9.03D-09 DE=-5.50D-12 OVMax= 4.54D-08
SCF Done: E(UB-LYP) = -0.957132852940 A.U. after 8 cycles
NFock= 8 Conv=0.37D-09 -V/T= 2.1569
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.273437792345D-01 PE=-2.252384835577D+00 EE= 2.719166446659D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:05:36 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12400179D+02
**** Warning!!: The smallest alpha delta epsilon is 0.34460876D-01
**** Warning!!: The largest beta MO coefficient is 0.12400179D+02
**** Warning!!: The smallest beta delta epsilon is 0.34460876D-01
Leave Link 801 at Wed Jan 20 14:05:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 3.788606064042666
Root 2 : 10.331780572170620
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001168051406452
Excitation Energies [eV] at current iteration:
Root 1 : 3.788487011497129 Change is -0.000119052545537
Root 2 : 10.331576172863330 Change is -0.000204399307290
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.004708831298497
Excitation Energies [eV] at current iteration:
Root 1 : 3.788487011497151 Change is 0.000000000000022
Root 2 : 10.331062093911510 Change is -0.000514078951822
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.004752937587461
Excitation Energies [eV] at current iteration:
Root 1 : 3.788487011497107 Change is -0.000000000000044
Root 2 : 10.330666536351390 Change is -0.000395557560121
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003489423671318
Excitation Energies [eV] at current iteration:
Root 1 : 3.788487011497107 Change is 0.000000000000000
Root 2 : 10.330442981577070 Change is -0.000223554774322
Iteration 6 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.788487011497107 Change is 0.000000000000000
Root 2 : 10.330409977101710 Change is -0.000033004475355
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.570 Y2= 0.570 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-7.77D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8972 3.5995 0.3341
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.2601 0.0677 0.3240
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.3271 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.4935 0.4935 0.3290
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 3.7885 eV 327.27 nm f=0.3341 <S**2>=0.000
1A -> 2A 0.88107
1B -> 2B 0.88107
1A <- 2A -0.53144
1B <- 2B -0.53144
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.817908510991
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.3304 eV 120.02 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70370
1B -> 3B -0.70370
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:05:38 2021, MaxMem= 33554432 cpu: 1.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 45 5.196747
Leave Link 108 at Wed Jan 20 14:05:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.750000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.750000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 132.6162249 132.6162249
Leave Link 202 at Wed Jan 20 14:05:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1924280759 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:05:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.74D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:05:39 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:05:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:05:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.957586066168726
Leave Link 401 at Wed Jan 20 14:05:40 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071682.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.955113123538707
DIIS: error= 3.52D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.955113123538707 IErMin= 1 ErrMin= 3.52D-04
ErrMax= 3.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-06 BMatP= 3.27D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.52D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.489 Goal= None Shift= 0.000
Gap= 1.489 Goal= None Shift= 0.000
RMSDP=3.06D-05 MaxDP=6.75D-04 OVMax= 1.32D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.955114574855294 Delta-E= -0.000001451317 Rises=F Damp=F
DIIS: error= 6.97D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.955114574855294 IErMin= 2 ErrMin= 6.97D-05
ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-08 BMatP= 3.27D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.127D+00 0.873D+00
Coeff: 0.127D+00 0.873D+00
Gap= 0.032 Goal= None Shift= 0.000
Gap= 0.032 Goal= None Shift= 0.000
RMSDP=5.96D-06 MaxDP=1.30D-04 DE=-1.45D-06 OVMax= 2.53D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.955109065887708 Delta-E= 0.000005508968 Rises=F Damp=F
DIIS: error= 5.14D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.955109065887708 IErMin= 1 ErrMin= 5.14D-05
ErrMax= 5.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-08 BMatP= 8.65D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.032 Goal= None Shift= 0.000
Gap= 0.032 Goal= None Shift= 0.000
RMSDP=5.96D-06 MaxDP=1.30D-04 DE= 5.51D-06 OVMax= 8.27D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.955109085200680 Delta-E= -0.000000019313 Rises=F Damp=F
DIIS: error= 2.43D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.955109085200680 IErMin= 2 ErrMin= 2.43D-06
ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-10 BMatP= 8.65D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.216D-01 0.102D+01
Coeff: -0.216D-01 0.102D+01
Gap= 0.032 Goal= None Shift= 0.000
Gap= 0.032 Goal= None Shift= 0.000
RMSDP=3.48D-07 MaxDP=9.10D-06 DE=-1.93D-08 OVMax= 2.25D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.955109085435362 Delta-E= -0.000000000235 Rises=F Damp=F
DIIS: error= 1.61D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.955109085435362 IErMin= 3 ErrMin= 1.61D-06
ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-11 BMatP= 2.27D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.677D-02 0.271D+00 0.735D+00
Coeff: -0.677D-02 0.271D+00 0.735D+00
Gap= 0.032 Goal= None Shift= 0.000
Gap= 0.032 Goal= None Shift= 0.000
RMSDP=5.50D-07 MaxDP=1.20D-05 DE=-2.35D-10 OVMax= 7.10D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.955109087522490 Delta-E= -0.000000002087 Rises=F Damp=F
DIIS: error= 6.07D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.955109087522490 IErMin= 3 ErrMin= 1.61D-06
ErrMax= 6.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.30D-10 BMatP= 5.84D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.533D-02 0.172D+00 0.115D+01-0.317D+00
Coeff: -0.533D-02 0.172D+00 0.115D+01-0.317D+00
Gap= 0.032 Goal= None Shift= 0.000
Gap= 0.032 Goal= None Shift= 0.000
RMSDP=7.43D-07 MaxDP=1.59D-05 DE=-2.09D-09 OVMax= 9.83D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.955109085261684 Delta-E= 0.000000002261 Rises=F Damp=F
DIIS: error= 1.14D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin=-0.955109087522490 IErMin= 5 ErrMin= 1.14D-06
ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 5.84D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.465D-02 0.150D+00 0.102D+01-0.282D+00 0.121D+00
Coeff: -0.465D-02 0.150D+00 0.102D+01-0.282D+00 0.121D+00
Gap= 0.032 Goal= None Shift= 0.000
Gap= 0.032 Goal= None Shift= 0.000
RMSDP=6.25D-08 MaxDP=1.33D-06 DE= 2.26D-09 OVMax= 8.43D-06
Cycle 8 Pass 1 IDiag 1:
E=-0.955109085246685 Delta-E= 0.000000000015 Rises=F Damp=F
DIIS: error= 1.58D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 4 EnMin=-0.955109087522490 IErMin= 5 ErrMin= 1.14D-06
ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-11 BMatP= 2.10D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.141D-04-0.246D-02 0.568D-01-0.249D-01 0.573D+00 0.398D+00
Coeff: 0.141D-04-0.246D-02 0.568D-01-0.249D-01 0.573D+00 0.398D+00
Gap= 0.032 Goal= None Shift= 0.000
Gap= 0.032 Goal= None Shift= 0.000
RMSDP=3.73D-08 MaxDP=9.07D-07 DE= 1.50D-11 OVMax= 5.43D-06
Cycle 9 Pass 1 IDiag 1:
E=-0.955109085275577 Delta-E= -0.000000000029 Rises=F Damp=F
DIIS: error= 1.45D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 4 EnMin=-0.955109087522490 IErMin= 7 ErrMin= 1.45D-09
ErrMax= 1.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-17 BMatP= 2.10D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.129D-04-0.659D-03 0.128D-02-0.993D-03 0.399D-01 0.279D-01
Coeff-Com: 0.933D+00
Coeff: 0.129D-04-0.659D-03 0.128D-02-0.993D-03 0.399D-01 0.279D-01
Coeff: 0.933D+00
Gap= 0.032 Goal= None Shift= 0.000
Gap= 0.032 Goal= None Shift= 0.000
RMSDP=1.33D-10 MaxDP=1.68D-09 DE=-2.89D-11 OVMax= 5.40D-09
SCF Done: E(UB-LYP) = -0.955109085276 A.U. after 9 cycles
NFock= 9 Conv=0.13D-09 -V/T= 2.1506
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.300625522552D-01 PE=-2.245595011463D+00 EE= 2.679952980808D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:05:42 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12385448D+02
**** Warning!!: The smallest alpha delta epsilon is 0.32207842D-01
**** Warning!!: The largest beta MO coefficient is 0.12385448D+02
**** Warning!!: The smallest beta delta epsilon is 0.32207842D-01
Leave Link 801 at Wed Jan 20 14:05:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 3.673158159496197
Root 2 : 10.272901488430990
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001079326601266
Excitation Energies [eV] at current iteration:
Root 1 : 3.673109284676665 Change is -0.000048874819532
Root 2 : 10.272719636623910 Change is -0.000181851807084
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.005100027145426
Excitation Energies [eV] at current iteration:
Root 1 : 3.673109284676642 Change is -0.000000000000023
Root 2 : 10.272186734954120 Change is -0.000532901669789
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.004094510602363
Excitation Energies [eV] at current iteration:
Root 1 : 3.673109284676665 Change is 0.000000000000023
Root 2 : 10.271862732541600 Change is -0.000324002412513
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003072314839175
Excitation Energies [eV] at current iteration:
Root 1 : 3.673109284676665 Change is 0.000000000000000
Root 2 : 10.271673017286820 Change is -0.000189715254782
Iteration 6 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.673109284676665 Change is 0.000000000000000
Root 2 : 10.271641984773990 Change is -0.000031032512832
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.605 Y2= 0.605 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8932 3.5841 0.3225
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.2513 0.0632 0.3119
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.3060 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.4758 0.4758 0.3172
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 3.6731 eV 337.55 nm f=0.3225 <S**2>=0.000
1A -> 2A 0.89135
1B -> 2B 0.89135
1A <- 2A -0.54793
1B <- 2B -0.54793
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.820124796953
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.2716 eV 120.71 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70384
1B -> 3B -0.70384
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:05:44 2021, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 46 5.291233
Leave Link 108 at Wed Jan 20 14:05:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.800000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.800000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 127.9222195 127.9222195
Leave Link 202 at Wed Jan 20 14:05:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1889918602 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:05:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.74D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:05:45 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:05:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:05:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.955675013942695
Leave Link 401 at Wed Jan 20 14:05:46 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071682.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.953213380646868
DIIS: error= 3.34D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.953213380646868 IErMin= 1 ErrMin= 3.34D-04
ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-06 BMatP= 2.85D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.470 Goal= None Shift= 0.000
Gap= 1.470 Goal= None Shift= 0.000
RMSDP=2.92D-05 MaxDP=6.41D-04 OVMax= 1.23D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.953214650688345 Delta-E= -0.000001270041 Rises=F Damp=F
DIIS: error= 6.59D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.953214650688345 IErMin= 2 ErrMin= 6.59D-05
ErrMax= 6.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-08 BMatP= 2.85D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.128D+00 0.872D+00
Coeff: 0.128D+00 0.872D+00
Gap= 0.030 Goal= None Shift= 0.000
Gap= 0.030 Goal= None Shift= 0.000
RMSDP=5.57D-06 MaxDP=1.23D-04 DE=-1.27D-06 OVMax= 2.39D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.953205494212040 Delta-E= 0.000009156476 Rises=F Damp=F
DIIS: error= 5.81D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.953205494212040 IErMin= 1 ErrMin= 5.81D-05
ErrMax= 5.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-07 BMatP= 1.24D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.030 Goal= None Shift= 0.000
Gap= 0.030 Goal= None Shift= 0.000
RMSDP=5.57D-06 MaxDP=1.23D-04 DE= 9.16D-06 OVMax= 8.44D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.953205517789043 Delta-E= -0.000000023577 Rises=F Damp=F
DIIS: error= 2.53D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.953205517789043 IErMin= 2 ErrMin= 2.53D-06
ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-10 BMatP= 1.24D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.232D-01 0.102D+01
Coeff: -0.232D-01 0.102D+01
Gap= 0.030 Goal= None Shift= 0.000
Gap= 0.030 Goal= None Shift= 0.000
RMSDP=3.40D-07 MaxDP=5.80D-06 DE=-2.36D-08 OVMax= 8.72D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.953205517864234 Delta-E= -0.000000000075 Rises=F Damp=F
DIIS: error= 5.26D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.953205517864234 IErMin= 3 ErrMin= 5.26D-07
ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-12 BMatP= 2.35D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.377D-02 0.137D+00 0.867D+00
Coeff: -0.377D-02 0.137D+00 0.867D+00
Gap= 0.030 Goal= None Shift= 0.000
Gap= 0.030 Goal= None Shift= 0.000
RMSDP=3.79D-08 MaxDP=9.50D-07 DE=-7.52D-11 OVMax= 1.90D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.953205517867698 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 9.88D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.953205517867698 IErMin= 4 ErrMin= 9.88D-08
ErrMax= 9.88D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-13 BMatP= 5.17D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.472D-03 0.161D-01 0.155D+00 0.829D+00
Coeff: -0.472D-03 0.161D-01 0.155D+00 0.829D+00
Gap= 0.030 Goal= None Shift= 0.000
Gap= 0.030 Goal= None Shift= 0.000
RMSDP=4.23D-08 MaxDP=8.93D-07 DE=-3.46D-12 OVMax= 5.42D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.953205517833545 Delta-E= 0.000000000034 Rises=F Damp=F
DIIS: error= 1.67D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin=-0.953205517867698 IErMin= 4 ErrMin= 9.88D-08
ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-11 BMatP= 1.96D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.394D-04-0.252D-02 0.424D-01 0.907D+00 0.533D-01
Coeff: 0.394D-04-0.252D-02 0.424D-01 0.907D+00 0.533D-01
Gap= 0.030 Goal= None Shift= 0.000
Gap= 0.030 Goal= None Shift= 0.000
RMSDP=3.99D-08 MaxDP=8.08D-07 DE= 3.42D-11 OVMax= 5.12D-06
Cycle 8 Pass 1 IDiag 1:
E=-0.953205517867828 Delta-E= -0.000000000034 Rises=F Damp=F
DIIS: error= 2.25D-09 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.953205517867828 IErMin= 6 ErrMin= 2.25D-09
ErrMax= 2.25D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-17 BMatP= 1.96D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.872D-05-0.469D-03 0.338D-02 0.920D-01 0.579D-02 0.899D+00
Coeff: 0.872D-05-0.469D-03 0.338D-02 0.920D-01 0.579D-02 0.899D+00
Gap= 0.030 Goal= None Shift= 0.000
Gap= 0.030 Goal= None Shift= 0.000
RMSDP=7.00D-10 MaxDP=1.52D-08 DE=-3.43D-11 OVMax= 9.17D-08
SCF Done: E(UB-LYP) = -0.953205517868 A.U. after 8 cycles
NFock= 8 Conv=0.70D-09 -V/T= 2.1446
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.327732517762D-01 PE=-2.239179755644D+00 EE= 2.642091257890D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:05:47 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12369423D+02
**** Warning!!: The smallest alpha delta epsilon is 0.30102309D-01
**** Warning!!: The largest beta MO coefficient is 0.12369423D+02
**** Warning!!: The smallest beta delta epsilon is 0.30102309D-01
Leave Link 801 at Wed Jan 20 14:05:48 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 3.561045746515975
Root 2 : 10.213423140865140
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.561006892795181 Change is -0.000038853720794
Root 2 : 10.213267605906810 Change is -0.000155534958332
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.642 Y2= 0.642 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8887 3.5670 0.3112
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.2427 0.0589 0.3002
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.2844 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.4585 0.4585 0.3056
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 3.5610 eV 348.17 nm f=0.3112 <S**2>=0.000
1A -> 2A 0.90189
1B -> 2B 0.90189
1A <- 2A -0.56457
1B <- 2B -0.56457
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.822340916822
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.2133 eV 121.40 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70515
1B -> 3B -0.70515
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:05:49 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 47 5.385719
Leave Link 108 at Wed Jan 20 14:05:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.850000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.850000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 123.4730933 123.4730933
Leave Link 202 at Wed Jan 20 14:05:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1856762135 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:05:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.75D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:05:50 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:05:50 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:05:50 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.953876595793455
Leave Link 401 at Wed Jan 20 14:05:50 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071654.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.951425038958743
DIIS: error= 3.19D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.951425038958743 IErMin= 1 ErrMin= 3.19D-04
ErrMax= 3.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 2.49D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.19D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.453 Goal= None Shift= 0.000
Gap= 1.453 Goal= None Shift= 0.000
RMSDP=2.79D-05 MaxDP=6.07D-04 OVMax= 1.16D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.951426158944863 Delta-E= -0.000001119986 Rises=F Damp=F
DIIS: error= 6.26D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.951426158944863 IErMin= 2 ErrMin= 6.26D-05
ErrMax= 6.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-08 BMatP= 2.49D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.131D+00 0.869D+00
Coeff: 0.131D+00 0.869D+00
Gap= 0.028 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV.
Gap= 0.028 Goal= None Shift= 0.000
RMSDP=5.23D-06 MaxDP=1.18D-04 DE=-1.12D-06 OVMax= 2.27D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.951415730416685 Delta-E= 0.000010428528 Rises=F Damp=F
DIIS: error= 6.45D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.951415730416685 IErMin= 1 ErrMin= 6.45D-05
ErrMax= 6.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-07 BMatP= 1.97D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.028 Goal= None Shift= 0.000
Gap= 0.028 Goal= None Shift= 0.000
RMSDP=5.23D-06 MaxDP=1.18D-04 DE= 1.04D-05 OVMax= 8.55D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.951415759936619 Delta-E= -0.000000029520 Rises=F Damp=F
DIIS: error= 2.34D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.951415759936619 IErMin= 2 ErrMin= 2.34D-06
ErrMax= 2.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-10 BMatP= 1.97D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.240D-01 0.102D+01
Coeff: -0.240D-01 0.102D+01
Gap= 0.028 Goal= None Shift= 0.000
Gap= 0.028 Goal= None Shift= 0.000
RMSDP=6.44D-07 MaxDP=1.66D-05 DE=-2.95D-08 OVMax= 7.25D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.951415761704567 Delta-E= -0.000000001768 Rises=F Damp=F
DIIS: error= 6.27D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.951415761704567 IErMin= 2 ErrMin= 2.34D-06
ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-10 BMatP= 2.64D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.214D-01 0.915D+00 0.107D+00
Coeff: -0.214D-01 0.915D+00 0.107D+00
Gap= 0.028 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV.
Gap= 0.028 Goal= None Shift= 0.000
RMSDP=3.09D-07 MaxDP=7.40D-06 DE=-1.77D-09 OVMax= 4.61D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.951415763713393 Delta-E= -0.000000002009 Rises=F Damp=F
DIIS: error= 9.18D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.951415763713393 IErMin= 2 ErrMin= 2.34D-06
ErrMax= 9.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 2.64D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.182D-01 0.771D+00 0.699D+00-0.452D+00
Coeff: -0.182D-01 0.771D+00 0.699D+00-0.452D+00
Gap= 0.028 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV.
Gap= 0.028 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV.
RMSDP=7.03D-07 MaxDP=1.93D-05 DE=-2.01D-09 OVMax= 1.22D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.951415752375077 Delta-E= 0.000000011338 Rises=F Damp=F
DIIS: error= 3.25D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin=-0.951415763713393 IErMin= 2 ErrMin= 2.34D-06
ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 2.64D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.381D-02 0.152D+00 0.256D+01-0.189D+01 0.179D+00
Coeff: -0.381D-02 0.152D+00 0.256D+01-0.189D+01 0.179D+00
Gap= 0.028 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV.
Gap= 0.028 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV.
RMSDP=9.06D-07 MaxDP=2.64D-05 DE= 1.13D-08 OVMax= 1.64D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.951415759940052 Delta-E= -0.000000007565 Rises=F Damp=F
DIIS: error= 4.05D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 4 EnMin=-0.951415763713393 IErMin= 6 ErrMin= 4.05D-08
ErrMax= 4.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-14 BMatP= 2.64D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.832D-04-0.416D-02 0.159D+00-0.118D+00 0.118D-01 0.951D+00
Coeff: 0.832D-04-0.416D-02 0.159D+00-0.118D+00 0.118D-01 0.951D+00
Gap= 0.028 Goal= None Shift= 0.000
Gap= 0.028 Goal= None Shift= 0.000
RMSDP=3.40D-09 MaxDP=1.05D-07 DE=-7.56D-09 OVMax= 2.92D-07
SCF Done: E(UB-LYP) = -0.951415759940 A.U. after 8 cycles
NFock= 8 Conv=0.34D-08 -V/T= 2.1388
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.354661291311D-01 PE=-2.233111089207D+00 EE= 2.605529865959D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12353278D+02
**** Warning!!: The smallest alpha delta epsilon is 0.28134512D-01
**** Warning!!: The largest beta MO coefficient is 0.12353278D+02
**** Warning!!: The smallest beta delta epsilon is 0.28134512D-01
Leave Link 801 at Wed Jan 20 14:05:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 3.452128594870350
Root 2 : 10.156672124170390
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003729429372262
Excitation Energies [eV] at current iteration:
Root 1 : 3.452095851998573 Change is -0.000032742871776
Root 2 : 10.155860354057240 Change is -0.000811770113145
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.010610314034937
Excitation Energies [eV] at current iteration:
Root 1 : 3.452095851998550 Change is -0.000000000000023
Root 2 : 10.153996606564960 Change is -0.001863747492284
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.005052230182151
Excitation Energies [eV] at current iteration:
Root 1 : 3.452095851998573 Change is 0.000000000000023
Root 2 : 10.153358471570750 Change is -0.000638134994204
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002716404138101
Excitation Energies [eV] at current iteration:
Root 1 : 3.452095851998550 Change is -0.000000000000023
Root 2 : 10.153081064369720 Change is -0.000277407201040
Iteration 6 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001293425509114
Excitation Energies [eV] at current iteration:
Root 1 : 3.452095851998550 Change is 0.000000000000000
Root 2 : 10.152981968524360 Change is -0.000099095845359
Iteration 7 Dimension 9 NMult 8 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.452095851998550 Change is 0.000000000000000
Root 2 : 10.152963988397320 Change is -0.000017980127031
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.680 Y2= 0.680 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8837 3.5485 0.3001
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.2344 0.0549 0.2887
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.2623 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.4415 0.4415 0.2944
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 3.4521 eV 359.16 nm f=0.3001 <S**2>=0.000
1A -> 2A 0.91269
1B -> 2B 0.91269
1A <- 2A -0.58135
1B <- 2B -0.58135
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.824553566172
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.1530 eV 122.12 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70443
1B -> 3B -0.70443
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:05:55 2021, MaxMem= 33554432 cpu: 1.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 48 5.480206
Leave Link 108 at Wed Jan 20 14:05:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.900000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.900000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 119.2521047 119.2521047
Leave Link 202 at Wed Jan 20 14:05:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1824748995 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:05:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.76D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:05:56 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:05:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:05:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.952185911140314
Leave Link 401 at Wed Jan 20 14:05:56 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071600.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.949741545511920
DIIS: error= 3.05D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.949741545511920 IErMin= 1 ErrMin= 3.05D-04
ErrMax= 3.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 2.22D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.05D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.437 Goal= None Shift= 0.000
Gap= 1.437 Goal= None Shift= 0.000
RMSDP=2.66D-05 MaxDP=5.73D-04 OVMax= 1.09D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.949742545215107 Delta-E= -0.000000999703 Rises=F Damp=F
DIIS: error= 5.97D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.949742545215107 IErMin= 2 ErrMin= 5.97D-05
ErrMax= 5.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-08 BMatP= 2.22D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.132D+00 0.868D+00
Coeff: 0.132D+00 0.868D+00
Gap= 0.026 Goal= None Shift= 0.000
Gap= 0.026 Goal= None Shift= 0.000
RMSDP=4.94D-06 MaxDP=1.12D-04 DE=-1.00D-06 OVMax= 2.16D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.949733598894822 Delta-E= 0.000008946320 Rises=F Damp=F
DIIS: error= 1.01D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.949733598894822 IErMin= 1 ErrMin= 1.01D-04
ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 3.50D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.026 Goal= None Shift= 0.000
Gap= 0.026 Goal= None Shift= 0.000
RMSDP=4.94D-06 MaxDP=1.12D-04 DE= 8.95D-06 OVMax= 8.56D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.949733638108286 Delta-E= -0.000000039213 Rises=F Damp=F
DIIS: error= 2.20D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.949733638108286 IErMin= 2 ErrMin= 2.20D-06
ErrMax= 2.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 3.50D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.229D-01 0.102D+01
Coeff: -0.229D-01 0.102D+01
Gap= 0.026 Goal= None Shift= 0.000
Gap= 0.026 Goal= None Shift= 0.000
RMSDP=3.46D-07 MaxDP=4.39D-06 DE=-3.92D-08 OVMax= 5.65D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.949733638146700 Delta-E= -0.000000000038 Rises=F Damp=F
DIIS: error= 7.49D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.949733638146700 IErMin= 3 ErrMin= 7.49D-07
ErrMax= 7.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-11 BMatP= 2.73D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.374D-02 0.167D+00 0.837D+00
Coeff: -0.374D-02 0.167D+00 0.837D+00
Gap= 0.026 Goal= None Shift= 0.000
Gap= 0.026 Goal= None Shift= 0.000
RMSDP=3.72D-07 MaxDP=8.05D-06 DE=-3.84D-11 OVMax= 4.76D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.949733635431297 Delta-E= 0.000000002715 Rises=F Damp=F
DIIS: error= 1.50D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.949733638146700 IErMin= 3 ErrMin= 7.49D-07
ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-09 BMatP= 1.20D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.191D-02 0.849D-01 0.873D+00 0.437D-01
Coeff: -0.191D-02 0.849D-01 0.873D+00 0.437D-01
Gap= 0.026 Goal= None Shift= 0.000
Gap= 0.026 Goal= None Shift= 0.000
RMSDP=3.55D-07 MaxDP=7.23D-06 DE= 2.72D-09 OVMax= 4.56D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.949733638154711 Delta-E= -0.000000002723 Rises=F Damp=F
DIIS: error= 8.34D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.949733638154711 IErMin= 5 ErrMin= 8.34D-08
ErrMax= 8.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-13 BMatP= 1.20D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.909D-04-0.440D-02 0.871D-01 0.909D-02 0.908D+00
Coeff: 0.909D-04-0.440D-02 0.871D-01 0.909D-02 0.908D+00
Gap= 0.026 Goal= None Shift= 0.000
Gap= 0.026 Goal= None Shift= 0.000
RMSDP=4.36D-09 MaxDP=1.56D-07 DE=-2.72D-09 OVMax= 6.25D-07
SCF Done: E(UB-LYP) = -0.949733638155 A.U. after 7 cycles
NFock= 7 Conv=0.44D-08 -V/T= 2.1332
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.381324089806D-01 PE=-2.227362764229D+00 EE= 2.570218175804D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:05:58 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12357013D+02
**** Warning!!: The smallest alpha delta epsilon is 0.26295354D-01
**** Warning!!: The largest beta MO coefficient is 0.12357013D+02
**** Warning!!: The smallest beta delta epsilon is 0.26295354D-01
Leave Link 801 at Wed Jan 20 14:05:58 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 3.346313910217599
Root 2 : 10.094937406866910
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.346285452955717 Change is -0.000028457261882
Root 2 : 10.094828628013440 Change is -0.000108778853468
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.720 Y2= 0.720 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8784 3.5285 0.2893
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.2262 0.0512 0.2775
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.2398 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.4250 0.4250 0.2833
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 3.3463 eV 370.51 nm f=0.2893 <S**2>=0.000
1A -> 2A 0.92376
1B -> 2B 0.92375
1A <- 2A -0.59830
1B <- 2B -0.59830
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.826759905172
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.0948 eV 122.82 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70558
1B -> 3B -0.70558
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:06:00 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 49 5.574692
Leave Link 108 at Wed Jan 20 14:06:00 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 2.950000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 2.950000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 115.2439185 115.2439185
Leave Link 202 at Wed Jan 20 14:06:00 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1793821046 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:06:00 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.77D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:06:01 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:06:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:06:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.950597643730979
Leave Link 401 at Wed Jan 20 14:06:01 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071600.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.948157548867472
DIIS: error= 2.89D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.948157548867472 IErMin= 1 ErrMin= 2.89D-04
ErrMax= 2.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 2.09D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.89D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.423 Goal= None Shift= 0.000
Gap= 1.423 Goal= None Shift= 0.000
RMSDP=2.57D-05 MaxDP=5.39D-04 OVMax= 1.04D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.948158454254698 Delta-E= -0.000000905387 Rises=F Damp=F
DIIS: error= 5.72D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.948158454254698 IErMin= 2 ErrMin= 5.72D-05
ErrMax= 5.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-08 BMatP= 2.09D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.128D+00 0.872D+00
Coeff: 0.128D+00 0.872D+00
Gap= 0.025 Goal= None Shift= 0.000
Gap= 0.025 Goal= None Shift= 0.000
RMSDP=4.71D-06 MaxDP=1.11D-04 DE=-9.05D-07 OVMax= 2.09D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.948153131695270 Delta-E= 0.000005322559 Rises=F Damp=F
DIIS: error= 1.42D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.948153131695270 IErMin= 1 ErrMin= 1.42D-04
ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-07 BMatP= 6.29D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.025 Goal= None Shift= 0.000
Gap= 0.025 Goal= None Shift= 0.000
RMSDP=4.71D-06 MaxDP=1.11D-04 DE= 5.32D-06 OVMax= 1.19D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.948153187388727 Delta-E= -0.000000055693 Rises=F Damp=F
DIIS: error= 6.11D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.948153187388727 IErMin= 2 ErrMin= 6.11D-06
ErrMax= 6.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 6.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.196D-01 0.102D+01
Coeff: -0.196D-01 0.102D+01
Gap= 0.025 Goal= None Shift= 0.000
Gap= 0.025 Goal= None Shift= 0.000
RMSDP=3.78D-06 MaxDP=8.02D-05 DE=-5.57D-08 OVMax= 4.91D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.948153269361177 Delta-E= -0.000000081972 Rises=F Damp=F
DIIS: error= 3.94D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.948153269361177 IErMin= 2 ErrMin= 6.11D-06
ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-08 BMatP= 1.09D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.245D-01 0.122D+01-0.192D+00
Coeff: -0.245D-01 0.122D+01-0.192D+00
Gap= 0.025 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV.
Gap= 0.025 Goal= None Shift= 0.000
RMSDP=4.37D-06 MaxDP=9.36D-05 DE=-8.20D-08 OVMax= 5.94D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.948153183211395 Delta-E= 0.000000086150 Rises=F Damp=F
DIIS: error= 1.42D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.948153269361177 IErMin= 2 ErrMin= 6.11D-06
ErrMax= 1.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-09 BMatP= 1.09D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.230D-01 0.114D+01-0.183D+00 0.689D-01
Coeff: -0.230D-01 0.114D+01-0.183D+00 0.689D-01
Gap= 0.025 Goal= None Shift= 0.000
Gap= 0.025 Goal= None Shift= 0.000
RMSDP=5.69D-07 MaxDP=1.25D-05 DE= 8.61D-08 OVMax= 7.90D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.948153183771428 Delta-E= -0.000000000560 Rises=F Damp=F
DIIS: error= 1.17D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin=-0.948153269361177 IErMin= 2 ErrMin= 6.11D-06
ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 1.09D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.102D-02 0.511D-01-0.309D-01 0.451D+00 0.530D+00
Coeff: -0.102D-02 0.511D-01-0.309D-01 0.451D+00 0.530D+00
Gap= 0.025 Goal= None Shift= 0.000
Gap= 0.025 Goal= None Shift= 0.000
RMSDP=2.72D-07 MaxDP=7.29D-06 DE=-5.60D-10 OVMax= 4.37D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.948153185216529 Delta-E= -0.000000001445 Rises=F Damp=F
DIIS: error= 4.16D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 3 EnMin=-0.948153269361177 IErMin= 6 ErrMin= 4.16D-08
ErrMax= 4.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-14 BMatP= 1.09D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.111D-03-0.574D-02-0.208D-02 0.590D-01 0.700D-01 0.879D+00
Coeff: 0.111D-03-0.574D-02-0.208D-02 0.590D-01 0.700D-01 0.879D+00
Gap= 0.025 Goal= None Shift= 0.000
Gap= 0.025 Goal= None Shift= 0.000
RMSDP=2.87D-09 MaxDP=7.27D-08 DE=-1.45D-09 OVMax= 1.41D-07
SCF Done: E(UB-LYP) = -0.948153185217 A.U. after 8 cycles
NFock= 8 Conv=0.29D-08 -V/T= 2.1277
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.407642912592D-01 PE=-2.221910139028D+00 EE= 2.536105579451D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:06:03 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12367604D+02
**** Warning!!: The smallest alpha delta epsilon is 0.24576338D-01
**** Warning!!: The largest beta MO coefficient is 0.12367604D+02
**** Warning!!: The smallest beta delta epsilon is 0.24576338D-01
Leave Link 801 at Wed Jan 20 14:06:03 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 3.243526772672493
Root 2 : 10.038939389794420
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002541723944696
Excitation Energies [eV] at current iteration:
Root 1 : 3.243495462870660 Change is -0.000031309801833
Root 2 : 10.038417021809920 Change is -0.000522367984504
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.008609884840069
Excitation Energies [eV] at current iteration:
Root 1 : 3.243495462870635 Change is -0.000000000000025
Root 2 : 10.037043832023530 Change is -0.001373189786389
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003806902973476
Excitation Energies [eV] at current iteration:
Root 1 : 3.243495462870635 Change is 0.000000000000000
Root 2 : 10.036653337564350 Change is -0.000390494459178
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002083985844345
Excitation Energies [eV] at current iteration:
Root 1 : 3.243495462870635 Change is 0.000000000000000
Root 2 : 10.036484779844990 Change is -0.000168557719365
Iteration 6 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001138193390466
Excitation Energies [eV] at current iteration:
Root 1 : 3.243495462870635 Change is 0.000000000000000
Root 2 : 10.036412392030780 Change is -0.000072387814206
Iteration 7 Dimension 9 NMult 8 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.243495462870660 Change is 0.000000000000025
Root 2 : 10.036400502229460 Change is -0.000011889801323
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.762 Y2= 0.762 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8727 3.5070 0.2787
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.2183 0.0477 0.2665
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.2170 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.4088 0.4088 0.2725
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 3.2435 eV 382.25 nm f=0.2787 <S**2>=0.000
1A -> 2A 0.93509
1B -> 2B 0.93509
1A <- 2A -0.61541
1B <- 2B -0.61540
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.828956915027
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 10.0364 eV 123.53 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70520
1B -> 3B -0.70520
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:06:06 2021, MaxMem= 33554432 cpu: 1.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 50 5.669178
Leave Link 108 at Wed Jan 20 14:06:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.000000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.000000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 111.4344667 111.4344667
Leave Link 202 at Wed Jan 20 14:06:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1763924029 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:06:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:06:06 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:06:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:06:07 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479188 trying DSYEV.
Harris En=-0.949105548220661
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071546.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.946668600166715
DIIS: error= 2.71D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.946668600166715 IErMin= 1 ErrMin= 2.71D-04
ErrMax= 2.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 2.11D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.71D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.410 Goal= None Shift= 0.000
Gap= 1.410 Goal= None Shift= 0.000
RMSDP=2.47D-05 MaxDP=5.03D-04 OVMax= 9.82D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.946669429552780 Delta-E= -0.000000829386 Rises=F Damp=F
DIIS: error= 5.47D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.946669429552780 IErMin= 2 ErrMin= 5.47D-05
ErrMax= 5.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-08 BMatP= 2.11D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.116D+00 0.884D+00
Coeff: 0.116D+00 0.884D+00
Gap= 0.023 Goal= None Shift= 0.000
Gap= 0.023 Goal= None Shift= 0.000
RMSDP=4.54D-06 MaxDP=1.06D-04 DE=-8.29D-07 OVMax= 2.03D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.946668587187187 Delta-E= 0.000000842366 Rises=F Damp=F
DIIS: error= 1.74D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.946668587187187 IErMin= 1 ErrMin= 1.74D-04
ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-06 BMatP= 1.00D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.023 Goal= None Shift= 0.000
Gap= 0.023 Goal= None Shift= 0.000
RMSDP=4.54D-06 MaxDP=1.06D-04 DE= 8.42D-07 OVMax= 9.25D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.946668655451735 Delta-E= -0.000000068265 Rises=F Damp=F
DIIS: error= 3.52D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.946668655451735 IErMin= 2 ErrMin= 3.52D-06
ErrMax= 3.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-10 BMatP= 1.00D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.189D-01 0.102D+01
Coeff: -0.189D-01 0.102D+01
Gap= 0.023 Goal= None Shift= 0.000
Gap= 0.023 Goal= None Shift= 0.000
RMSDP=2.77D-07 MaxDP=3.19D-06 DE=-6.83D-08 OVMax= 3.13D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.946668655486973 Delta-E= -0.000000000035 Rises=F Damp=F
DIIS: error= 1.26D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.946668655486973 IErMin= 3 ErrMin= 1.26D-07
ErrMax= 1.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-13 BMatP= 4.12D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.413D-03 0.222D-01 0.978D+00
Coeff: -0.413D-03 0.222D-01 0.978D+00
Gap= 0.023 Goal= None Shift= 0.000
Gap= 0.023 Goal= None Shift= 0.000
RMSDP=2.17D-08 MaxDP=7.69D-07 DE=-3.52D-11 OVMax= 3.32D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.946668655485909 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 6.01D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.946668655486973 IErMin= 3 ErrMin= 1.26D-07
ErrMax= 6.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-12 BMatP= 4.45D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.347D-03 0.187D-01 0.872D+00 0.109D+00
Coeff: -0.347D-03 0.187D-01 0.872D+00 0.109D+00
Gap= 0.023 Goal= None Shift= 0.000
Gap= 0.023 Goal= None Shift= 0.000
RMSDP=3.56D-08 MaxDP=9.03D-07 DE= 1.06D-12 OVMax= 5.68D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.946668655478376 Delta-E= 0.000000000008 Rises=F Damp=F
DIIS: error= 1.22D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin=-0.946668655486973 IErMin= 3 ErrMin= 1.26D-07
ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-11 BMatP= 4.45D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.193D-03 0.103D-01 0.594D+00 0.282D+00 0.114D+00
Coeff: -0.193D-03 0.103D-01 0.594D+00 0.282D+00 0.114D+00
Gap= 0.023 Goal= None Shift= 0.000
Gap= 0.023 Goal= None Shift= 0.000
RMSDP=3.97D-08 MaxDP=1.10D-06 DE= 7.53D-12 OVMax= 6.95D-06
Cycle 8 Pass 1 IDiag 1:
E=-0.946668655502953 Delta-E= -0.000000000025 Rises=F Damp=F
DIIS: error= 6.71D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.946668655502953 IErMin= 3 ErrMin= 1.26D-07
ErrMax= 6.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-12 BMatP= 4.45D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.104D-03-0.574D-02 0.149D+00 0.843D+00 0.453D+00-0.439D+00
Coeff: 0.104D-03-0.574D-02 0.149D+00 0.843D+00 0.453D+00-0.439D+00
Gap= 0.023 Goal= None Shift= 0.000
Gap= 0.023 Goal= None Shift= 0.000
RMSDP=6.17D-08 MaxDP=1.34D-06 DE=-2.46D-11 OVMax= 8.38D-06
Cycle 9 Pass 1 IDiag 1:
E=-0.946668655487230 Delta-E= 0.000000000016 Rises=F Damp=F
DIIS: error= 1.14D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 6 EnMin=-0.946668655502953 IErMin= 7 ErrMin= 1.14D-09
ErrMax= 1.14D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.82D-17 BMatP= 4.45D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.631D-05-0.330D-03-0.289D-03 0.337D-01 0.186D-01-0.194D-01
Coeff-Com: 0.968D+00
Coeff: 0.631D-05-0.330D-03-0.289D-03 0.337D-01 0.186D-01-0.194D-01
Coeff: 0.968D+00
Gap= 0.023 Goal= None Shift= 0.000
Gap= 0.023 Goal= None Shift= 0.000
RMSDP=1.76D-10 MaxDP=4.66D-09 DE= 1.57D-11 OVMax= 1.62D-08
SCF Done: E(UB-LYP) = -0.946668655487 A.U. after 9 cycles
NFock= 9 Conv=0.18D-09 -V/T= 2.1225
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.433549776530D-01 PE=-2.216730332163D+00 EE= 2.503142961589D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:06:09 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12376686D+02
**** Warning!!: The smallest alpha delta epsilon is 0.22969512D-01
**** Warning!!: The largest beta MO coefficient is 0.12376686D+02
**** Warning!!: The smallest beta delta epsilon is 0.22969512D-01
Leave Link 801 at Wed Jan 20 14:06:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 3.143655000042135
Root 2 : 9.980669197521362
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.143628468952820 Change is -0.000026531089315
Root 2 : 9.980590433588922 Change is -0.000078763932440
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.805 Y2= 0.805 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8666 3.4842 0.2683
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.2106 0.0443 0.2559
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.1937 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.3930 0.3930 0.2620
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 3.1436 eV 394.40 nm f=0.2683 <S**2>=0.000
1A -> 2A 0.94670
1B -> 2B 0.94670
1A <- 2A -0.63268
1B <- 2B -0.63268
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.831142429953
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.9806 eV 124.23 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70606
1B -> 3B -0.70606
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:06:10 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 51 5.763665
Leave Link 108 at Wed Jan 20 14:06:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.050000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.050000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 107.8108251 107.8108251
Leave Link 202 at Wed Jan 20 14:06:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1735007241 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:06:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:06:11 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:06:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:06:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.947702967776216
Leave Link 401 at Wed Jan 20 14:06:11 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071546.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.945270625050029
DIIS: error= 2.51D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.945270625050029 IErMin= 1 ErrMin= 2.51D-04
ErrMax= 2.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.21D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.51D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.399 Goal= None Shift= 0.000
Gap= 1.399 Goal= None Shift= 0.000
RMSDP=2.29D-05 MaxDP=4.65D-04 OVMax= 9.29D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.945271385564472 Delta-E= -0.000000760514 Rises=F Damp=F
DIIS: error= 5.23D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.945271385564472 IErMin= 2 ErrMin= 5.23D-05
ErrMax= 5.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-08 BMatP= 2.21D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.101D+00 0.899D+00
Coeff: 0.101D+00 0.899D+00
Gap= 0.021 Goal= None Shift= 0.000
Gap= 0.021 Goal= None Shift= 0.000
RMSDP=4.39D-06 MaxDP=1.03D-04 DE=-7.61D-07 OVMax= 1.97D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.945274482293196 Delta-E= -0.000003096729 Rises=F Damp=F
DIIS: error= 1.84D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.945274482293196 IErMin= 1 ErrMin= 1.84D-04
ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 1.33D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.84D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.021 Goal= None Shift= 0.000
Gap= 0.021 Goal= None Shift= 0.000
RMSDP=4.39D-06 MaxDP=1.03D-04 DE=-3.10D-06 OVMax= 9.31D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.945274557474479 Delta-E= -0.000000075181 Rises=F Damp=F
DIIS: error= 3.90D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.945274557474479 IErMin= 2 ErrMin= 3.90D-06
ErrMax= 3.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-10 BMatP= 1.33D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.182D-01 0.102D+01
Coeff: -0.182D-01 0.102D+01
Gap= 0.021 Goal= None Shift= 0.000
Gap= 0.021 Goal= None Shift= 0.000
RMSDP=2.23D-07 MaxDP=2.17D-06 DE=-7.52D-08 OVMax= 3.47D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.945274557512948 Delta-E= -0.000000000038 Rises=F Damp=F
DIIS: error= 1.44D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.945274557512948 IErMin= 3 ErrMin= 1.44D-07
ErrMax= 1.44D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.49D-13 BMatP= 4.83D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.524D-03 0.288D-01 0.972D+00
Coeff: -0.524D-03 0.288D-01 0.972D+00
Gap= 0.021 Goal= None Shift= 0.000
Gap= 0.021 Goal= None Shift= 0.000
RMSDP=1.42D-08 MaxDP=4.40D-07 DE=-3.85D-11 OVMax= 1.15D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.945274557512537 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.64D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.945274557512948 IErMin= 3 ErrMin= 1.44D-07
ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-12 BMatP= 5.49D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.292D-03 0.159D-01 0.664D+00 0.321D+00
Coeff: -0.292D-03 0.159D-01 0.664D+00 0.321D+00
Gap= 0.021 Goal= None Shift= 0.000
Gap= 0.021 Goal= None Shift= 0.000
RMSDP=5.88D-08 MaxDP=1.28D-06 DE= 4.11D-13 OVMax= 7.89D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.945274557451638 Delta-E= 0.000000000061 Rises=F Damp=F
DIIS: error= 2.30D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 3 EnMin=-0.945274557512948 IErMin= 3 ErrMin= 1.44D-07
ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-11 BMatP= 5.49D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.998D-04-0.575D-02 0.122D+00 0.796D+00 0.879D-01
Coeff: 0.998D-04-0.575D-02 0.122D+00 0.796D+00 0.879D-01
Gap= 0.021 Goal= None Shift= 0.000
Gap= 0.021 Goal= None Shift= 0.000
RMSDP=5.32D-08 MaxDP=1.25D-06 DE= 6.09D-11 OVMax= 7.63D-06
Cycle 8 Pass 1 IDiag 1:
E=-0.945274557513827 Delta-E= -0.000000000062 Rises=F Damp=F
DIIS: error= 9.78D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.945274557513827 IErMin= 6 ErrMin= 9.78D-08
ErrMax= 9.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-13 BMatP= 5.49D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.118D-03-0.680D-02 0.134D+00 0.915D+00 0.101D+00-0.144D+00
Coeff: 0.118D-03-0.680D-02 0.134D+00 0.915D+00 0.101D+00-0.144D+00
Gap= 0.021 Goal= None Shift= 0.000
Gap= 0.021 Goal= None Shift= 0.000
RMSDP=9.44D-09 MaxDP=1.92D-07 DE=-6.22D-11 OVMax= 1.22D-06
SCF Done: E(UB-LYP) = -0.945274557514 A.U. after 8 cycles
NFock= 8 Conv=0.94D-08 -V/T= 2.1175
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.458987259852D-01 PE=-2.211802277141D+00 EE= 2.471282695137D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:06:13 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12383815D+02
**** Warning!!: The smallest alpha delta epsilon is 0.21467442D-01
**** Warning!!: The largest beta MO coefficient is 0.12383815D+02
**** Warning!!: The smallest beta delta epsilon is 0.21467442D-01
Leave Link 801 at Wed Jan 20 14:06:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 3.046643948320489
Root 2 : 9.927360440509087
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001495137608062
Excitation Energies [eV] at current iteration:
Root 1 : 3.046619514830646 Change is -0.000024433489843
Root 2 : 9.927064272155478 Change is -0.000296168353608
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.005688424286118
Excitation Energies [eV] at current iteration:
Root 1 : 3.046619514830646 Change is 0.000000000000000
Root 2 : 9.926256880568385 Change is -0.000807391587093
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002043804029868
Excitation Energies [eV] at current iteration:
Root 1 : 3.046619514830646 Change is 0.000000000000000
Root 2 : 9.926070116894053 Change is -0.000186763674332
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002687823126561
Excitation Energies [eV] at current iteration:
Root 1 : 3.046619514830646 Change is 0.000000000000000
Root 2 : 9.925899753520962 Change is -0.000170363373090
Iteration 6 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001002820240543
Excitation Energies [eV] at current iteration:
Root 1 : 3.046619514830619 Change is -0.000000000000027
Root 2 : 9.925849519197095 Change is -0.000050234323867
Iteration 7 Dimension 9 NMult 8 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.046619514830592 Change is -0.000000000000027
Root 2 : 9.925842215642819 Change is -0.000007303554277
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.850 Y2= 0.850 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8602 3.4602 0.2583
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.2030 0.0412 0.2454
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.1702 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.3777 0.3777 0.2518
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 3.0466 eV 406.96 nm f=0.2583 <S**2>=0.000
1A -> 2A 0.95860
1B -> 2B 0.95859
1A <- 2A -0.65014
1B <- 2B -0.65014
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.833313345602
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.9258 eV 124.91 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70591
1B -> 3B -0.70591
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:06:15 2021, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 52 5.858151
Leave Link 108 at Wed Jan 20 14:06:15 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.100000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.100000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 104.3611031 104.3611031
Leave Link 202 at Wed Jan 20 14:06:15 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1707023254 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:06:15 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:06:16 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:06:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:06:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.946383458381499
Leave Link 401 at Wed Jan 20 14:06:16 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071519.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.943959480934939
DIIS: error= 2.30D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.943959480934939 IErMin= 1 ErrMin= 2.30D-04
ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-06 BMatP= 2.22D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.389 Goal= None Shift= 0.000
Gap= 1.389 Goal= None Shift= 0.000
RMSDP=1.97D-05 MaxDP=4.26D-04 OVMax= 8.76D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.943960171295677 Delta-E= -0.000000690361 Rises=F Damp=F
DIIS: error= 4.97D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.943960171295677 IErMin= 2 ErrMin= 4.97D-05
ErrMax= 4.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-08 BMatP= 2.22D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.893D-01 0.911D+00
Coeff: 0.893D-01 0.911D+00
Gap= 0.020 Goal= None Shift= 0.000
Gap= 0.020 Goal= None Shift= 0.000
RMSDP=4.21D-06 MaxDP=1.01D-04 DE=-6.90D-07 OVMax= 1.90D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.943965611444251 Delta-E= -0.000005440149 Rises=F Damp=F
DIIS: error= 2.09D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.943965611444251 IErMin= 1 ErrMin= 2.09D-04
ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-06 BMatP= 1.43D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.020 Goal= None Shift= 0.000
Gap= 0.020 Goal= None Shift= 0.000
RMSDP=4.21D-06 MaxDP=1.01D-04 DE=-5.44D-06 OVMax= 1.26D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.943965682752356 Delta-E= -0.000000071308 Rises=F Damp=F
DIIS: error= 1.05D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.943965682752356 IErMin= 2 ErrMin= 1.05D-05
ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-09 BMatP= 1.43D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.176D-01 0.102D+01
Coeff: -0.176D-01 0.102D+01
Gap= 0.020 Goal= None Shift= 0.000
Gap= 0.020 Goal= None Shift= 0.000
RMSDP=5.79D-06 MaxDP=1.68D-04 DE=-7.13D-08 OVMax= 1.05D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.943965430921057 Delta-E= 0.000000251831 Rises=F Damp=F
DIIS: error= 2.11D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.943965682752356 IErMin= 2 ErrMin= 1.05D-05
ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-07 BMatP= 1.63D-09
IDIUse=3 WtCom= 4.08D-01 WtEn= 5.92D-01
Coeff-Com: -0.174D-01 0.996D+00 0.218D-01
Coeff-En: 0.000D+00 0.961D+00 0.395D-01
Coeff: -0.709D-02 0.975D+00 0.323D-01
Gap= 0.020 Goal= None Shift= 0.000
Gap= 0.020 Goal= None Shift= 0.000
RMSDP=4.42D-06 MaxDP=1.08D-04 DE= 2.52D-07 OVMax= 6.74D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.943965816753719 Delta-E= -0.000000385833 Rises=F Damp=F
DIIS: error= 6.43D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.943965816753719 IErMin= 2 ErrMin= 1.05D-05
ErrMax= 6.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 1.63D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.205D-01 0.114D+01 0.212D-01-0.142D+00
Coeff: -0.205D-01 0.114D+01 0.212D-01-0.142D+00
Gap= 0.020 Goal= None Shift= 0.000
Gap= 0.020 Goal= None Shift= 0.000
RMSDP=5.62D-06 MaxDP=1.20D-04 DE=-3.86D-07 OVMax= 7.66D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.943965681432174 Delta-E= 0.000000135322 Rises=F Damp=F
DIIS: error= 8.97D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin=-0.943965816753719 IErMin= 5 ErrMin= 8.97D-07
ErrMax= 8.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 1.63D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.788D-03 0.419D-01 0.447D-03-0.196D-01 0.978D+00
Coeff: -0.788D-03 0.419D-01 0.447D-03-0.196D-01 0.978D+00
Gap= 0.020 Goal= None Shift= 0.000
Gap= 0.020 Goal= None Shift= 0.000
RMSDP=8.73D-08 MaxDP=2.29D-06 DE= 1.35D-07 OVMax= 1.14D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.943965681402652 Delta-E= 0.000000000030 Rises=F Damp=F
DIIS: error= 4.84D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 4 EnMin=-0.943965816753719 IErMin= 6 ErrMin= 4.84D-08
ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-14 BMatP= 1.28D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.170D-03-0.979D-02-0.233D-03-0.597D-03 0.124D+00 0.886D+00
Coeff: 0.170D-03-0.979D-02-0.233D-03-0.597D-03 0.124D+00 0.886D+00
Gap= 0.020 Goal= None Shift= 0.000
Gap= 0.020 Goal= None Shift= 0.000
RMSDP=3.43D-09 MaxDP=8.82D-08 DE= 2.95D-11 OVMax= 1.69D-07
SCF Done: E(UB-LYP) = -0.943965681403 A.U. after 8 cycles
NFock= 8 Conv=0.34D-08 -V/T= 2.1127
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.483907199466D-01 PE=-2.207106706841D+00 EE= 2.440479801401D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:06:18 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12388763D+02
**** Warning!!: The smallest alpha delta epsilon is 0.20063189D-01
**** Warning!!: The largest beta MO coefficient is 0.12388763D+02
**** Warning!!: The smallest beta delta epsilon is 0.20063189D-01
Leave Link 801 at Wed Jan 20 14:06:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.952415796439718
Root 2 : 9.874026206950392
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.952392171861421 Change is -0.000023624578297
Root 2 : 9.873977143348291 Change is -0.000049063602101
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.896 Y2= 0.896 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8534 3.4351 0.2485
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1957 0.0383 0.2353
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.1464 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.3627 0.3627 0.2418
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 2.9524 eV 419.94 nm f=0.2485 <S**2>=0.000
1A -> 2A 0.97077
1B -> 2B 0.97077
1A <- 2A -0.66778
1B <- 2B -0.66778
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.835467260778
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.8740 eV 125.57 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70647
1B -> 3B -0.70647
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:06:19 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 53 5.952637
Leave Link 108 at Wed Jan 20 14:06:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.150000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.150000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 101.0743462 101.0743462
Leave Link 202 at Wed Jan 20 14:06:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1679927646 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:06:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:06:19 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:06:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:06:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.945141908081553
Leave Link 401 at Wed Jan 20 14:06:20 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071519.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.942730713448538
DIIS: error= 2.09D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.942730713448538 IErMin= 1 ErrMin= 2.09D-04
ErrMax= 2.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 2.07D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.381 Goal= None Shift= 0.000
Gap= 1.381 Goal= None Shift= 0.000
RMSDP=1.69D-05 MaxDP=3.85D-04 OVMax= 8.24D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.942731335174807 Delta-E= -0.000000621726 Rises=F Damp=F
DIIS: error= 4.71D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.942731335174807 IErMin= 2 ErrMin= 4.71D-05
ErrMax= 4.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-08 BMatP= 2.07D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.834D-01 0.917D+00
Coeff: 0.834D-01 0.917D+00
Gap= 0.019 Goal= None Shift= 0.000
Gap= 0.019 Goal= None Shift= 0.000
RMSDP=3.99D-06 MaxDP=9.53D-05 DE=-6.22D-07 OVMax= 1.81D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.942737045899776 Delta-E= -0.000005710725 Rises=F Damp=F
DIIS: error= 2.11D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.942737045899776 IErMin= 1 ErrMin= 2.11D-04
ErrMax= 2.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-06 BMatP= 1.26D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.019 Goal= None Shift= 0.000
Gap= 0.019 Goal= None Shift= 0.000
RMSDP=3.99D-06 MaxDP=9.53D-05 DE=-5.71D-06 OVMax= 1.00D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.942737106180538 Delta-E= -0.000000060281 Rises=F Damp=F
DIIS: error= 3.31D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.942737106180538 IErMin= 2 ErrMin= 3.31D-06
ErrMax= 3.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-10 BMatP= 1.26D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.195D-01 0.102D+01
Coeff: -0.195D-01 0.102D+01
Gap= 0.019 Goal= None Shift= 0.000
Gap= 0.019 Goal= None Shift= 0.000
RMSDP=9.17D-07 MaxDP=2.09D-05 DE=-6.03D-08 OVMax= 1.16D-04
Cycle 5 Pass 1 IDiag 1:
E=-0.942737089057173 Delta-E= 0.000000017123 Rises=F Damp=F
DIIS: error= 3.80D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.942737106180538 IErMin= 2 ErrMin= 3.31D-06
ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 6.31D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.189D-01 0.986D+00 0.330D-01
Coeff: -0.189D-01 0.986D+00 0.330D-01
Gap= 0.019 Goal= None Shift= 0.000
Gap= 0.019 Goal= None Shift= 0.000
RMSDP=1.05D-06 MaxDP=2.16D-05 DE= 1.71D-08 OVMax= 1.34D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.942737105627642 Delta-E= -0.000000016570 Rises=F Damp=F
DIIS: error= 7.34D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.942737106180538 IErMin= 2 ErrMin= 3.31D-06
ErrMax= 7.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-10 BMatP= 6.31D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.594D-03 0.263D-01 0.158D+00 0.817D+00
Coeff: -0.594D-03 0.263D-01 0.158D+00 0.817D+00
Gap= 0.019 Goal= None Shift= 0.000
Gap= 0.019 Goal= None Shift= 0.000
RMSDP=1.74D-07 MaxDP=4.81D-06 DE=-1.66D-08 OVMax= 2.61D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.942737106269767 Delta-E= -0.000000000642 Rises=F Damp=F
DIIS: error= 3.45D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.942737106269767 IErMin= 5 ErrMin= 3.45D-07
ErrMax= 3.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-12 BMatP= 6.31D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.239D-03 0.974D-02 0.907D-01 0.471D+00 0.429D+00
Coeff: -0.239D-03 0.974D-02 0.907D-01 0.471D+00 0.429D+00
Gap= 0.019 Goal= None Shift= 0.000
Gap= 0.019 Goal= None Shift= 0.000
RMSDP=1.18D-07 MaxDP=2.44D-06 DE=-6.42D-10 OVMax= 1.52D-05
Cycle 8 Pass 1 IDiag 1:
E=-0.942737106370374 Delta-E= -0.000000000101 Rises=F Damp=F
DIIS: error= 1.35D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.942737106370374 IErMin= 5 ErrMin= 3.45D-07
ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-11 BMatP= 2.52D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.180D-03-0.103D-01 0.250D-01 0.132D+00 0.115D+01-0.295D+00
Coeff: 0.180D-03-0.103D-01 0.250D-01 0.132D+00 0.115D+01-0.295D+00
Gap= 0.019 Goal= None Shift= 0.000
Gap= 0.019 Goal= None Shift= 0.000
RMSDP=1.58D-07 MaxDP=3.24D-06 DE=-1.01D-10 OVMax= 2.03D-05
Cycle 9 Pass 1 IDiag 1:
E=-0.942737106262966 Delta-E= 0.000000000107 Rises=F Damp=F
DIIS: error= 6.37D-10 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 6 EnMin=-0.942737106370374 IErMin= 7 ErrMin= 6.37D-10
ErrMax= 6.37D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-17 BMatP= 2.52D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.548D-05 0.338D-03-0.111D-02-0.586D-02-0.403D-01 0.997D-02
Coeff-Com: 0.104D+01
Coeff: -0.548D-05 0.338D-03-0.111D-02-0.586D-02-0.403D-01 0.997D-02
Coeff: 0.104D+01
Gap= 0.019 Goal= None Shift= 0.000
Gap= 0.019 Goal= None Shift= 0.000
RMSDP=8.26D-11 MaxDP=1.81D-09 DE= 1.07D-10 OVMax= 8.46D-09
SCF Done: E(UB-LYP) = -0.942737106263 A.U. after 9 cycles
NFock= 9 Conv=0.83D-10 -V/T= 2.1080
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.508269994753D-01 PE=-2.202626105125D+00 EE= 2.410692347549D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:06:22 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12391495D+02
**** Warning!!: The smallest alpha delta epsilon is 0.18750302D-01
**** Warning!!: The largest beta MO coefficient is 0.12391495D+02
**** Warning!!: The smallest beta delta epsilon is 0.18750302D-01
Leave Link 801 at Wed Jan 20 14:06:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.860895057202933
Root 2 : 9.824957628668958
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.860871606689223 Change is -0.000023450513710
Root 2 : 9.824805938463266 Change is -0.000151690205691
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.944 Y2= 0.944 X2-Y2-1=-1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8463 3.4088 0.2389
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1886 0.0356 0.2254
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.1224 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.3481 0.3481 0.2321
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 2.8609 eV 433.38 nm f=0.2389 <S**2>=0.000
1A -> 2A 0.98324
1B -> 2B 0.98324
1A <- 2A -0.68561
1B <- 2B -0.68561
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.837602004669
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.8248 eV 126.20 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70682
1B -> 3B -0.70682
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:06:23 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 54 6.047124
Leave Link 108 at Wed Jan 20 14:06:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.200000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.200000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 97.9404493 97.9404493
Leave Link 202 at Wed Jan 20 14:06:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1653678777 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:06:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:06:23 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:06:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:06:23 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.943975536123367
Leave Link 401 at Wed Jan 20 14:06:24 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071465.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.941579502714268
DIIS: error= 1.91D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.941579502714268 IErMin= 1 ErrMin= 1.91D-04
ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 1.87D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.91D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.373 Goal= None Shift= 0.000
Gap= 1.373 Goal= None Shift= 0.000
RMSDP=1.90D-05 MaxDP=3.45D-04 OVMax= 7.76D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.941580070538863 Delta-E= -0.000000567825 Rises=F Damp=F
DIIS: error= 4.45D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.941580070538863 IErMin= 2 ErrMin= 4.45D-05
ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-08 BMatP= 1.87D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.801D-01 0.920D+00
Coeff: 0.801D-01 0.920D+00
Gap= 0.018 Goal= None Shift= 0.000
Gap= 0.018 Goal= None Shift= 0.000
RMSDP=3.76D-06 MaxDP=9.03D-05 DE=-5.68D-07 OVMax= 1.71D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.941584127418074 Delta-E= -0.000004056879 Rises=F Damp=F
DIIS: error= 1.85D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.941584127418074 IErMin= 1 ErrMin= 1.85D-04
ErrMax= 1.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.89D-07 BMatP= 9.89D-07
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.85D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.018 Goal= None Shift= 0.000
Gap= 0.018 Goal= None Shift= 0.000
RMSDP=3.76D-06 MaxDP=9.03D-05 DE=-4.06D-06 OVMax= 1.24D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.941584190315434 Delta-E= -0.000000062897 Rises=F Damp=F
DIIS: error= 3.12D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.941584190315434 IErMin= 2 ErrMin= 3.12D-06
ErrMax= 3.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-10 BMatP= 9.89D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.214D-01 0.102D+01
Coeff: -0.214D-01 0.102D+01
Gap= 0.018 Goal= None Shift= 0.000
Gap= 0.018 Goal= None Shift= 0.000
RMSDP=1.73D-07 MaxDP=3.87D-06 DE=-6.29D-08 OVMax= 8.19D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.941584190410356 Delta-E= -0.000000000095 Rises=F Damp=F
DIIS: error= 9.60D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.941584190410356 IErMin= 3 ErrMin= 9.60D-07
ErrMax= 9.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 7.51D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.179D-02 0.736D-01 0.928D+00
Coeff: -0.179D-02 0.736D-01 0.928D+00
Gap= 0.018 Goal= None Shift= 0.000
Gap= 0.018 Goal= None Shift= 0.000
RMSDP=7.97D-07 MaxDP=1.73D-05 DE=-9.49D-11 OVMax= 1.02D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.941584177000136 Delta-E= 0.000000013410 Rises=F Damp=F
DIIS: error= 3.36D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.941584190410356 IErMin= 3 ErrMin= 9.60D-07
ErrMax= 3.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 2.07D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.742D-03 0.231D-01 0.950D+00 0.273D-01
Coeff: -0.742D-03 0.231D-01 0.950D+00 0.273D-01
Gap= 0.018 Goal= None Shift= 0.000
Gap= 0.018 Goal= None Shift= 0.000
RMSDP=7.79D-07 MaxDP=1.62D-05 DE= 1.34D-08 OVMax= 9.98D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.941584190422921 Delta-E= -0.000000013423 Rises=F Damp=F
DIIS: error= 2.34D-07 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.941584190422921 IErMin= 5 ErrMin= 2.34D-07
ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-12 BMatP= 2.07D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.119D-03-0.751D-02 0.135D+00 0.971D-02 0.863D+00
Coeff: 0.119D-03-0.751D-02 0.135D+00 0.971D-02 0.863D+00
Gap= 0.018 Goal= None Shift= 0.000
Gap= 0.018 Goal= None Shift= 0.000
RMSDP=9.23D-09 MaxDP=3.50D-07 DE=-1.34D-08 OVMax= 1.28D-06
SCF Done: E(UB-LYP) = -0.941584190423 A.U. after 7 cycles
NFock= 7 Conv=0.92D-08 -V/T= 2.1036
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.532042772409D-01 PE=-2.198344295114D+00 EE= 2.381879497656D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:06:25 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12392131D+02
**** Warning!!: The smallest alpha delta epsilon is 0.17522797D-01
**** Warning!!: The largest beta MO coefficient is 0.12392131D+02
**** Warning!!: The smallest beta delta epsilon is 0.17522797D-01
Leave Link 801 at Wed Jan 20 14:06:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.772007035592944
Root 2 : 9.778510020765198
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001254574067720
Excitation Energies [eV] at current iteration:
Root 1 : 2.771982999902233 Change is -0.000024035690711
Root 2 : 9.778233846756967 Change is -0.000276174008230
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.003730159718713
Excitation Energies [eV] at current iteration:
Root 1 : 2.771982999902263 Change is 0.000000000000029
Root 2 : 9.777651789445187 Change is -0.000582057311781
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001476971409431
Excitation Energies [eV] at current iteration:
Root 1 : 2.771982999902263 Change is 0.000000000000000
Root 2 : 9.777504752682352 Change is -0.000147036762834
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002871182419195
Excitation Energies [eV] at current iteration:
Root 1 : 2.771982999902233 Change is -0.000000000000029
Root 2 : 9.777349808088106 Change is -0.000154944594246
Iteration 6 Dimension 8 NMult 7 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.771982999902263 Change is 0.000000000000029
Root 2 : 9.777316708834208 Change is -0.000033099253898
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.994 Y2= 0.994 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8389 3.3814 0.2296
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1816 0.0330 0.2158
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.0981 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.3339 0.3339 0.2226
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 2.7720 eV 447.28 nm f=0.2296 <S**2>=0.000
1A -> 2A 0.99600
1B -> 2B 0.99600
1A <- 2A -0.70364
1B <- 2B -0.70364
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.839715685164
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.7773 eV 126.81 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70665
1B -> 3B -0.70665
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 55 6.141610
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.250000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.250000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 94.9500782 94.9500782
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1628237565 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
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(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= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:06:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:06:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.942881469099288
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071465.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.940500768136240
DIIS: error= 1.75D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.940500768136240 IErMin= 1 ErrMin= 1.75D-04
ErrMax= 1.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.79D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.75D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.366 Goal= None Shift= 0.000
Gap= 1.366 Goal= None Shift= 0.000
RMSDP=2.59D-05 MaxDP=3.22D-04 OVMax= 7.35D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.940501306219078 Delta-E= -0.000000538083 Rises=F Damp=F
DIIS: error= 4.20D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.940501306219078 IErMin= 2 ErrMin= 4.20D-05
ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-08 BMatP= 1.79D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.727D-01 0.927D+00
Coeff: 0.727D-01 0.927D+00
Gap= 0.016 Goal= None Shift= 0.000
Gap= 0.016 Goal= None Shift= 0.000
RMSDP=3.57D-06 MaxDP=9.31D-05 DE=-5.38D-07 OVMax= 1.69D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.940502464264126 Delta-E= -0.000001158045 Rises=F Damp=F
DIIS: error= 1.37D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.940502464264126 IErMin= 1 ErrMin= 1.37D-04
ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-07 BMatP= 8.64D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.016 Goal= None Shift= 0.000
Gap= 0.016 Goal= None Shift= 0.000
RMSDP=3.57D-06 MaxDP=9.31D-05 DE=-1.16D-06 OVMax= 4.34D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.940502605265068 Delta-E= -0.000000141001 Rises=F Damp=F
DIIS: error= 3.12D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.940502605265068 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 3.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-08 BMatP= 8.64D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.776D-03 0.100D+01
Coeff: -0.776D-03 0.100D+01
Gap= 0.016 Goal= None Shift= 0.000
Gap= 0.016 Goal= None Shift= 0.000
RMSDP=2.82D-05 MaxDP=5.92D-04 DE=-1.41D-07 OVMax= 3.69D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.940506933844076 Delta-E= -0.000004328579 Rises=F Damp=F
DIIS: error= 3.00D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.940506933844076 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 2.07D-08
IDIUse=3 WtCom= 3.66D-01 WtEn= 6.34D-01
Coeff-Com: -0.242D-01 0.115D+01-0.126D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.887D-02 0.421D+00 0.588D+00
Gap= 0.016 Goal= None Shift= 0.000
Gap= 0.016 Goal= None Shift= 0.000
RMSDP=1.50D-04 MaxDP=3.33D-03 DE=-4.33D-06 OVMax= 2.09D-02
Cycle 6 Pass 1 IDiag 1:
E=-0.940641589723097 Delta-E= -0.000134655879 Rises=F Damp=F
DIIS: error= 2.13D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.940641589723097 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-05 BMatP= 2.07D-08
IDIUse=3 WtCom= 1.78D-01 WtEn= 8.22D-01
Coeff-Com: -0.239D-01 0.112D+01-0.921D-01-0.558D-02
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.426D-02 0.200D+00-0.164D-01 0.821D+00
Gap= 0.017 Goal= None Shift= 0.000
Gap= 0.017 Goal= None Shift= 0.000
RMSDP=1.16D-03 MaxDP=3.00D-02 DE=-1.35D-04 OVMax= 1.90D-01
Cycle 7 Pass 1 IDiag 1:
E=-0.944186682239950 Delta-E= -0.003545092517 Rises=F Damp=F
DIIS: error= 2.56D-02 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.944186682239950 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 2.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-03 BMatP= 2.07D-08
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Gap= 0.040 Goal= None Shift= 0.000
Gap= 0.009 Goal= None Shift= 0.000
RMSDP=4.40D-03 MaxDP=1.01D-01 DE=-3.55D-03 OVMax= 5.64D-01
Cycle 8 Pass 1 IDiag 1:
E=-0.698889790239883 Delta-E= 0.245296892000 Rises=F Damp=F
DIIS: error= 1.07D-01 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.944186682239950 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 1.07D-01 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-01 BMatP= 2.07D-08
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.950D+00 0.497D-01
Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.950D+00 0.497D-01
Gap= 0.081 Goal= None Shift= 0.000
Gap= 0.003 Goal= None Shift= 0.000
RMSDP=3.62D-03 MaxDP=1.13D-01 DE= 2.45D-01 OVMax= 6.53D-01
Cycle 9 Pass 1 IDiag 1:
E=-0.967360787859489 Delta-E= -0.268470997620 Rises=F Damp=F
DIIS: error= 4.11D-02 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin=-0.967360787859489 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 4.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-02 BMatP= 2.07D-08
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff: 0.100D+01
Gap= 0.031 Goal= None Shift= 0.000
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=2.94D-03 MaxDP=1.01D-01 DE=-2.68D-01 OVMax= 4.07D-01
Cycle 10 Pass 1 IDiag 1:
E=-0.980317915942592 Delta-E= -0.012957128083 Rises=F Damp=F
DIIS: error= 2.49D-02 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin=-0.980317915942592 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 2.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-02 BMatP= 2.07D-08
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.220D+00 0.780D+00
Coeff: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff: 0.220D+00 0.780D+00
Gap= 0.144 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV.
RMSDP=2.18D-03 MaxDP=8.30D-02 DE=-1.30D-02 OVMax= 2.65D-01
Cycle 11 Pass 1 IDiag 1:
E=-0.996039358404466 Delta-E= -0.015721442462 Rises=F Damp=F
DIIS: error= 2.58D-03 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin=-0.996039358404466 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 2.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-04 BMatP= 2.07D-08
IDIUse=3 WtCom= 1.64D-01 WtEn= 8.36D-01
Coeff-Com: -0.173D-01 0.790D+00 0.283D+00-0.527D-01-0.214D-02 0.675D-05
Coeff-Com: 0.180D-03 0.559D-05-0.946D-03
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.284D-02 0.130D+00 0.466D-01-0.867D-02-0.351D-03 0.111D-05
Coeff: 0.297D-04 0.920D-06 0.835D+00
Gap= 0.153 Goal= None Shift= 0.000
Gap= 0.160 Goal= None Shift= 0.000
RMSDP=4.72D-04 MaxDP=2.28D-02 DE=-1.57D-02 OVMax= 2.54D-02
Cycle 12 Pass 1 IDiag 1:
E=-0.996287616152660 Delta-E= -0.000248257748 Rises=F Damp=F
DIIS: error= 1.41D-03 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin=-0.996287616152660 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 1.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-05 BMatP= 2.07D-08
IDIUse=3 WtCom= 2.11D-01 WtEn= 7.89D-01
Coeff-Com: -0.146D-01 0.670D+00 0.421D+00-0.744D-01-0.283D-02 0.620D-04
Coeff-Com: 0.299D-03 0.488D-04-0.115D-02 0.228D-02
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.307D-02 0.141D+00 0.886D-01-0.157D-01-0.595D-03 0.131D-04
Coeff: 0.630D-04 0.103D-04-0.242D-03 0.790D+00
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.149 Goal= None Shift= 0.000
RMSDP=8.53D-05 MaxDP=4.23D-03 DE=-2.48D-04 OVMax= 6.30D-03
Cycle 13 Pass 1 IDiag 1:
E=-0.996260092464342 Delta-E= 0.000027523688 Rises=F Damp=F
DIIS: error= 1.24D-03 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin=-0.996287616152660 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 1.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-04 BMatP= 2.07D-08
IDIUse=3 WtCom= 2.21D-01 WtEn= 7.79D-01
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: -0.144D-01 0.660D+00 0.432D+00-0.761D-01-0.291D-02 0.653D-04
Coeff-Com: 0.310D-03 0.866D-04-0.144D-02 0.454D-03 0.169D-02
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.144D-01 0.660D+00 0.432D+00-0.761D-01-0.291D-02 0.653D-04
Coeff: 0.310D-03 0.866D-04-0.144D-02 0.454D-03 0.169D-02
Gap= 0.014 Goal= None Shift= 0.000
Gap= 0.014 Goal= None Shift= 0.000
RMSDP=5.14D-03 MaxDP=1.03D-01 DE= 2.75D-05 OVMax= 6.59D-01
Cycle 14 Pass 1 IDiag 1:
E=-0.940507301919080 Delta-E= 0.055752790545 Rises=F Damp=F
DIIS: error= 5.72D-04 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=10 EnMin=-0.996287616152660 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 5.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 2.07D-08
IDIUse=3 WtCom= 2.95D-01 WtEn= 7.05D-01
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: -0.902D-02 0.424D+00 0.947D+00-0.120D+00-0.176D-02-0.329D-04
Coeff-Com: 0.244D-03 0.249D-03-0.121D-02-0.665D-02 0.731D-02-0.241D+00
Coeff-En: 0.000D+00 0.000D+00 0.179D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.821D+00
Coeff: -0.902D-02 0.424D+00 0.947D+00-0.120D+00-0.176D-02-0.329D-04
Coeff: 0.244D-03 0.249D-03-0.121D-02-0.665D-02 0.731D-02-0.241D+00
Gap= 0.016 Goal= None Shift= 0.000
Gap= 0.016 Goal= None Shift= 0.000
RMSDP=5.70D-05 MaxDP=1.34D-03 DE= 5.58D-02 OVMax= 8.08D-03
Cycle 15 Pass 1 IDiag 1:
E=-0.940504435383920 Delta-E= 0.000002866535 Rises=F Damp=F
DIIS: error= 1.95D-04 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=10 EnMin=-0.996287616152660 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 1.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-07 BMatP= 2.07D-08
IDIUse=3 WtCom= 4.17D-01 WtEn= 5.83D-01
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: -0.770D-02 0.287D+00-0.209D+00 0.494D-01-0.284D-02 0.216D-04
Coeff-Com: 0.280D-04 0.283D-03-0.759D-03-0.432D-02 0.489D-02 0.315D+00
Coeff-Com: 0.568D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: -0.770D-02 0.287D+00-0.209D+00 0.494D-01-0.284D-02 0.216D-04
Coeff: 0.280D-04 0.283D-03-0.759D-03-0.432D-02 0.489D-02 0.315D+00
Coeff: 0.568D+00
Gap= 0.016 Goal= None Shift= 0.000
Gap= 0.016 Goal= None Shift= 0.000
RMSDP=1.59D-05 MaxDP=4.10D-04 DE= 2.87D-06 OVMax= 2.44D-03
Cycle 16 Pass 1 IDiag 1:
E=-0.940502450295590 Delta-E= 0.000001985088 Rises=F Damp=F
DIIS: error= 1.83D-04 at cycle 14 NSaved= 14.
NSaved=14 IEnMin=10 EnMin=-0.996287616152660 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 1.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-07 BMatP= 2.07D-08
IDIUse=3 WtCom= 4.25D-01 WtEn= 5.75D-01
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: -0.739D-02 0.230D+00 0.373D+00-0.812D-01-0.182D-02-0.232D-04
Coeff-Com: 0.301D-03 0.169D-03-0.709D-03-0.236D-02 0.306D-02 0.539D+00
Coeff-Com: 0.104D+01-0.109D+01
Coeff-En: 0.622D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.000D+00 0.378D+00
Coeff: -0.739D-02 0.230D+00 0.373D+00-0.812D-01-0.182D-02-0.232D-04
Coeff: 0.301D-03 0.169D-03-0.709D-03-0.236D-02 0.306D-02 0.539D+00
Coeff: 0.104D+01-0.109D+01
Gap= 0.016 Goal= None Shift= 0.000
Gap= 0.016 Goal= None Shift= 0.000
RMSDP=1.13D-05 MaxDP=2.89D-04 DE= 1.99D-06 OVMax= 1.75D-03
Cycle 17 Pass 1 IDiag 1:
E=-0.940502684942612 Delta-E= -0.000000234647 Rises=F Damp=F
DIIS: error= 6.67D-05 at cycle 15 NSaved= 15.
NSaved=15 IEnMin=10 EnMin=-0.996287616152660 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 6.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-08 BMatP= 2.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.751D-03 0.310D-01 0.473D+00-0.797D-01 0.740D-03-0.345D-04
Coeff-Com: 0.187D-03-0.294D-04-0.275D-03-0.109D-02 0.987D-03-0.408D+00
Coeff-Com: -0.322D+00 0.115D+00 0.119D+01
Coeff: -0.751D-03 0.310D-01 0.473D+00-0.797D-01 0.740D-03-0.345D-04
Coeff: 0.187D-03-0.294D-04-0.275D-03-0.109D-02 0.987D-03-0.408D+00
Coeff: -0.322D+00 0.115D+00 0.119D+01
Gap= 0.016 Goal= None Shift= 0.000
Gap= 0.016 Goal= None Shift= 0.000
RMSDP=2.20D-05 MaxDP=5.19D-04 DE=-2.35D-07 OVMax= 3.13D-03
Cycle 18 Pass 1 IDiag 1:
E=-0.940503593977115 Delta-E= -0.000000909035 Rises=F Damp=F
DIIS: error= 2.34D-04 at cycle 16 NSaved= 16.
NSaved=16 IEnMin=10 EnMin=-0.996287616152660 IErMin= 2 ErrMin= 3.12D-05
ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-07 BMatP= 2.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.478D-03 0.814D-02-0.872D-01 0.335D-01-0.522D-03 0.732D-05
Coeff-Com: -0.495D-04 0.177D-04 0.144D-04-0.253D-04 0.147D-04 0.100D-01
Coeff-Com: -0.768D+00 0.742D+00 0.982D-01 0.963D+00
Coeff: 0.478D-03 0.814D-02-0.872D-01 0.335D-01-0.522D-03 0.732D-05
Coeff: -0.495D-04 0.177D-04 0.144D-04-0.253D-04 0.147D-04 0.100D-01
Coeff: -0.768D+00 0.742D+00 0.982D-01 0.963D+00
Gap= 0.016 Goal= None Shift= 0.000
Gap= 0.016 Goal= None Shift= 0.000
RMSDP=1.63D-05 MaxDP=4.03D-04 DE=-9.09D-07 OVMax= 2.41D-03
Cycle 19 Pass 1 IDiag 1:
E=-0.940502543115808 Delta-E= 0.000001050861 Rises=F Damp=F
DIIS: error= 2.80D-05 at cycle 17 NSaved= 17.
NSaved=17 IEnMin=10 EnMin=-0.996287616152660 IErMin=17 ErrMin= 2.80D-05
ErrMax= 2.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 2.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.329D-04 0.135D-02-0.668D-01 0.120D-01-0.201D-03 0.360D-05
Coeff-Com: -0.193D-04 0.154D-04-0.921D-05-0.215D-03 0.216D-03-0.144D-01
Coeff-Com: 0.880D-01-0.164D+00 0.110D+00-0.765D-01 0.111D+01
Coeff: -0.329D-04 0.135D-02-0.668D-01 0.120D-01-0.201D-03 0.360D-05
Coeff: -0.193D-04 0.154D-04-0.921D-05-0.215D-03 0.216D-03-0.144D-01
Coeff: 0.880D-01-0.164D+00 0.110D+00-0.765D-01 0.111D+01
Gap= 0.016 Goal= None Shift= 0.000
Gap= 0.016 Goal= None Shift= 0.000
RMSDP=4.29D-07 MaxDP=1.27D-05 DE= 1.05D-06 OVMax= 7.78D-05
Cycle 20 Pass 1 IDiag 1:
E=-0.940502550314522 Delta-E= -0.000000007199 Rises=F Damp=F
DIIS: error= 1.68D-05 at cycle 18 NSaved= 18.
NSaved=18 IEnMin=10 EnMin=-0.996287616152660 IErMin=18 ErrMin= 1.68D-05
ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-09 BMatP= 1.29D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.589D-06 0.998D-03-0.592D-02 0.180D-02-0.332D-04 0.352D-06
Coeff-Com: -0.356D-05 0.223D-05 0.991D-06-0.343D-04 0.281D-04 0.875D-02
Coeff-Com: -0.376D-01-0.288D-01 0.127D-01 0.520D-01-0.395D+00 0.139D+01
Coeff: 0.589D-06 0.998D-03-0.592D-02 0.180D-02-0.332D-04 0.352D-06
Coeff: -0.356D-05 0.223D-05 0.991D-06-0.343D-04 0.281D-04 0.875D-02
Coeff: -0.376D-01-0.288D-01 0.127D-01 0.520D-01-0.395D+00 0.139D+01
Gap= 0.016 Goal= None Shift= 0.000
Gap= 0.016 Goal= None Shift= 0.000
RMSDP=3.33D-07 MaxDP=9.66D-06 DE=-7.20D-09 OVMax= 5.99D-05
Cycle 21 Pass 1 IDiag 1:
E=-0.940502551587015 Delta-E= -0.000000001272 Rises=F Damp=F
DIIS: error= 3.60D-06 at cycle 19 NSaved= 19.
NSaved=19 IEnMin=10 EnMin=-0.996287616152660 IErMin=19 ErrMin= 3.60D-06
ErrMax= 3.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 3.33D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 19 BigCof= 0.00 CofMax= 10.00 Det=-1.34D-15
Inversion failed. Reducing to 18 matrices.
Large coefficients: NSaved= 18 BigCof= 0.00 CofMax= 10.00 Det=-1.43D-15
Inversion failed. Reducing to 17 matrices.
Large coefficients: NSaved= 17 BigCof= 0.00 CofMax= 10.00 Det=-1.78D-15
Inversion failed. Reducing to 16 matrices.
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.80D-15
Inversion failed. Reducing to 15 matrices.
Coeff-Com: 0.577D-06 0.337D-03-0.503D-04 0.239D-05 0.225D-06-0.218D-06
Coeff-Com: -0.918D-07 0.459D-05-0.389D-05 0.294D-03-0.372D-02 0.107D-01
Coeff-Com: -0.387D-02-0.186D+00 0.118D+01
Coeff: 0.577D-06 0.337D-03-0.503D-04 0.239D-05 0.225D-06-0.218D-06
Coeff: -0.918D-07 0.459D-05-0.389D-05 0.294D-03-0.372D-02 0.107D-01
Coeff: -0.387D-02-0.186D+00 0.118D+01
Gap= 0.016 Goal= None Shift= 0.000
Gap= 0.016 Goal= None Shift= 0.000
RMSDP=2.85D-07 MaxDP=6.72D-06 DE=-1.27D-09 OVMax= 4.05D-05
Cycle 22 Pass 1 IDiag 1:
E=-0.940502551330778 Delta-E= 0.000000000256 Rises=F Damp=F
DIIS: error= 2.80D-07 at cycle 20 NSaved= 16.
NSaved=16 IEnMin= 8 EnMin=-0.996287616152660 IErMin=16 ErrMin= 2.80D-07
ErrMax= 2.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 1.39D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-9.14D-17
Inversion failed. Reducing to 15 matrices.
Coeff-Com: 0.398D-05 0.576D-04-0.852D-05 0.376D-06 0.147D-07-0.337D-07
Coeff-Com: 0.165D-07 0.664D-06-0.610D-06-0.213D-03 0.166D-03 0.258D-03
Coeff-Com: 0.106D-03 0.619D-01 0.938D+00
Coeff: 0.398D-05 0.576D-04-0.852D-05 0.376D-06 0.147D-07-0.337D-07
Coeff: 0.165D-07 0.664D-06-0.610D-06-0.213D-03 0.166D-03 0.258D-03
Coeff: 0.106D-03 0.619D-01 0.938D+00
Gap= 0.016 Goal= None Shift= 0.000
Gap= 0.016 Goal= None Shift= 0.000
RMSDP=2.51D-08 MaxDP=5.50D-07 DE= 2.56D-10 OVMax= 3.30D-06
Cycle 23 Pass 1 IDiag 1:
E=-0.940502551327388 Delta-E= 0.000000000003 Rises=F Damp=F
DIIS: error= 3.49D-08 at cycle 21 NSaved= 16.
NSaved=16 IEnMin= 8 EnMin=-0.996287616152660 IErMin=16 ErrMin= 3.49D-08
ErrMax= 3.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-14 BMatP= 1.29D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-1.43D-18
Inversion failed. Reducing to 15 matrices.
Coeff-Com: -0.156D-05 0.116D-05-0.800D-06 0.895D-09 0.121D-08 0.170D-09
Coeff-Com: -0.340D-08-0.153D-07 0.177D-07 0.629D-05 0.201D-04 0.229D-04
Coeff-Com: -0.264D-04-0.132D+00 0.113D+01
Coeff: -0.156D-05 0.116D-05-0.800D-06 0.895D-09 0.121D-08 0.170D-09
Coeff: -0.340D-08-0.153D-07 0.177D-07 0.629D-05 0.201D-04 0.229D-04
Coeff: -0.264D-04-0.132D+00 0.113D+01
Gap= 0.016 Goal= None Shift= 0.000
Gap= 0.016 Goal= None Shift= 0.000
RMSDP=3.12D-09 MaxDP=7.04D-08 DE= 3.39D-12 OVMax= 4.23D-07
SCF Done: E(UB-LYP) = -0.940502551327 A.U. after 23 cycles
NFock= 23 Conv=0.31D-08 -V/T= 2.0993
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.555198164365D-01 PE=-2.194246532113D+00 EE= 2.354004078600D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:06:32 2021, MaxMem= 33554432 cpu: 3.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12390903D+02
**** Warning!!: The smallest alpha delta epsilon is 0.16375109D-01
**** Warning!!: The largest beta MO coefficient is 0.12390903D+02
**** Warning!!: The smallest beta delta epsilon is 0.16375109D-01
Leave Link 801 at Wed Jan 20 14:06:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.685730551769635
Root 2 : 9.733387938858158
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.685650958162071 Change is -0.000079593607564
Root 2 : 9.733356379113212 Change is -0.000031559744944
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.046 Y2= 1.046 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.22D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8312 3.3533 0.2206
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1748 0.0306 0.2065
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.0738 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.3202 0.3202 0.2134
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 2.6857 eV 461.65 nm f=0.2206 <S**2>=0.000
1A -> 2A 1.00907
1B -> 2B 1.00907
1A <- 2A -0.72188
1B <- 2B -0.72188
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.841806690362
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.7334 eV 127.38 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70688
1B -> 3B -0.70688
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:06:33 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 56 6.236096
Leave Link 108 at Wed Jan 20 14:06:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.300000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.300000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 92.0946006 92.0946006
Leave Link 202 at Wed Jan 20 14:06:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1603567299 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:06:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:06:34 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:06:34 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:06:34 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.941855559913830
Leave Link 401 at Wed Jan 20 14:06:34 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071438.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.939489382505026
DIIS: error= 1.90D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.939489382505026 IErMin= 1 ErrMin= 1.90D-04
ErrMax= 1.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 1.91D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.90D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.360 Goal= None Shift= 0.000
Gap= 1.360 Goal= None Shift= 0.000
RMSDP=3.31D-05 MaxDP=4.40D-04 OVMax= 7.01D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.939489907386138 Delta-E= -0.000000524881 Rises=F Damp=F
DIIS: error= 3.97D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.939489907386138 IErMin= 2 ErrMin= 3.97D-05
ErrMax= 3.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-08 BMatP= 1.91D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.602D-01 0.940D+00
Coeff: 0.602D-01 0.940D+00
Gap= 0.015 Goal= None Shift= 0.000
Gap= 0.015 Goal= None Shift= 0.000
RMSDP=3.40D-06 MaxDP=8.30D-05 DE=-5.25D-07 OVMax= 1.57D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.939487915442142 Delta-E= 0.000001991944 Rises=F Damp=F
DIIS: error= 1.51D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.939487915442142 IErMin= 1 ErrMin= 1.51D-04
ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.56D-07 BMatP= 9.56D-07
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.015 Goal= None Shift= 0.000
Gap= 0.015 Goal= None Shift= 0.000
RMSDP=3.40D-06 MaxDP=8.30D-05 DE= 1.99D-06 OVMax= 1.90D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.939488039767777 Delta-E= -0.000000124326 Rises=F Damp=F
DIIS: error= 7.99D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.939488039767777 IErMin= 2 ErrMin= 7.99D-06
ErrMax= 7.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 9.56D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.189D-01 0.102D+01
Coeff: -0.189D-01 0.102D+01
Gap= 0.015 Goal= None Shift= 0.000
Gap= 0.015 Goal= None Shift= 0.000
RMSDP=8.01D-06 MaxDP=1.79D-04 DE=-1.24D-07 OVMax= 1.07D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.939486656500618 Delta-E= 0.000001383267 Rises=F Damp=F
DIIS: error= 3.46D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.939488039767777 IErMin= 2 ErrMin= 7.99D-06
ErrMax= 3.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 2.34D-09
IDIUse=3 WtCom= 3.50D-01 WtEn= 6.50D-01
Coeff-Com: -0.197D-01 0.997D+00 0.227D-01
Coeff-En: 0.000D+00 0.989D+00 0.111D-01
Coeff: -0.690D-02 0.992D+00 0.151D-01
Gap= 0.015 Goal= None Shift= 0.000
Gap= 0.015 Goal= None Shift= 0.000
RMSDP=5.41D-06 MaxDP=1.14D-04 DE= 1.38D-06 OVMax= 6.98D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.939487909290441 Delta-E= -0.000001252790 Rises=F Damp=F
DIIS: error= 1.10D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.939488039767777 IErMin= 2 ErrMin= 7.99D-06
ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-07 BMatP= 2.34D-09
IDIUse=3 WtCom= 4.89D-01 WtEn= 5.11D-01
Coeff-Com: -0.567D-02 0.242D+00-0.333D+00 0.110D+01
Coeff-En: 0.000D+00 0.941D+00 0.000D+00 0.588D-01
Coeff: -0.277D-02 0.600D+00-0.163D+00 0.566D+00
Gap= 0.015 Goal= None Shift= 0.000
Gap= 0.015 Goal= None Shift= 0.000
RMSDP=2.41D-06 MaxDP=7.05D-05 DE=-1.25D-06 OVMax= 4.34D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.939488050452899 Delta-E= -0.000000141162 Rises=F Damp=F
DIIS: error= 3.83D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.939488050452899 IErMin= 2 ErrMin= 7.99D-06
ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-08 BMatP= 2.34D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.123D-02-0.528D-02-0.556D+00 0.186D+01-0.298D+00
Coeff: -0.123D-02-0.528D-02-0.556D+00 0.186D+01-0.298D+00
Gap= 0.015 Goal= None Shift= 0.000
Gap= 0.015 Goal= None Shift= 0.000
RMSDP=1.93D-06 MaxDP=4.93D-05 DE=-1.41D-07 OVMax= 3.03D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.939488040674644 Delta-E= 0.000000009778 Rises=F Damp=F
DIIS: error= 1.32D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.939488050452899 IErMin= 6 ErrMin= 1.32D-07
ErrMax= 1.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-13 BMatP= 2.34D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.175D-05-0.903D-02-0.765D-01 0.256D+00-0.466D-01 0.876D+00
Coeff: 0.175D-05-0.903D-02-0.765D-01 0.256D+00-0.466D-01 0.876D+00
Gap= 0.015 Goal= None Shift= 0.000
Gap= 0.015 Goal= None Shift= 0.000
RMSDP=1.50D-08 MaxDP=4.80D-07 DE= 9.78D-09 OVMax= 1.66D-06
Cycle 9 Pass 1 IDiag 1:
E=-0.939488040674216 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.33D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 5 EnMin=-0.939488050452899 IErMin= 7 ErrMin= 4.33D-09
ErrMax= 4.33D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.64D-16 BMatP= 5.14D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.546D-05-0.703D-03-0.372D-02 0.125D-01-0.248D-02 0.732D-01
Coeff-Com: 0.921D+00
Coeff: 0.546D-05-0.703D-03-0.372D-02 0.125D-01-0.248D-02 0.732D-01
Coeff: 0.921D+00
Gap= 0.015 Goal= None Shift= 0.000
Gap= 0.015 Goal= None Shift= 0.000
RMSDP=4.87D-10 MaxDP=8.87D-09 DE= 4.28D-13 OVMax= 2.10D-08
SCF Done: E(UB-LYP) = -0.939488040674 A.U. after 9 cycles
NFock= 9 Conv=0.49D-09 -V/T= 2.0953
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.577714870388D-01 PE=-2.190319106478D+00 EE= 2.327028488895D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:06:36 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12388114D+02
**** Warning!!: The smallest alpha delta epsilon is 0.15302028D-01
**** Warning!!: The largest beta MO coefficient is 0.12388114D+02
**** Warning!!: The smallest beta delta epsilon is 0.15302028D-01
Leave Link 801 at Wed Jan 20 14:06:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.601886828963650
Root 2 : 9.692431809800725
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.601808977064416 Change is -0.000077851899234
Root 2 : 9.692369597191355 Change is -0.000062212609370
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.100 Y2= 1.100 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.003 Y2= 0.003 X2-Y2-1=-1.11D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8232 3.3242 0.2119
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1683 0.0283 0.1974
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.0493 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.3068 0.3068 0.2045
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 2.6018 eV 476.53 nm f=0.2119 <S**2>=0.000
1A -> 2A 1.02244
1B -> 2B 1.02244
1A <- 2A -0.74033
1B <- 2B -0.74033
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.843873315954
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.6924 eV 127.92 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70702
1B -> 3B -0.70702
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:06:37 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 57 6.330583
Leave Link 108 at Wed Jan 20 14:06:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.350000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.350000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 89.3660237 89.3660237
Leave Link 202 at Wed Jan 20 14:06:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1579633458 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:06:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:06:37 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:06:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:06:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.940892706918375
Leave Link 401 at Wed Jan 20 14:06:38 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071410.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.938540419824922
DIIS: error= 2.32D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.938540419824922 IErMin= 1 ErrMin= 2.32D-04
ErrMax= 2.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 2.06D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.32D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.355 Goal= None Shift= 0.000
Gap= 1.355 Goal= None Shift= 0.000
RMSDP=3.75D-05 MaxDP=5.10D-04 OVMax= 6.70D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.938540927763519 Delta-E= -0.000000507939 Rises=F Damp=F
DIIS: error= 3.76D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.938540927763519 IErMin= 2 ErrMin= 3.76D-05
ErrMax= 3.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-08 BMatP= 2.06D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.491D-01 0.951D+00
Coeff: 0.491D-01 0.951D+00
Gap= 0.014 Goal= None Shift= 0.000
Gap= 0.014 Goal= None Shift= 0.000
RMSDP=3.27D-06 MaxDP=8.02D-05 DE=-5.08D-07 OVMax= 1.51D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.938536570823006 Delta-E= 0.000004356941 Rises=F Damp=F
DIIS: error= 1.96D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.938536570823006 IErMin= 1 ErrMin= 1.96D-04
ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-06 BMatP= 1.13D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.014 Goal= None Shift= 0.000
Gap= 0.014 Goal= None Shift= 0.000
RMSDP=3.27D-06 MaxDP=8.02D-05 DE= 4.36D-06 OVMax= 2.05D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.938536723029935 Delta-E= -0.000000152207 Rises=F Damp=F
DIIS: error= 9.42D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.938536723029935 IErMin= 2 ErrMin= 9.42D-06
ErrMax= 9.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-09 BMatP= 1.13D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.168D-01 0.102D+01
Coeff: -0.168D-01 0.102D+01
Gap= 0.014 Goal= None Shift= 0.000
Gap= 0.014 Goal= None Shift= 0.000
RMSDP=1.05D-05 MaxDP=2.25D-04 DE=-1.52D-07 OVMax= 1.35D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.938534317415452 Delta-E= 0.000002405614 Rises=F Damp=F
DIIS: error= 4.53D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.938536723029935 IErMin= 2 ErrMin= 9.42D-06
ErrMax= 4.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-06 BMatP= 3.07D-09
IDIUse=3 WtCom= 3.20D-01 WtEn= 6.80D-01
Coeff-Com: -0.180D-01 0.997D+00 0.210D-01
Coeff-En: 0.000D+00 0.990D+00 0.103D-01
Coeff: -0.575D-02 0.992D+00 0.137D-01
Gap= 0.014 Goal= None Shift= 0.000
Gap= 0.014 Goal= None Shift= 0.000
RMSDP=6.93D-06 MaxDP=1.45D-04 DE= 2.41D-06 OVMax= 8.87D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.938536466690802 Delta-E= -0.000002149275 Rises=F Damp=F
DIIS: error= 1.48D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.938536723029935 IErMin= 2 ErrMin= 9.42D-06
ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-07 BMatP= 3.07D-09
IDIUse=3 WtCom= 4.51D-01 WtEn= 5.49D-01
Coeff-Com: -0.949D-03-0.152D-01-0.495D+00 0.151D+01
Coeff-En: 0.000D+00 0.949D+00 0.000D+00 0.509D-01
Coeff: -0.428D-03 0.514D+00-0.223D+00 0.709D+00
Gap= 0.014 Goal= None Shift= 0.000
Gap= 0.014 Goal= None Shift= 0.000
RMSDP=2.54D-06 MaxDP=5.39D-05 DE=-2.15D-06 OVMax= 3.27D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.938536708897105 Delta-E= -0.000000242206 Rises=F Damp=F
DIIS: error= 3.64D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 2 EnMin=-0.938536723029935 IErMin= 2 ErrMin= 9.42D-06
ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 3.07D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.300D-04-0.923D-02 0.200D+00-0.107D+01 0.188D+01
Coeff: -0.300D-04-0.923D-02 0.200D+00-0.107D+01 0.188D+01
Gap= 0.014 Goal= None Shift= 0.000
Gap= 0.014 Goal= None Shift= 0.000
RMSDP=8.35D-07 MaxDP=2.04D-05 DE=-2.42D-07 OVMax= 1.22D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.938536724403322 Delta-E= -0.000000015506 Rises=F Damp=F
DIIS: error= 1.23D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.938536724403322 IErMin= 6 ErrMin= 1.23D-06
ErrMax= 1.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 3.07D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.169D-04-0.994D-02 0.260D+00-0.133D+01 0.219D+01-0.113D+00
Coeff: 0.169D-04-0.994D-02 0.260D+00-0.133D+01 0.219D+01-0.113D+00
Gap= 0.014 Goal= None Shift= 0.000
Gap= 0.014 Goal= None Shift= 0.000
RMSDP=1.38D-07 MaxDP=2.85D-06 DE=-1.55D-08 OVMax= 1.77D-05
Cycle 9 Pass 1 IDiag 1:
E=-0.938536724318713 Delta-E= 0.000000000085 Rises=F Damp=F
DIIS: error= 2.39D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 6 EnMin=-0.938536724403322 IErMin= 7 ErrMin= 2.39D-08
ErrMax= 2.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-15 BMatP= 3.12D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.110D-06 0.163D-04-0.180D-02 0.924D-02-0.148D-01-0.520D-02
Coeff-Com: 0.101D+01
Coeff: 0.110D-06 0.163D-04-0.180D-02 0.924D-02-0.148D-01-0.520D-02
Coeff: 0.101D+01
Gap= 0.014 Goal= None Shift= 0.000
Gap= 0.014 Goal= None Shift= 0.000
RMSDP=9.11D-10 MaxDP=2.61D-08 DE= 8.46D-11 OVMax= 1.55D-07
SCF Done: E(UB-LYP) = -0.938536724319 A.U. after 9 cycles
NFock= 9 Conv=0.91D-09 -V/T= 2.0914
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.599576746898D-01 PE=-2.186549500328D+00 EE= 2.300917554722D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:06:39 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12384102D+02
**** Warning!!: The smallest alpha delta epsilon is 0.14298669D-01
**** Warning!!: The largest beta MO coefficient is 0.12384102D+02
**** Warning!!: The smallest beta delta epsilon is 0.14298669D-01
Leave Link 801 at Wed Jan 20 14:06:40 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.520466446495659
Root 2 : 9.654413265224420
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.520389555362903 Change is -0.000076891132755
Root 2 : 9.654316067519126 Change is -0.000097197705295
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.156 Y2= 1.156 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 1.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8150 3.2943 0.2034
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1619 0.0262 0.1886
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.0247 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.2938 0.2938 0.1959
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 2.5204 eV 491.92 nm f=0.2034 <S**2>=0.000
1A -> 2A 1.03612
1B -> 2B 1.03612
1A <- 2A -0.75899
1B <- 2B -0.75899
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.845914108421
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.6543 eV 128.42 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70710
1B -> 3B -0.70710
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:06:41 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 58 6.425069
Leave Link 108 at Wed Jan 20 14:06:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.400000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.400000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 86.7569378 86.7569378
Leave Link 202 at Wed Jan 20 14:06:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1556403555 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:06:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:06:41 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:06:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:06:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.939988145481314
Leave Link 401 at Wed Jan 20 14:06:42 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071328.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.937649398390741
DIIS: error= 2.43D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.937649398390741 IErMin= 1 ErrMin= 2.43D-04
ErrMax= 2.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 2.06D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.43D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.351 Goal= None Shift= 0.000
Gap= 1.351 Goal= None Shift= 0.000
RMSDP=3.83D-05 MaxDP=5.23D-04 OVMax= 6.41D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.937649870198048 Delta-E= -0.000000471807 Rises=F Damp=F
DIIS: error= 3.58D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.937649870198048 IErMin= 2 ErrMin= 3.58D-05
ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-08 BMatP= 2.06D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.437D-01 0.956D+00
Coeff: 0.437D-01 0.956D+00
Gap= 0.013 Goal= None Shift= 0.000
Gap= 0.013 Goal= None Shift= 0.000
RMSDP=3.15D-06 MaxDP=7.79D-05 DE=-4.72D-07 OVMax= 1.45D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.937644716279721 Delta-E= 0.000005153918 Rises=F Damp=F
DIIS: error= 2.08D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.937644716279721 IErMin= 1 ErrMin= 2.08D-04
ErrMax= 2.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 1.18D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.013 Goal= None Shift= 0.000
Gap= 0.013 Goal= None Shift= 0.000
RMSDP=3.15D-06 MaxDP=7.79D-05 DE= 5.15D-06 OVMax= 2.56D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.937644838887117 Delta-E= -0.000000122607 Rises=F Damp=F
DIIS: error= 5.39D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.937644838887117 IErMin= 2 ErrMin= 5.39D-05
ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.46D-08 BMatP= 1.18D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.284D-01 0.972D+00
Coeff: 0.284D-01 0.972D+00
Gap= 0.013 Goal= None Shift= 0.000
Gap= 0.013 Goal= None Shift= 0.000
RMSDP=6.16D-05 MaxDP=1.30D-03 DE=-1.23D-07 OVMax= 7.88D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.937561886223726 Delta-E= 0.000082952663 Rises=F Damp=F
DIIS: error= 2.67D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.937644838887117 IErMin= 2 ErrMin= 5.39D-05
ErrMax= 2.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 5.46D-08
IDIUse=3 WtCom= 1.62D-01 WtEn= 8.38D-01
Coeff-Com: -0.174D-01 0.997D+00 0.202D-01
Coeff-En: 0.000D+00 0.990D+00 0.104D-01
Coeff: -0.281D-02 0.991D+00 0.120D-01
Gap= 0.013 Goal= None Shift= 0.000
Gap= 0.013 Goal= None Shift= 0.000
RMSDP=3.56D-05 MaxDP=7.47D-04 DE= 8.30D-05 OVMax= 4.55D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.937630895403778 Delta-E= -0.000069009180 Rises=F Damp=F
DIIS: error= 1.09D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.937644838887117 IErMin= 2 ErrMin= 5.39D-05
ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-05 BMatP= 5.46D-08
IDIUse=3 WtCom= 2.32D-01 WtEn= 7.68D-01
Coeff-Com: -0.565D-02 0.288D+00-0.490D+00 0.121D+01
Coeff-En: 0.000D+00 0.962D+00 0.000D+00 0.381D-01
Coeff: -0.131D-02 0.806D+00-0.114D+00 0.309D+00
Gap= 0.013 Goal= None Shift= 0.000
Gap= 0.013 Goal= None Shift= 0.000
RMSDP=1.57D-05 MaxDP=3.30D-04 DE=-6.90D-05 OVMax= 2.01D-03
Cycle 7 Pass 1 IDiag 1:
E=-0.937643003779787 Delta-E= -0.000012108376 Rises=F Damp=F
DIIS: error= 4.00D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 2 EnMin=-0.937644838887117 IErMin= 2 ErrMin= 5.39D-05
ErrMax= 4.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-06 BMatP= 5.46D-08
IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01
Coeff-Com: -0.569D-03-0.182D-01 0.478D-01-0.745D+00 0.172D+01
Coeff-En: 0.000D+00 0.889D+00 0.000D+00 0.000D+00 0.111D+00
Coeff: -0.190D-03 0.587D+00 0.159D-01-0.248D+00 0.646D+00
Gap= 0.013 Goal= None Shift= 0.000
Gap= 0.013 Goal= None Shift= 0.000
RMSDP=6.46D-06 MaxDP=1.37D-04 DE=-1.21D-05 OVMax= 8.31D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.937644719638431 Delta-E= -0.000001715859 Rises=F Damp=F
DIIS: error= 1.15D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 2 EnMin=-0.937644838887117 IErMin= 2 ErrMin= 5.39D-05
ErrMax= 1.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-07 BMatP= 5.46D-08
IDIUse=3 WtCom= 4.83D-01 WtEn= 5.17D-01
Coeff-Com: -0.481D-03-0.180D-01 0.300D-01-0.488D+00 0.995D+00 0.482D+00
Coeff-En: 0.000D+00 0.683D+00 0.000D+00 0.000D+00 0.000D+00 0.317D+00
Coeff: -0.232D-03 0.345D+00 0.145D-01-0.236D+00 0.480D+00 0.397D+00
Gap= 0.013 Goal= None Shift= 0.000
Gap= 0.013 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV.
RMSDP=2.28D-06 MaxDP=5.10D-05 DE=-1.72D-06 OVMax= 3.10D-04
Cycle 9 Pass 1 IDiag 1:
E=-0.937644870887610 Delta-E= -0.000000151249 Rises=F Damp=F
DIIS: error= 1.57D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin=-0.937644870887610 IErMin= 7 ErrMin= 1.57D-05
ErrMax= 1.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-09 BMatP= 5.46D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.211D-03-0.211D-01-0.248D-01 0.371D+00-0.164D+01 0.283D+01
Coeff-Com: -0.507D+00
Coeff: -0.211D-03-0.211D-01-0.248D-01 0.371D+00-0.164D+01 0.283D+01
Coeff: -0.507D+00
Gap= 0.013 Goal= None Shift= 0.000
Gap= 0.013 Goal= None Shift= 0.000
RMSDP=3.63D-07 MaxDP=1.05D-05 DE=-1.51D-07 OVMax= 6.31D-05
Cycle 10 Pass 1 IDiag 1:
E=-0.937644873051684 Delta-E= -0.000000002164 Rises=F Damp=F
DIIS: error= 1.35D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin=-0.937644873051684 IErMin= 8 ErrMin= 1.35D-07
ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-13 BMatP= 3.68D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.987D-05-0.196D-02-0.718D-03 0.118D-01-0.721D-01 0.164D+00
Coeff-Com: -0.768D-01 0.976D+00
Coeff: 0.987D-05-0.196D-02-0.718D-03 0.118D-01-0.721D-01 0.164D+00
Coeff: -0.768D-01 0.976D+00
Gap= 0.013 Goal= None Shift= 0.000
Gap= 0.013 Goal= None Shift= 0.000
RMSDP=9.02D-09 MaxDP=2.09D-07 DE=-2.16D-09 OVMax= 1.29D-06
SCF Done: E(UB-LYP) = -0.937644873052 A.U. after 10 cycles
NFock= 10 Conv=0.90D-08 -V/T= 2.0877
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.620772830983D-01 PE=-2.182926204783D+00 EE= 2.275636931657D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:06:43 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12379210D+02
**** Warning!!: The smallest alpha delta epsilon is 0.13360449D-01
**** Warning!!: The largest beta MO coefficient is 0.12379210D+02
**** Warning!!: The smallest beta delta epsilon is 0.13360449D-01
Leave Link 801 at Wed Jan 20 14:06:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.441404323817210
Root 2 : 9.619286151215730
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.441327877882137 Change is -0.000076445935073
Root 2 : 9.619170562691213 Change is -0.000115588524517
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.214 Y2= 1.214 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.8065 3.2636 0.1952
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1556 0.0242 0.1800
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -1.0001 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.2812 0.2812 0.1875
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 2.4413 eV 507.86 nm f=0.1952 <S**2>=0.000
1A -> 2A 1.05011
1B -> 2B 1.05011
1A <- 2A -0.77789
1B <- 2B -0.77789
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.847927720466
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.6192 eV 128.89 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70715
1B -> 3B -0.70715
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:06:44 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 59 6.519555
Leave Link 108 at Wed Jan 20 14:06:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.450000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.450000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 84.2604663 84.2604663
Leave Link 202 at Wed Jan 20 14:06:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1533846981 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:06:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.78D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:06:45 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:06:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:06:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479193 trying DSYEV.
Harris En=-0.939137897174257
Leave Link 401 at Wed Jan 20 14:06:45 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071328.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.936812527441456
DIIS: error= 2.27D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.936812527441456 IErMin= 1 ErrMin= 2.27D-04
ErrMax= 2.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-06 BMatP= 1.85D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.27D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.347 Goal= None Shift= 0.000
Gap= 1.347 Goal= None Shift= 0.000
RMSDP=3.59D-05 MaxDP=4.89D-04 OVMax= 6.11D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.936812944837065 Delta-E= -0.000000417396 Rises=F Damp=F
DIIS: error= 3.42D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.936812944837065 IErMin= 2 ErrMin= 3.42D-05
ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-08 BMatP= 1.85D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.443D-01 0.956D+00
Coeff: 0.443D-01 0.956D+00
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=3.02D-06 MaxDP=7.76D-05 DE=-4.17D-07 OVMax= 1.40D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.936808821992795 Delta-E= 0.000004122844 Rises=F Damp=F
DIIS: error= 1.93D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.936808821992795 IErMin= 1 ErrMin= 1.93D-04
ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 1.06D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.93D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.012 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 106 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV.
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=3.02D-06 MaxDP=7.76D-05 DE= 4.12D-06 OVMax= 1.01D-03
Cycle 4 Pass 1 IDiag 1:
E=-0.936807629345464 Delta-E= 0.000001192647 Rises=F Damp=F
DIIS: error= 3.38D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.936808821992795 IErMin= 1 ErrMin= 1.93D-04
ErrMax= 3.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-06 BMatP= 1.06D-06
IDIUse=3 WtCom= 3.52D-01 WtEn= 6.48D-01
Coeff-Com: 0.661D+00 0.339D+00
Coeff-En: 0.941D+00 0.592D-01
Coeff: 0.842D+00 0.158D+00
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=6.71D-05 MaxDP=1.41D-03 DE= 1.19D-06 OVMax= 8.58D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.936728072895647 Delta-E= 0.000079556450 Rises=F Damp=F
DIIS: error= 2.64D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.936808821992795 IErMin= 1 ErrMin= 1.93D-04
ErrMax= 2.64D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-04 BMatP= 1.06D-06
IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-01
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: -0.174D-01 0.902D+00 0.116D+00
Coeff-En: 0.000D+00 0.893D+00 0.107D+00
Coeff: -0.174D-01 0.902D+00 0.116D+00
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=5.95D-05 MaxDP=1.26D-03 DE= 7.96D-05 OVMax= 7.62D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.936808959106037 Delta-E= -0.000080886210 Rises=F Damp=F
DIIS: error= 2.47D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.936808959106037 IErMin= 4 ErrMin= 2.47D-06
ErrMax= 2.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-11 BMatP= 1.06D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.699D-03-0.595D-02-0.132D-03 0.101D+01
Coeff: -0.699D-03-0.595D-02-0.132D-03 0.101D+01
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=9.95D-07 MaxDP=2.14D-05 DE=-8.09D-05 OVMax= 1.32D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.936808964321565 Delta-E= -0.000000005216 Rises=F Damp=F
DIIS: error= 9.63D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.936808964321565 IErMin= 4 ErrMin= 2.47D-06
ErrMax= 9.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 6.68D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.500D-03-0.208D-01-0.197D-02 0.112D+01-0.933D-01
Coeff: -0.500D-03-0.208D-01-0.197D-02 0.112D+01-0.933D-01
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=1.07D-06 MaxDP=2.22D-05 DE=-5.22D-09 OVMax= 1.37D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.936808959102126 Delta-E= 0.000000005219 Rises=F Damp=F
DIIS: error= 1.69D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.936808964321565 IErMin= 6 ErrMin= 1.69D-07
ErrMax= 1.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-13 BMatP= 6.68D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.222D-04-0.309D-02-0.376D-03 0.501D-01-0.182D-01 0.972D+00
Coeff: 0.222D-04-0.309D-02-0.376D-03 0.501D-01-0.182D-01 0.972D+00
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=1.60D-08 MaxDP=3.43D-07 DE= 5.22D-09 OVMax= 2.08D-06
Cycle 9 Pass 1 IDiag 1:
E=-0.936808959101059 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 5.26D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 5 EnMin=-0.936808964321565 IErMin= 7 ErrMin= 5.26D-09
ErrMax= 5.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-16 BMatP= 4.34D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.308D-06 0.458D-04 0.314D-05-0.123D-02 0.162D-03-0.411D-02
Coeff-Com: 0.101D+01
Coeff: -0.308D-06 0.458D-04 0.314D-05-0.123D-02 0.162D-03-0.411D-02
Coeff: 0.101D+01
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=1.25D-10 MaxDP=2.64D-09 DE= 1.07D-12 OVMax= 1.55D-08
SCF Done: E(UB-LYP) = -0.936808959101 A.U. after 9 cycles
NFock= 9 Conv=0.12D-09 -V/T= 2.0841
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.641296700342D-01 PE=-2.179438673194D+00 EE= 2.251153459170D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:06:47 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12373766D+02
**** Warning!!: The smallest alpha delta epsilon is 0.12483083D-01
**** Warning!!: The largest beta MO coefficient is 0.12373766D+02
**** Warning!!: The smallest beta delta epsilon is 0.12483083D-01
Leave Link 801 at Wed Jan 20 14:06:47 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.364637769901239
Root 2 : 9.587037626896532
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.364561486413769 Change is -0.000076283487470
Root 2 : 9.586922517038259 Change is -0.000115109858274
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.274 Y2= 1.274 X2-Y2-1=-6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.7978 3.2321 0.1872
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1496 0.0224 0.1717
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -0.9754 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.2690 0.2690 0.1793
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 2.3646 eV 524.34 nm f=0.1872 <S**2>=0.000
1A -> 2A 1.06443
1B -> 2B 1.06443
1A <- 2A -0.79702
1B <- 2B -0.79702
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.849912919615
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.5869 eV 129.33 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70717
1B -> 3B -0.70717
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:06:48 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 60 6.614041
Leave Link 108 at Wed Jan 20 14:06:48 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.500000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.500000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 81.8702205 81.8702205
Leave Link 202 at Wed Jan 20 14:06:48 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1511934882 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:06:48 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:06:48 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:06:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:06:49 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.938337851538703
Leave Link 401 at Wed Jan 20 14:06:49 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071328.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.936026803877048
DIIS: error= 1.97D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.936026803877048 IErMin= 1 ErrMin= 1.97D-04
ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-06 BMatP= 1.53D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.97D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.344 Goal= None Shift= 0.000
Gap= 1.344 Goal= None Shift= 0.000
RMSDP=3.17D-05 MaxDP=4.31D-04 OVMax= 5.82D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.936027161349312 Delta-E= -0.000000357472 Rises=F Damp=F
DIIS: error= 3.27D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.936027161349312 IErMin= 2 ErrMin= 3.27D-05
ErrMax= 3.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-08 BMatP= 1.53D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.496D-01 0.950D+00
Coeff: 0.496D-01 0.950D+00
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=2.89D-06 MaxDP=7.17D-05 DE=-3.57D-07 OVMax= 1.33D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.936025542671753 Delta-E= 0.000001618678 Rises=F Damp=F
DIIS: error= 1.64D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.936025542671753 IErMin= 1 ErrMin= 1.64D-04
ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-07 BMatP= 8.37D-07
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=2.89D-06 MaxDP=7.17D-05 DE= 1.62D-06 OVMax= 1.67D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.936025646829301 Delta-E= -0.000000104158 Rises=F Damp=F
DIIS: error= 1.52D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.936025646829301 IErMin= 2 ErrMin= 1.52D-05
ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-09 BMatP= 8.37D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.129D-01 0.101D+01
Coeff: -0.129D-01 0.101D+01
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=2.08D-05 MaxDP=4.42D-04 DE=-1.04D-07 OVMax= 2.66D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.936016032226225 Delta-E= 0.000009614603 Rises=F Damp=F
DIIS: error= 9.12D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.936025646829301 IErMin= 2 ErrMin= 1.52D-05
ErrMax= 9.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 5.22D-09
IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01
Coeff-Com: -0.180D-01 0.100D+01 0.168D-01
Coeff-En: 0.000D+00 0.992D+00 0.826D-02
Coeff: -0.448D-02 0.994D+00 0.104D-01
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=1.29D-05 MaxDP=2.73D-04 DE= 9.61D-06 OVMax= 1.65D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.936024344367894 Delta-E= -0.000008312142 Rises=F Damp=F
DIIS: error= 3.36D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.936025646829301 IErMin= 2 ErrMin= 1.52D-05
ErrMax= 3.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-06 BMatP= 5.22D-09
IDIUse=3 WtCom= 3.53D-01 WtEn= 6.47D-01
Coeff-Com: -0.434D-03-0.414D-01-0.609D+00 0.165D+01
Coeff-En: 0.000D+00 0.964D+00 0.000D+00 0.357D-01
Coeff: -0.153D-03 0.609D+00-0.215D+00 0.606D+00
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=5.22D-06 MaxDP=1.10D-04 DE=-8.31D-06 OVMax= 6.68D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.936025526386933 Delta-E= -0.000001182019 Rises=F Damp=F
DIIS: error= 1.03D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 2 EnMin=-0.936025646829301 IErMin= 2 ErrMin= 1.52D-05
ErrMax= 1.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 5.22D-09
IDIUse=3 WtCom= 4.96D-01 WtEn= 5.04D-01
Coeff-Com: -0.194D-03-0.212D-01-0.789D-02-0.427D+00 0.146D+01
Coeff-En: 0.000D+00 0.877D+00 0.000D+00 0.000D+00 0.123D+00
Coeff: -0.960D-04 0.432D+00-0.391D-02-0.212D+00 0.784D+00
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=1.85D-06 MaxDP=3.97D-05 DE=-1.18D-06 OVMax= 2.40D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.936025644667827 Delta-E= -0.000000118281 Rises=F Damp=F
DIIS: error= 2.10D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 2 EnMin=-0.936025646829301 IErMin= 2 ErrMin= 1.52D-05
ErrMax= 2.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-09 BMatP= 5.22D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.195D-03-0.215D-01-0.463D-02-0.473D+00 0.160D+01-0.976D-01
Coeff: -0.195D-03-0.215D-01-0.463D-02-0.473D+00 0.160D+01-0.976D-01
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=4.65D-07 MaxDP=1.02D-05 DE=-1.18D-07 OVMax= 6.02D-05
Cycle 9 Pass 1 IDiag 1:
E=-0.936025649648085 Delta-E= -0.000000004980 Rises=F Damp=F
DIIS: error= 2.14D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin=-0.936025649648085 IErMin= 7 ErrMin= 2.14D-07
ErrMax= 2.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-13 BMatP= 5.22D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.125D-04-0.338D-02 0.289D-01-0.425D+00 0.131D+01-0.930D+00
Coeff-Com: 0.102D+01
Coeff: 0.125D-04-0.338D-02 0.289D-01-0.425D+00 0.131D+01-0.930D+00
Coeff: 0.102D+01
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=2.02D-08 MaxDP=4.75D-07 DE=-4.98D-09 OVMax= 2.67D-06
Cycle 10 Pass 1 IDiag 1:
E=-0.936025649646023 Delta-E= 0.000000000002 Rises=F Damp=F
DIIS: error= 2.18D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 7 EnMin=-0.936025649648085 IErMin= 8 ErrMin= 2.18D-08
ErrMax= 2.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-15 BMatP= 8.02D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.141D-05 0.119D-03 0.105D-02-0.115D-01 0.341D-01-0.289D-01
Coeff-Com: -0.415D-01 0.105D+01
Coeff: -0.141D-05 0.119D-03 0.105D-02-0.115D-01 0.341D-01-0.289D-01
Coeff: -0.415D-01 0.105D+01
Gap= 0.012 Goal= None Shift= 0.000
Gap= 0.012 Goal= None Shift= 0.000
RMSDP=1.53D-09 MaxDP=3.73D-08 DE= 2.06D-12 OVMax= 2.17D-07
SCF Done: E(UB-LYP) = -0.936025649646 A.U. after 10 cycles
NFock= 10 Conv=0.15D-08 -V/T= 2.0807
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.661145297709D-01 PE=-2.176077142335D+00 EE= 2.227434747495D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:06:51 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12368063D+02
**** Warning!!: The smallest alpha delta epsilon is 0.11662591D-01
**** Warning!!: The largest beta MO coefficient is 0.12368063D+02
**** Warning!!: The smallest beta delta epsilon is 0.11662591D-01
Leave Link 801 at Wed Jan 20 14:06:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.290106437604121
Root 2 : 9.557661386503321
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.290030204847273 Change is -0.000076232756848
Root 2 : 9.557553455647779 Change is -0.000107930855542
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.337 Y2= 1.337 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.7888 3.2000 0.1795
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1437 0.0207 0.1637
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -0.9507 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.2571 0.2571 0.1714
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 2.2900 eV 541.41 nm f=0.1795 <S**2>=0.000
1A -> 2A 1.07908
1B -> 2B 1.07908
1A <- 2A -0.81640
1B <- 2B -0.81640
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.851868584478
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.5576 eV 129.72 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70717
1B -> 3B -0.70717
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:06:52 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 61 6.708528
Leave Link 108 at Wed Jan 20 14:06:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.550000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.550000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 79.5802579 79.5802579
Leave Link 202 at Wed Jan 20 14:06:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1490640024 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:06:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:06:52 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:06:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:06:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.937586603710148
Leave Link 401 at Wed Jan 20 14:06:53 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071246.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.935289848225262
DIIS: error= 1.65D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.935289848225262 IErMin= 1 ErrMin= 1.65D-04
ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 1.22D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.341 Goal= None Shift= 0.000
Gap= 1.341 Goal= None Shift= 0.000
RMSDP=2.75D-05 MaxDP=3.70D-04 OVMax= 5.53D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.935290153001886 Delta-E= -0.000000304777 Rises=F Damp=F
DIIS: error= 3.11D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.935290153001886 IErMin= 2 ErrMin= 3.11D-05
ErrMax= 3.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.22D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.569D-01 0.943D+00
Coeff: 0.569D-01 0.943D+00
Gap= 0.011 Goal= None Shift= 0.000
Gap= 0.011 Goal= None Shift= 0.000
RMSDP=2.74D-06 MaxDP=6.88D-05 DE=-3.05D-07 OVMax= 1.25D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.935291713170819 Delta-E= -0.000001560169 Rises=F Damp=F
DIIS: error= 1.34D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.935291713170819 IErMin= 1 ErrMin= 1.34D-04
ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-07 BMatP= 6.25D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.011 Goal= None Shift= 0.000
Gap= 0.011 Goal= None Shift= 0.000
RMSDP=2.74D-06 MaxDP=6.88D-05 DE=-1.56D-06 OVMax= 2.21D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.935291755246017 Delta-E= -0.000000042075 Rises=F Damp=F
DIIS: error= 5.85D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.935291755246017 IErMin= 2 ErrMin= 5.85D-05
ErrMax= 5.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-08 BMatP= 6.25D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.779D-01 0.922D+00
Coeff: 0.779D-01 0.922D+00
Gap= 0.011 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 434658 trying DSYEV.
Gap= 0.011 Goal= None Shift= 0.000
RMSDP=7.75D-05 MaxDP=1.65D-03 DE=-4.21D-08 OVMax= 9.95D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.935157753418992 Delta-E= 0.000134001827 Rises=F Damp=F
DIIS: error= 3.41D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.935291755246017 IErMin= 2 ErrMin= 5.85D-05
ErrMax= 3.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-04 BMatP= 6.28D-08
IDIUse=3 WtCom= 1.46D-01 WtEn= 8.54D-01
Coeff-Com: -0.184D-01 0.100D+01 0.171D-01
Coeff-En: 0.000D+00 0.991D+00 0.919D-02
Coeff: -0.268D-02 0.992D+00 0.104D-01
Gap= 0.011 Goal= None Shift= 0.000
Gap= 0.011 Goal= None Shift= 0.000
RMSDP=4.42D-05 MaxDP=9.39D-04 DE= 1.34D-04 OVMax= 5.67D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.935268165415777 Delta-E= -0.000110411997 Rises=F Damp=F
DIIS: error= 1.44D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.935291755246017 IErMin= 2 ErrMin= 5.85D-05
ErrMax= 1.44D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 6.28D-08
IDIUse=3 WtCom= 2.09D-01 WtEn= 7.91D-01
Coeff-Com: -0.144D-01 0.780D+00-0.147D+00 0.381D+00
Coeff-En: 0.000D+00 0.968D+00 0.000D+00 0.319D-01
Coeff: -0.301D-02 0.929D+00-0.306D-01 0.105D+00
Gap= 0.011 Goal= None Shift= 0.000
Gap= 0.011 Goal= None Shift= 0.000
RMSDP=1.98D-05 MaxDP=4.28D-04 DE=-1.10D-04 OVMax= 2.58D-03
Cycle 7 Pass 1 IDiag 1:
E=-0.935288386664550 Delta-E= -0.000020221249 Rises=F Damp=F
DIIS: error= 5.51D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 2 EnMin=-0.935291755246017 IErMin= 2 ErrMin= 5.85D-05
ErrMax= 5.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-06 BMatP= 6.28D-08
IDIUse=3 WtCom= 2.99D-01 WtEn= 7.01D-01
Coeff-Com: -0.137D-01 0.735D+00-0.989D-01 0.197D+00 0.180D+00
Coeff-En: 0.000D+00 0.910D+00 0.000D+00 0.000D+00 0.905D-01
Coeff: -0.409D-02 0.858D+00-0.296D-01 0.589D-01 0.117D+00
Gap= 0.011 Goal= None Shift= 0.000
Gap= 0.011 Goal= None Shift= 0.000
RMSDP=8.42D-06 MaxDP=1.96D-04 DE=-2.02D-05 OVMax= 1.19D-03
Cycle 8 Pass 1 IDiag 1:
E=-0.935291476106295 Delta-E= -0.000003089442 Rises=F Damp=F
DIIS: error= 1.84D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 2 EnMin=-0.935291755246017 IErMin= 2 ErrMin= 5.85D-05
ErrMax= 1.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-07 BMatP= 6.28D-08
IDIUse=3 WtCom= 4.24D-01 WtEn= 5.76D-01
Coeff-Com: -0.349D-03-0.567D-01 0.247D+00-0.211D+01 0.449D+01-0.157D+01
Coeff-En: 0.000D+00 0.743D+00 0.000D+00 0.000D+00 0.000D+00 0.257D+00
Coeff: -0.148D-03 0.404D+00 0.105D+00-0.896D+00 0.191D+01-0.518D+00
Gap= 0.011 Goal= None Shift= 0.000
Gap= 0.011 Goal= None Shift= 0.000
RMSDP=4.43D-06 MaxDP=1.23D-04 DE=-3.09D-06 OVMax= 7.47D-04
Cycle 9 Pass 1 IDiag 1:
E=-0.935291844788362 Delta-E= -0.000000368682 Rises=F Damp=F
DIIS: error= 4.31D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin=-0.935291844788362 IErMin= 7 ErrMin= 4.31D-05
ErrMax= 4.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-08 BMatP= 6.28D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 7 BigCof= 15.40 CofMax= 10.00 Det=-9.52D-15
Inversion failed. Reducing to 6 matrices.
Coeff-Com: -0.547D-03-0.488D-01 0.419D-01-0.144D+01 0.413D+01-0.168D+01
Coeff: -0.547D-03-0.488D-01 0.419D-01-0.144D+01 0.413D+01-0.168D+01
Gap= 0.011 Goal= None Shift= 0.000
Gap= 0.011 Goal= None Shift= 0.000
RMSDP=3.43D-06 MaxDP=7.75D-05 DE=-3.69D-07 OVMax= 4.73D-04
Cycle 10 Pass 1 IDiag 1:
E=-0.935291794457148 Delta-E= 0.000000050331 Rises=F Damp=F
DIIS: error= 9.94D-08 at cycle 8 NSaved= 7.
NSaved= 7 IEnMin= 6 EnMin=-0.935291844788362 IErMin= 7 ErrMin= 9.94D-08
ErrMax= 9.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-13 BMatP= 2.26D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.153D-04-0.567D-02 0.120D-01-0.117D+00 0.265D+00-0.105D+00
Coeff-Com: 0.951D+00
Coeff: 0.153D-04-0.567D-02 0.120D-01-0.117D+00 0.265D+00-0.105D+00
Coeff: 0.951D+00
Gap= 0.011 Goal= None Shift= 0.000
Gap= 0.011 Goal= None Shift= 0.000
RMSDP=6.78D-09 MaxDP=2.25D-07 DE= 5.03D-08 OVMax= 9.46D-07
Cycle 11 Pass 1 IDiag 1:
E=-0.935291794457033 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.78D-08 at cycle 9 NSaved= 8.
NSaved= 8 IEnMin= 6 EnMin=-0.935291844788362 IErMin= 8 ErrMin= 1.78D-08
ErrMax= 1.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-15 BMatP= 1.21D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.443D-05 0.112D-02-0.241D-02 0.226D-01-0.502D-01 0.199D-01
Coeff-Com: -0.197D+00 0.121D+01
Coeff: -0.443D-05 0.112D-02-0.241D-02 0.226D-01-0.502D-01 0.199D-01
Coeff: -0.197D+00 0.121D+01
Gap= 0.011 Goal= None Shift= 0.000
Gap= 0.011 Goal= None Shift= 0.000
RMSDP=5.58D-10 MaxDP=1.77D-08 DE= 1.14D-13 OVMax= 6.45D-08
SCF Done: E(UB-LYP) = -0.935291794457 A.U. after 11 cycles
NFock= 11 Conv=0.56D-09 -V/T= 2.0775
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.680317776467D-01 PE=-2.172832536152D+00 EE= 2.204449616287D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:06:54 2021, MaxMem= 33554432 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12362357D+02
**** Warning!!: The smallest alpha delta epsilon is 0.10895293D-01
**** Warning!!: The largest beta MO coefficient is 0.12362357D+02
**** Warning!!: The smallest beta delta epsilon is 0.10895293D-01
Leave Link 801 at Wed Jan 20 14:06:55 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.217749994338961
Root 2 : 9.531133609453390
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.217673781944586 Change is -0.000076212394375
Root 2 : 9.531028124522773 Change is -0.000105484930617
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.402 Y2= 1.402 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.7796 3.1672 0.1721
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1380 0.0191 0.1559
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -0.9260 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.2456 0.2456 0.1638
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 2.2177 eV 559.07 nm f=0.1721 <S**2>=0.000
1A -> 2A 1.09407
1B -> 2B 1.09407
1A <- 2A -0.83604
1B <- 2B -0.83604
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.853793779019
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.5310 eV 130.08 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70716
1B -> 3B -0.70716
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:06:56 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 62 6.803014
Leave Link 108 at Wed Jan 20 14:06:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.600000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.600000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 77.3850463 77.3850463
Leave Link 202 at Wed Jan 20 14:06:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1469936691 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:06:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:06:56 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:06:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:06:56 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.936883298128301
Leave Link 401 at Wed Jan 20 14:06:57 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071218.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.934599592386822
DIIS: error= 1.43D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.934599592386822 IErMin= 1 ErrMin= 1.43D-04
ErrMax= 1.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.02D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.43D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.339 Goal= None Shift= 0.000
Gap= 1.339 Goal= None Shift= 0.000
RMSDP=2.43D-05 MaxDP=3.25D-04 OVMax= 5.24D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.934599857342587 Delta-E= -0.000000264956 Rises=F Damp=F
DIIS: error= 2.95D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.934599857342587 IErMin= 2 ErrMin= 2.95D-05
ErrMax= 2.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 1.02D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.612D-01 0.939D+00
Coeff: 0.612D-01 0.939D+00
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=2.62D-06 MaxDP=7.29D-05 DE=-2.65D-07 OVMax= 1.28D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.934604347704018 Delta-E= -0.000004490361 Rises=F Damp=F
DIIS: error= 1.13D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.934604347704018 IErMin= 1 ErrMin= 1.13D-04
ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-07 BMatP= 5.05D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=2.62D-06 MaxDP=7.29D-05 DE=-4.49D-06 OVMax= 3.35D-03
Cycle 4 Pass 1 IDiag 1:
E=-0.934589038781140 Delta-E= 0.000015308923 Rises=F Damp=F
DIIS: error= 1.16D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.934604347704018 IErMin= 1 ErrMin= 1.13D-04
ErrMax= 1.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 5.05D-07
IDIUse=3 WtCom= 2.27D-01 WtEn= 7.73D-01
Coeff-Com: 0.967D+00 0.332D-01
Coeff-En: 0.991D+00 0.939D-02
Coeff: 0.985D+00 0.148D-01
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=2.65D-05 MaxDP=5.63D-04 DE= 1.53D-05 OVMax= 3.39D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.934604405327900 Delta-E= -0.000015366547 Rises=F Damp=F
DIIS: error= 3.18D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.934604405327900 IErMin= 3 ErrMin= 3.18D-05
ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-08 BMatP= 5.05D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.182D-01 0.268D-01 0.991D+00
Coeff: -0.182D-01 0.268D-01 0.991D+00
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=7.20D-07 MaxDP=1.81D-05 DE=-1.54D-05 OVMax= 1.05D-04
Cycle 6 Pass 1 IDiag 1:
E=-0.934604416947162 Delta-E= -0.000000011619 Rises=F Damp=F
DIIS: error= 1.13D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.934604416947162 IErMin= 4 ErrMin= 1.13D-06
ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 1.89D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.128D-02 0.100D-02 0.363D-01 0.964D+00
Coeff: -0.128D-02 0.100D-02 0.363D-01 0.964D+00
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=1.56D-06 MaxDP=3.31D-05 DE=-1.16D-08 OVMax= 2.00D-04
Cycle 7 Pass 1 IDiag 1:
E=-0.934604429578653 Delta-E= -0.000000012631 Rises=F Damp=F
DIIS: error= 1.51D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.934604429578653 IErMin= 4 ErrMin= 1.13D-06
ErrMax= 1.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-09 BMatP= 2.64D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.112D-03-0.862D-03-0.328D-01 0.111D+01-0.802D-01
Coeff: -0.112D-03-0.862D-03-0.328D-01 0.111D+01-0.802D-01
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=1.68D-06 MaxDP=3.53D-05 DE=-1.26D-08 OVMax= 2.15D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.934604416881117 Delta-E= 0.000000012698 Rises=F Damp=F
DIIS: error= 4.50D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.934604429578653 IErMin= 6 ErrMin= 4.50D-08
ErrMax= 4.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.06D-14 BMatP= 2.64D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.195D-04-0.142D-03-0.498D-02 0.113D+00-0.101D-01 0.902D+00
Coeff: 0.195D-04-0.142D-03-0.498D-02 0.113D+00-0.101D-01 0.902D+00
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=4.41D-09 MaxDP=1.40D-07 DE= 1.27D-08 OVMax= 5.14D-07
Cycle 9 Pass 1 IDiag 1:
E=-0.934604416881070 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.00D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 5 EnMin=-0.934604429578653 IErMin= 7 ErrMin= 3.00D-09
ErrMax= 3.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-16 BMatP= 4.06D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.328D-05-0.932D-05-0.341D-03 0.441D-02-0.554D-03 0.110D+00
Coeff-Com: 0.886D+00
Coeff: 0.328D-05-0.932D-05-0.341D-03 0.441D-02-0.554D-03 0.110D+00
Coeff: 0.886D+00
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=2.49D-10 MaxDP=6.60D-09 DE= 4.73D-14 OVMax= 1.20D-08
SCF Done: E(UB-LYP) = -0.934604416881 A.U. after 9 cycles
NFock= 9 Conv=0.25D-09 -V/T= 2.0744
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.698815175935D-01 PE=-2.169696397131D+00 EE= 2.182167936034D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:06:59 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12356857D+02
**** Warning!!: The smallest alpha delta epsilon is 0.10177786D-01
**** Warning!!: The largest beta MO coefficient is 0.12356857D+02
**** Warning!!: The smallest beta delta epsilon is 0.10177786D-01
Leave Link 801 at Wed Jan 20 14:06:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.147507293055909
Root 2 : 9.507406537558470
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.147431103681804 Change is -0.000076189374105
Root 2 : 9.507291401952424 Change is -0.000115135606046
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.469 Y2= 1.469 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.7702 3.1337 0.1649
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1325 0.0176 0.1483
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -0.9014 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.2345 0.2345 0.1564
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 2.1474 eV 577.36 nm f=0.1649 <S**2>=0.000
1A -> 2A 1.10941
1B -> 2B 1.10940
1A <- 2A -0.85594
1B <- 2B -0.85594
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.855687772484
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.5073 eV 130.41 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70715
1B -> 3B -0.70715
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:07:01 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 63 6.897500
Leave Link 108 at Wed Jan 20 14:07:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.650000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.650000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 75.2794296 75.2794296
Leave Link 202 at Wed Jan 20 14:07:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1449800571 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:07:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:07:02 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:07:02 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:07:02 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.936225538976890
Leave Link 401 at Wed Jan 20 14:07:02 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071164.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.933953979866974
DIIS: error= 1.36D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.933953979866974 IErMin= 1 ErrMin= 1.36D-04
ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-07 BMatP= 9.37D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.337 Goal= None Shift= 0.000
Gap= 1.337 Goal= None Shift= 0.000
RMSDP=2.28D-05 MaxDP=3.04D-04 OVMax= 4.96D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.933954217179334 Delta-E= -0.000000237312 Rises=F Damp=F
DIIS: error= 2.78D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.933954217179334 IErMin= 2 ErrMin= 2.78D-05
ErrMax= 2.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 9.37D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.582D-01 0.942D+00
Coeff: 0.582D-01 0.942D+00
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=2.45D-06 MaxDP=6.16D-05 DE=-2.37D-07 OVMax= 1.11D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.933960648675278 Delta-E= -0.000006431496 Rises=F Damp=F
DIIS: error= 1.06D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.933960648675278 IErMin= 1 ErrMin= 1.06D-04
ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-07 BMatP= 4.73D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=2.45D-06 MaxDP=6.16D-05 DE=-6.43D-06 OVMax= 1.24D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.933960705249860 Delta-E= -0.000000056575 Rises=F Damp=F
DIIS: error= 1.87D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.933960705249860 IErMin= 2 ErrMin= 1.87D-05
ErrMax= 1.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.83D-09 BMatP= 4.73D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.352D-02 0.100D+01
Coeff: -0.352D-02 0.100D+01
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=3.10D-05 MaxDP=6.61D-04 DE=-5.66D-08 OVMax= 3.96D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.933938975702938 Delta-E= 0.000021729547 Rises=F Damp=F
DIIS: error= 1.38D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.933960705249860 IErMin= 2 ErrMin= 1.87D-05
ErrMax= 1.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-05 BMatP= 6.83D-09
IDIUse=3 WtCom= 2.12D-01 WtEn= 7.88D-01
Coeff-Com: -0.175D-01 0.100D+01 0.136D-01
Coeff-En: 0.000D+00 0.993D+00 0.674D-02
Coeff: -0.372D-02 0.996D+00 0.820D-02
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=1.87D-05 MaxDP=3.98D-04 DE= 2.17D-05 OVMax= 2.39D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.933957429543324 Delta-E= -0.000018453840 Rises=F Damp=F
DIIS: error= 5.36D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.933960705249860 IErMin= 2 ErrMin= 1.87D-05
ErrMax= 5.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-06 BMatP= 6.83D-09
IDIUse=3 WtCom= 3.02D-01 WtEn= 6.98D-01
Coeff-Com: -0.128D-02 0.305D-01-0.616D+00 0.159D+01
Coeff-En: 0.000D+00 0.973D+00 0.000D+00 0.273D-01
Coeff: -0.387D-03 0.688D+00-0.186D+00 0.498D+00
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=7.87D-06 MaxDP=1.68D-04 DE=-1.85D-05 OVMax= 1.01D-03
Cycle 7 Pass 1 IDiag 1:
E=-0.933960336015624 Delta-E= -0.000002906472 Rises=F Damp=F
DIIS: error= 1.81D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 2 EnMin=-0.933960705249860 IErMin= 2 ErrMin= 1.87D-05
ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-07 BMatP= 6.83D-09
IDIUse=3 WtCom= 4.26D-01 WtEn= 5.74D-01
Coeff-Com: -0.728D-04-0.273D-01 0.482D-04-0.525D+00 0.155D+01
Coeff-En: 0.000D+00 0.912D+00 0.000D+00 0.000D+00 0.881D-01
Coeff: -0.310D-04 0.511D+00 0.205D-04-0.224D+00 0.712D+00
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=2.99D-06 MaxDP=6.65D-05 DE=-2.91D-06 OVMax= 3.98D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.933960685091587 Delta-E= -0.000000349076 Rises=F Damp=F
DIIS: error= 4.74D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 2 EnMin=-0.933960705249860 IErMin= 2 ErrMin= 1.87D-05
ErrMax= 4.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-08 BMatP= 6.83D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.477D-04-0.293D-01 0.161D-01-0.640D+00 0.181D+01-0.160D+00
Coeff: -0.477D-04-0.293D-01 0.161D-01-0.640D+00 0.181D+01-0.160D+00
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=1.03D-06 MaxDP=2.47D-05 DE=-3.49D-07 OVMax= 1.48D-04
Cycle 9 Pass 1 IDiag 1:
E=-0.933960709274831 Delta-E= -0.000000024183 Rises=F Damp=F
DIIS: error= 1.37D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin=-0.933960709274831 IErMin= 7 ErrMin= 1.37D-07
ErrMax= 1.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-13 BMatP= 6.83D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.108D-05-0.193D-02 0.846D-02-0.821D-01 0.200D+00-0.834D-01
Coeff-Com: 0.959D+00
Coeff: -0.108D-05-0.193D-02 0.846D-02-0.821D-01 0.200D+00-0.834D-01
Coeff: 0.959D+00
Gap= 0.010 Goal= None Shift= 0.000
Gap= 0.010 Goal= None Shift= 0.000
RMSDP=9.98D-09 MaxDP=2.65D-07 DE=-2.42D-08 OVMax= 1.43D-06
SCF Done: E(UB-LYP) = -0.933960709275 A.U. after 9 cycles
NFock= 9 Conv=0.10D-07 -V/T= 2.0715
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.716641052421D-01 PE=-2.166660948690D+00 EE= 2.160560770254D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:07:04 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12351730D+02
**** Warning!!: The smallest alpha delta epsilon is 0.95068833D-02
**** Warning!!: The largest beta MO coefficient is 0.12351730D+02
**** Warning!!: The smallest beta delta epsilon is 0.95068832D-02
Leave Link 801 at Wed Jan 20 14:07:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.079320291276187
Root 2 : 9.486402088850248
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.079244197777235 Change is -0.000076093498953
Root 2 : 9.486259377743190 Change is -0.000142711107057
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.539 Y2= 1.539 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.7606 3.0998 0.1579
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1271 0.0162 0.1410
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -0.8768 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.2238 0.2238 0.1492
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 2.0792 eV 596.29 nm f=0.1579 <S**2>=0.000
1A -> 2A 1.12508
1B -> 2B 1.12508
1A <- 2A -0.87610
1B <- 2B -0.87610
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.857549887670
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.4863 eV 130.70 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70713
1B -> 3B -0.70713
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:07:05 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 64 6.991987
Leave Link 108 at Wed Jan 20 14:07:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.700000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.700000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 73.2585976 73.2585976
Leave Link 202 at Wed Jan 20 14:07:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1430208672 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:07:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:07:06 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:07:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:07:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.935610280538435
Leave Link 401 at Wed Jan 20 14:07:07 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071136.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.933350778009274
DIIS: error= 1.40D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.933350778009274 IErMin= 1 ErrMin= 1.40D-04
ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-07 BMatP= 9.59D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.40D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.336 Goal= None Shift= 0.000
Gap= 1.336 Goal= None Shift= 0.000
RMSDP=2.27D-05 MaxDP=3.04D-04 OVMax= 4.67D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.933350996522095 Delta-E= -0.000000218513 Rises=F Damp=F
DIIS: error= 2.59D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.933350996522095 IErMin= 2 ErrMin= 2.59D-05
ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 9.59D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.482D-01 0.952D+00
Coeff: 0.482D-01 0.952D+00
Gap= 0.009 Goal= None Shift= 0.000
Gap= 0.009 Goal= None Shift= 0.000
RMSDP=2.81D-06 MaxDP=9.27D-05 DE=-2.19D-07 OVMax= 2.32D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.933357902801655 Delta-E= -0.000006906280 Rises=F Damp=F
DIIS: error= 1.12D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.933357902801655 IErMin= 1 ErrMin= 1.12D-04
ErrMax= 1.12D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-07 BMatP= 6.23D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.12D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.009 Goal= None Shift= 0.000
Gap= 0.009 Goal= None Shift= 0.000
RMSDP=2.81D-06 MaxDP=9.27D-05 DE=-6.91D-06 OVMax= 1.62D-02
Cycle 4 Pass 1 IDiag 1:
E=-0.932992349474750 Delta-E= 0.000365553327 Rises=F Damp=F
DIIS: error= 5.67D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.933357902801655 IErMin= 1 ErrMin= 1.12D-04
ErrMax= 5.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-04 BMatP= 6.23D-07
IDIUse=3 WtCom= 1.17D-01 WtEn= 8.83D-01
Coeff-Com: 0.987D+00 0.133D-01
Coeff-En: 0.994D+00 0.638D-02
Coeff: 0.993D+00 0.720D-02
Gap= 0.009 Goal= None Shift= 0.000
Gap= 0.009 Goal= None Shift= 0.000
RMSDP=7.22D-05 MaxDP=1.55D-03 DE= 3.66D-04 OVMax= 9.24D-03
Cycle 5 Pass 1 IDiag 1:
E=-0.933292622631360 Delta-E= -0.000300273157 Rises=F Damp=F
DIIS: error= 2.40D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.933357902801655 IErMin= 1 ErrMin= 1.12D-04
ErrMax= 2.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-04 BMatP= 6.23D-07
IDIUse=3 WtCom= 1.69D-01 WtEn= 8.31D-01
Coeff-Com: 0.645D-02-0.728D+00 0.172D+01
Coeff-En: 0.977D+00 0.000D+00 0.235D-01
Coeff: 0.812D+00-0.123D+00 0.311D+00
Gap= 0.009 Goal= None Shift= 0.000
Gap= 0.009 Goal= None Shift= 0.000
RMSDP=3.28D-05 MaxDP=7.20D-04 DE=-3.00D-04 OVMax= 4.30D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.933348608401194 Delta-E= -0.000055985770 Rises=F Damp=F
DIIS: error= 9.20D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 1 EnMin=-0.933357902801655 IErMin= 1 ErrMin= 1.12D-04
ErrMax= 9.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 6.23D-07
IDIUse=3 WtCom= 2.48D-01 WtEn= 7.52D-01
Coeff-Com: -0.542D-02-0.142D+00-0.161D+00 0.131D+01
Coeff-En: 0.930D+00 0.000D+00 0.000D+00 0.704D-01
Coeff: 0.698D+00-0.352D-01-0.398D-01 0.377D+00
Gap= 0.009 Goal= None Shift= 0.000
Gap= 0.009 Goal= None Shift= 0.000
RMSDP=1.75D-05 MaxDP=4.71D-04 DE=-5.60D-05 OVMax= 2.82D-03
Cycle 7 Pass 1 IDiag 1:
E=-0.933357941342348 Delta-E= -0.000009332941 Rises=F Damp=F
DIIS: error= 2.10D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.933357941342348 IErMin= 1 ErrMin= 1.12D-04
ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.97D-07 BMatP= 6.23D-07
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
Coeff-Com: -0.121D-01 0.136D+00-0.124D+01 0.248D+01-0.365D+00
Coeff-En: 0.448D+00 0.000D+00 0.000D+00 0.000D+00 0.552D+00
Coeff: -0.112D-01 0.136D+00-0.124D+01 0.248D+01-0.363D+00
Gap= 0.009 Goal= None Shift= 0.000
Gap= 0.009 Goal= None Shift= 0.000
RMSDP=7.31D-06 MaxDP=2.13D-04 DE=-9.33D-06 OVMax= 1.29D-03
Cycle 8 Pass 1 IDiag 1:
E=-0.933358019417912 Delta-E= -0.000000078076 Rises=F Damp=F
DIIS: error= 2.04D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.933358019417912 IErMin= 6 ErrMin= 2.04D-05
ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-09 BMatP= 4.97D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.750D-04-0.226D-02 0.332D-01-0.491D-01-0.151D-01 0.103D+01
Coeff: -0.750D-04-0.226D-02 0.332D-01-0.491D-01-0.151D-01 0.103D+01
Gap= 0.009 Goal= None Shift= 0.000
Gap= 0.009 Goal= None Shift= 0.000
RMSDP=4.46D-07 MaxDP=1.21D-05 DE=-7.81D-08 OVMax= 7.18D-05
Cycle 9 Pass 1 IDiag 1:
E=-0.933358023527858 Delta-E= -0.000000004110 Rises=F Damp=F
DIIS: error= 1.96D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin=-0.933358023527858 IErMin= 7 ErrMin= 1.96D-08
ErrMax= 1.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.05D-15 BMatP= 6.77D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.168D-04-0.558D-03 0.352D-02-0.564D-02 0.798D-03 0.139D-01
Coeff-Com: 0.988D+00
Coeff: 0.168D-04-0.558D-03 0.352D-02-0.564D-02 0.798D-03 0.139D-01
Coeff: 0.988D+00
Gap= 0.009 Goal= None Shift= 0.000
Gap= 0.009 Goal= None Shift= 0.000
RMSDP=2.51D-09 MaxDP=8.01D-08 DE=-4.11D-09 OVMax= 4.19D-07
SCF Done: E(UB-LYP) = -0.933358023528 A.U. after 9 cycles
NFock= 9 Conv=0.25D-08 -V/T= 2.0687
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.733801847196D-01 PE=-2.163719172499D+00 EE= 2.139600970653D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12347097D+02
**** Warning!!: The smallest alpha delta epsilon is 0.88795829D-02
**** Warning!!: The largest beta MO coefficient is 0.12347096D+02
**** Warning!!: The smallest beta delta epsilon is 0.88795825D-02
Leave Link 801 at Wed Jan 20 14:07:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 2.013133288429613
Root 2 : 9.468006414725368
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001158157362390
Excitation Energies [eV] at current iteration:
Root 1 : 2.013057459286090 Change is -0.000075829143523
Root 2 : 9.467813386509212 Change is -0.000193028216155
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002774306674859
Excitation Energies [eV] at current iteration:
Root 1 : 2.013057459286090 Change is 0.000000000000000
Root 2 : 9.467450301334141 Change is -0.000363085175072
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.013057459286090 Change is 0.000000000000000
Root 2 : 9.467377113714489 Change is -0.000073187619650
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.611 Y2= 1.611 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 6.66D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.7508 3.0653 0.1512
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1219 0.0149 0.1339
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -0.8523 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.2134 0.2134 0.1423
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 2.0131 eV 615.90 nm f=0.1512 <S**2>=0.000
1A -> 2A 1.14112
1B -> 2B 1.14112
1A <- 2A -0.89654
1B <- 2B -0.89654
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.859379519913
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.4674 eV 130.96 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70721
1B -> 3B -0.70721
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:07:10 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 65 7.086473
Leave Link 108 at Wed Jan 20 14:07:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.750000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.750000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 71.3180587 71.3180587
Leave Link 202 at Wed Jan 20 14:07:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1411139223 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:07:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:07:11 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:07:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:07:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.935033998650008
Leave Link 401 at Wed Jan 20 14:07:12 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071136.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.932787514093504
DIIS: error= 1.51D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.932787514093504 IErMin= 1 ErrMin= 1.51D-04
ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-06 BMatP= 1.05D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.335 Goal= None Shift= 0.000
Gap= 1.335 Goal= None Shift= 0.000
RMSDP=2.31D-05 MaxDP=3.11D-04 OVMax= 4.39D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.932787718301331 Delta-E= -0.000000204208 Rises=F Damp=F
DIIS: error= 2.40D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.932787718301331 IErMin= 2 ErrMin= 2.40D-05
ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-08 BMatP= 1.05D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.360D-01 0.964D+00
Coeff: 0.360D-01 0.964D+00
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=1.05D-05 MaxDP=2.76D-04 DE=-2.04D-07 OVMax= 1.32D-03
Cycle 3 Pass 0 IDiag 1:
E=-0.932785307118124 Delta-E= 0.000002411183 Rises=F Damp=F
DIIS: error= 4.62D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.932787718301331 IErMin= 2 ErrMin= 2.40D-05
ErrMax= 4.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-06 BMatP= 1.17D-08
IDIUse=3 WtCom= 3.17D-01 WtEn= 6.83D-01
Coeff-Com: 0.347D-01 0.951D+00 0.144D-01
Coeff-En: 0.000D+00 0.992D+00 0.818D-02
Coeff: 0.110D-01 0.979D+00 0.102D-01
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=8.65D-06 MaxDP=1.86D-04 DE= 2.41D-06 OVMax= 1.11D-03
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E=-0.932793737462189 Delta-E= -0.000008430344 Rises=F Damp=F
DIIS: error= 1.25D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.932793737462189 IErMin= 1 ErrMin= 1.25D-04
ErrMax= 1.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-07 BMatP= 7.36D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.25D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=8.65D-06 MaxDP=1.86D-04 DE=-8.43D-06 OVMax= 1.67D-02
Cycle 5 Pass 1 IDiag 1:
E=-0.932403458381912 Delta-E= 0.000390279080 Rises=F Damp=F
DIIS: error= 5.87D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.932793737462189 IErMin= 1 ErrMin= 1.25D-04
ErrMax= 5.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-04 BMatP= 7.36D-07
IDIUse=3 WtCom= 1.15D-01 WtEn= 8.85D-01
Coeff-Com: 0.987D+00 0.126D-01
Coeff-En: 0.994D+00 0.594D-02
Coeff: 0.993D+00 0.670D-02
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=7.46D-05 MaxDP=1.60D-03 DE= 3.90D-04 OVMax= 9.54D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.932724309547495 Delta-E= -0.000320851166 Rises=F Damp=F
DIIS: error= 2.48D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.932793737462189 IErMin= 1 ErrMin= 1.25D-04
ErrMax= 2.48D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-04 BMatP= 7.36D-07
IDIUse=3 WtCom= 1.67D-01 WtEn= 8.33D-01
Coeff-Com: 0.669D-02-0.726D+00 0.172D+01
Coeff-En: 0.978D+00 0.000D+00 0.220D-01
Coeff: 0.816D+00-0.121D+00 0.306D+00
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=3.38D-05 MaxDP=7.56D-04 DE=-3.21D-04 OVMax= 4.50D-03
Cycle 7 Pass 1 IDiag 1:
E=-0.932783869169629 Delta-E= -0.000059559622 Rises=F Damp=F
DIIS: error= 9.57D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 1 EnMin=-0.932793737462189 IErMin= 1 ErrMin= 1.25D-04
ErrMax= 9.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 7.36D-07
IDIUse=3 WtCom= 2.44D-01 WtEn= 7.56D-01
Coeff-Com: -0.588D-05-0.352D+00 0.517D+00 0.835D+00
Coeff-En: 0.934D+00 0.000D+00 0.000D+00 0.662D-01
Coeff: 0.706D+00-0.860D-01 0.126D+00 0.254D+00
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=1.87D-05 MaxDP=5.19D-04 DE=-5.96D-05 OVMax= 3.10D-03
Cycle 8 Pass 1 IDiag 1:
E=-0.932793948991014 Delta-E= -0.000010079821 Rises=F Damp=F
DIIS: error= 2.26D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.932793948991014 IErMin= 1 ErrMin= 1.25D-04
ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-07 BMatP= 7.36D-07
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03
Coeff-Com: -0.120D-01 0.161D+00-0.140D+01 0.276D+01-0.513D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.120D-01 0.160D+00-0.139D+01 0.276D+01-0.509D+00
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=9.33D-06 MaxDP=2.67D-04 DE=-1.01D-05 OVMax= 1.61D-03
Cycle 9 Pass 1 IDiag 1:
E=-0.932793837117137 Delta-E= 0.000000111874 Rises=F Damp=F
DIIS: error= 4.77D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 5 EnMin=-0.932793948991014 IErMin= 6 ErrMin= 4.77D-05
ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-08 BMatP= 5.30D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.136D-04-0.721D-02 0.628D-01-0.664D-01-0.303D-01 0.104D+01
Coeff: -0.136D-04-0.721D-02 0.628D-01-0.664D-01-0.303D-01 0.104D+01
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=1.05D-06 MaxDP=2.87D-05 DE= 1.12D-07 OVMax= 1.71D-04
Cycle 10 Pass 1 IDiag 1:
E=-0.932793859045104 Delta-E= -0.000000021928 Rises=F Damp=F
DIIS: error= 7.14D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 5 EnMin=-0.932793948991014 IErMin= 7 ErrMin= 7.14D-07
ErrMax= 7.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-12 BMatP= 3.65D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.160D-04-0.326D-03 0.119D-02-0.262D-02 0.114D-02-0.124D-01
Coeff-Com: 0.101D+01
Coeff: 0.160D-04-0.326D-03 0.119D-02-0.262D-02 0.114D-02-0.124D-01
Coeff: 0.101D+01
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=1.43D-08 MaxDP=3.74D-07 DE=-2.19D-08 OVMax= 1.98D-06
Cycle 11 Pass 1 IDiag 1:
E=-0.932793859050657 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 5.91D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 5 EnMin=-0.932793948991014 IErMin= 8 ErrMin= 5.91D-08
ErrMax= 5.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-14 BMatP= 9.04D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.419D-05 0.213D-03-0.144D-02 0.191D-02 0.105D-03-0.120D-01
Coeff-Com: -0.140D+00 0.115D+01
Coeff: -0.419D-05 0.213D-03-0.144D-02 0.191D-02 0.105D-03-0.120D-01
Coeff: -0.140D+00 0.115D+01
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=1.90D-09 MaxDP=4.88D-08 DE=-5.55D-12 OVMax= 2.56D-07
SCF Done: E(UB-LYP) = -0.932793859051 A.U. after 11 cycles
NFock= 11 Conv=0.19D-08 -V/T= 2.0660
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.750306831640D-01 PE=-2.160864690483D+00 EE= 2.119262259774D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:07:14 2021, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12343040D+02
**** Warning!!: The smallest alpha delta epsilon is 0.82930439D-02
**** Warning!!: The largest beta MO coefficient is 0.12343040D+02
**** Warning!!: The smallest beta delta epsilon is 0.82930439D-02
Leave Link 801 at Wed Jan 20 14:07:14 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 1.948891520838796
Root 2 : 9.451392440275976
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.948816214676872 Change is -0.000075306161924
Root 2 : 9.451353342168096 Change is -0.000039098107881
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.686 Y2= 1.686 X2-Y2-1= 2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.7408 3.0304 0.1447
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1168 0.0136 0.1270
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -0.8279 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.2034 0.2034 0.1356
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 1.9488 eV 636.20 nm f=0.1447 <S**2>=0.000
1A -> 2A 1.15751
1B -> 2B 1.15751
1A <- 2A -0.91726
1B <- 2B -0.91726
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.861176177838
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.4514 eV 131.18 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70717
1B -> 3B -0.70717
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:07:15 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 66 7.180959
Leave Link 108 at Wed Jan 20 14:07:15 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.800000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.800000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 69.4536150 69.4536150
Leave Link 202 at Wed Jan 20 14:07:15 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1392571602 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:07:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.79D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:07:16 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:07:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:07:16 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.934493694549223
Leave Link 401 at Wed Jan 20 14:07:16 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071136.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.932261516547950
DIIS: error= 1.59D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.932261516547950 IErMin= 1 ErrMin= 1.59D-04
ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 1.16D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.59D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.335 Goal= None Shift= 0.000
Gap= 1.335 Goal= None Shift= 0.000
RMSDP=2.30D-05 MaxDP=3.10D-04 OVMax= 4.11D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.932261707185814 Delta-E= -0.000000190638 Rises=F Damp=F
DIIS: error= 2.22D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.932261707185814 IErMin= 2 ErrMin= 2.22D-05
ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-09 BMatP= 1.16D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.244D-01 0.976D+00
Coeff: 0.244D-01 0.976D+00
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=5.49D-06 MaxDP=1.61D-04 DE=-1.91D-07 OVMax= 6.58D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.932265185670252 Delta-E= -0.000003478484 Rises=F Damp=F
DIIS: error= 2.30D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.932265185670252 IErMin= 1 ErrMin= 2.30D-04
ErrMax= 2.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-06 BMatP= 1.75D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.30D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=5.49D-06 MaxDP=1.61D-04 DE=-3.48D-06 OVMax= 5.94D-02
Cycle 4 Pass 1 IDiag 1:
E=-0.927313741554190 Delta-E= 0.004951444116 Rises=F Damp=F
DIIS: error= 2.08D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.932265185670252 IErMin= 1 ErrMin= 2.30D-04
ErrMax= 2.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.93D-03 BMatP= 1.75D-06
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.995D+00 0.534D-02
Coeff: 0.995D+00 0.534D-02
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=2.25D-04 MaxDP=4.85D-03 DE= 4.95D-03 OVMax= 2.88D-02
Cycle 5 Pass 1 IDiag 1:
E=-0.930974819632809 Delta-E= -0.003661078079 Rises=F Damp=F
DIIS: error= 1.07D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.932265185670252 IErMin= 1 ErrMin= 2.30D-04
ErrMax= 1.07D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-03 BMatP= 1.75D-06
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.984D+00 0.000D+00 0.158D-01
Coeff: 0.984D+00 0.000D+00 0.158D-01
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=1.19D-04 MaxDP=2.57D-03 DE=-3.66D-03 OVMax= 1.53D-02
Cycle 6 Pass 1 IDiag 1:
E=-0.931954298754270 Delta-E= -0.000979479121 Rises=F Damp=F
DIIS: error= 5.26D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 1 EnMin=-0.932265185670252 IErMin= 1 ErrMin= 2.30D-04
ErrMax= 5.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.05D-04 BMatP= 1.75D-06
IDIUse=3 WtCom= 1.21D-01 WtEn= 8.79D-01
Coeff-Com: -0.162D-01 0.355D+00-0.200D+01 0.266D+01
Coeff-En: 0.963D+00 0.000D+00 0.000D+00 0.370D-01
Coeff: 0.844D+00 0.430D-01-0.243D+00 0.355D+00
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=7.19D-05 MaxDP=1.55D-03 DE=-9.79D-04 OVMax= 9.22D-03
Cycle 7 Pass 1 IDiag 1:
E=-0.932221880245546 Delta-E= -0.000267581491 Rises=F Damp=F
DIIS: error= 1.98D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 1 EnMin=-0.932265185670252 IErMin= 1 ErrMin= 2.30D-04
ErrMax= 1.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-05 BMatP= 1.75D-06
IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01
Coeff-Com: -0.138D-01 0.122D+00-0.534D+00 0.108D+00 0.132D+01
Coeff-En: 0.899D+00 0.000D+00 0.000D+00 0.000D+00 0.101D+00
Coeff: 0.732D+00 0.223D-01-0.980D-01 0.198D-01 0.324D+00
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=3.26D-05 MaxDP=7.35D-04 DE=-2.68D-04 OVMax= 4.37D-03
Cycle 8 Pass 1 IDiag 1:
E=-0.932263210364009 Delta-E= -0.000041330118 Rises=F Damp=F
DIIS: error= 5.03D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 1 EnMin=-0.932265185670252 IErMin= 1 ErrMin= 2.30D-04
ErrMax= 5.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-06 BMatP= 1.75D-06
IDIUse=3 WtCom= 3.08D-01 WtEn= 6.92D-01
Coeff-Com: -0.117D-01-0.995D-01 0.929D+00-0.272D+01 0.339D+01-0.483D+00
Coeff-En: 0.673D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.327D+00
Coeff: 0.462D+00-0.307D-01 0.286D+00-0.840D+00 0.104D+01 0.768D-01
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=1.58D-05 MaxDP=4.45D-04 DE=-4.13D-05 OVMax= 2.65D-03
Cycle 9 Pass 1 IDiag 1:
E=-0.932265804016388 Delta-E= -0.000002593652 Rises=F Damp=F
DIIS: error= 2.50D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin=-0.932265804016388 IErMin= 1 ErrMin= 2.30D-04
ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.81D-07 BMatP= 1.75D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03
Large coefficients: NSaved= 7 BigCof= 27.84 CofMax= 10.00 Det=-5.75D-13
Inversion failed. Reducing to 6 matrices.
EnCoef did 100 forward-backward iterations
Coeff-Com: -0.115D-01 0.588D+00-0.331D+01 0.649D+01-0.331D+01 0.553D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.692D-01 0.893D-02 0.922D+00
Coeff: -0.115D-01 0.587D+00-0.330D+01 0.648D+01-0.330D+01 0.554D+00
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=8.78D-06 MaxDP=2.56D-04 DE=-2.59D-06 OVMax= 1.53D-03
Cycle 10 Pass 1 IDiag 1:
E=-0.932264307640266 Delta-E= 0.000001496376 Rises=F Damp=F
DIIS: error= 3.75D-04 at cycle 8 NSaved= 7.
NSaved= 7 IEnMin= 6 EnMin=-0.932265804016388 IErMin= 1 ErrMin= 2.30D-04
ErrMax= 3.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 6.81D-07
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03
EnCoef did 100 forward-backward iterations
Rare condition: small coef for last iteration: 0.693D-15
Coeff-Com: 0.219D-03-0.265D-02-0.683D-01 0.558D+00-0.628D+00 0.662D-01
Coeff-Com: 0.107D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.433D+00 0.000D+00
Coeff-En: 0.567D+00
Coeff: 0.219D-03-0.265D-02-0.683D-01 0.558D+00-0.628D+00 0.662D-01
Coeff: 0.107D+01
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=8.42D-06 MaxDP=1.91D-04 DE= 1.50D-06 OVMax= 1.13D-03
Cycle 11 Pass 1 IDiag 1:
E=-0.932265851571579 Delta-E= -0.000001543931 Rises=F Damp=F
DIIS: error= 1.37D-05 at cycle 9 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin=-0.932265851571579 IErMin= 8 ErrMin= 1.37D-05
ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 6.81D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.238D-04 0.102D-02-0.845D-02 0.295D-01-0.286D-01 0.216D-02
Coeff-Com: 0.629D-01 0.941D+00
Coeff: 0.238D-04 0.102D-02-0.845D-02 0.295D-01-0.286D-01 0.216D-02
Coeff: 0.629D-01 0.941D+00
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=3.06D-07 MaxDP=6.63D-06 DE=-1.54D-06 OVMax= 3.92D-05
Cycle 12 Pass 1 IDiag 1:
E=-0.932265853671203 Delta-E= -0.000000002100 Rises=F Damp=F
DIIS: error= 3.12D-07 at cycle 10 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin=-0.932265853671203 IErMin= 9 ErrMin= 3.12D-07
ErrMax= 3.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-12 BMatP= 3.40D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.435D-05-0.162D-03 0.821D-03-0.758D-03 0.242D-03 0.491D-03
Coeff-Com: -0.986D-02-0.320D+00 0.133D+01
Coeff: -0.435D-05-0.162D-03 0.821D-03-0.758D-03 0.242D-03 0.491D-03
Coeff: -0.986D-02-0.320D+00 0.133D+01
Gap= 0.008 Goal= None Shift= 0.000
Gap= 0.008 Goal= None Shift= 0.000
RMSDP=9.73D-09 MaxDP=2.19D-07 DE=-2.10D-09 OVMax= 1.25D-06
SCF Done: E(UB-LYP) = -0.932265853671 A.U. after 12 cycles
NFock= 12 Conv=0.97D-08 -V/T= 2.0635
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.766167551139D-01 PE=-2.158091787794D+00 EE= 2.099520188535D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12341389D+02
**** Warning!!: The smallest alpha delta epsilon is 0.77445881D-02
**** Warning!!: The largest beta MO coefficient is 0.12341389D+02
**** Warning!!: The smallest beta delta epsilon is 0.77445881D-02
Leave Link 801 at Wed Jan 20 14:07:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 1.886540994483296
Root 2 : 9.437888879500569
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001133225252944
Excitation Energies [eV] at current iteration:
Root 1 : 1.886466538040872 Change is -0.000074456442424
Root 2 : 9.437770093269920 Change is -0.000118786230651
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.004712806569103
Excitation Energies [eV] at current iteration:
Root 1 : 1.886466538040872 Change is 0.000000000000000
Root 2 : 9.437373278440251 Change is -0.000396814829669
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.886466538040872 Change is 0.000000000000000
Root 2 : 9.437331207607308 Change is -0.000042070832942
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.764 Y2= 1.764 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-2.22D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.7306 2.9951 0.1384
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1119 0.0125 0.1204
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -0.8036 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.1937 0.1937 0.1291
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 1.8865 eV 657.23 nm f=0.1384 <S**2>=0.000
1A -> 2A 1.17427
1B -> 2B 1.17427
1A <- 2A -0.93827
1B <- 2B -0.93827
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.862939481014
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.4373 eV 131.38 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70725
1B -> 3B -0.70725
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:07:21 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 67 7.275446
Leave Link 108 at Wed Jan 20 14:07:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.850000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.850000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 67.6613392 67.6613392
Leave Link 202 at Wed Jan 20 14:07:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1374486256 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:07:21 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:07:21 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:07:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:07:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.933987606181922
Leave Link 401 at Wed Jan 20 14:07:22 2021, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071136.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.931770032956069
DIIS: error= 1.56D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.931770032956069 IErMin= 1 ErrMin= 1.56D-04
ErrMax= 1.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 1.20D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.334 Goal= None Shift= 0.000
Gap= 1.334 Goal= None Shift= 0.000
RMSDP=2.15D-05 MaxDP=2.87D-04 OVMax= 3.87D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.931770203597549 Delta-E= -0.000000170641 Rises=F Damp=F
DIIS: error= 2.04D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.931770203597549 IErMin= 2 ErrMin= 2.04D-05
ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 1.20D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.191D-01 0.981D+00
Coeff: 0.191D-01 0.981D+00
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=2.83D-05 MaxDP=6.57D-04 DE=-1.71D-07 OVMax= 3.61D-03
Cycle 3 Pass 0 IDiag 1:
E=-0.931751740137154 Delta-E= 0.000018463460 Rises=F Damp=F
DIIS: error= 1.28D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.931770203597549 IErMin= 2 ErrMin= 2.04D-05
ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-05 BMatP= 1.15D-08
IDIUse=3 WtCom= 2.18D-01 WtEn= 7.82D-01
Coeff-Com: 0.162D-01 0.973D+00 0.104D-01
Coeff-En: 0.000D+00 0.995D+00 0.544D-02
Coeff: 0.353D-02 0.990D+00 0.652D-02
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=1.78D-05 MaxDP=3.83D-04 DE= 1.85D-05 OVMax= 2.27D-03
Cycle 4 Pass 0 IDiag 1:
E=-0.931767744417453 Delta-E= -0.000016004280 Rises=F Damp=F
DIIS: error= 4.69D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.931770203597549 IErMin= 2 ErrMin= 2.04D-05
ErrMax= 4.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.01D-06 BMatP= 1.15D-08
IDIUse=3 WtCom= 3.16D-01 WtEn= 6.84D-01
Coeff-Com: -0.328D-02 0.159D+00-0.484D+00 0.133D+01
Coeff-En: 0.000D+00 0.976D+00 0.000D+00 0.240D-01
Coeff: -0.104D-02 0.718D+00-0.153D+00 0.436D+00
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=7.73D-06 MaxDP=1.70D-04 DE=-1.60D-05 OVMax= 9.88D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 5 Pass 1 IDiag 1:
E=-0.931771561375029 Delta-E= -0.000003816958 Rises=F Damp=F
DIIS: error= 1.35D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.931771561375029 IErMin= 1 ErrMin= 1.35D-04
ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-06 BMatP= 1.11D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=7.73D-06 MaxDP=1.70D-04 DE=-3.82D-06 OVMax= 3.17D-02
Cycle 6 Pass 1 IDiag 1:
E=-0.930350003792161 Delta-E= 0.001421557583 Rises=F Damp=F
DIIS: error= 1.12D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.931771561375029 IErMin= 1 ErrMin= 1.35D-04
ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-03 BMatP= 1.11D-06
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.995D+00 0.505D-02
Coeff: 0.995D+00 0.505D-02
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=1.23D-04 MaxDP=2.66D-03 DE= 1.42D-03 OVMax= 1.58D-02
Cycle 7 Pass 1 IDiag 1:
E=-0.931419617468677 Delta-E= -0.001069613677 Rises=F Damp=F
DIIS: error= 5.60D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.931771561375029 IErMin= 1 ErrMin= 1.35D-04
ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-04 BMatP= 1.11D-06
IDIUse=3 WtCom= 1.18D-01 WtEn= 8.82D-01
Coeff-Com: 0.194D+00-0.797D+00 0.160D+01
Coeff-En: 0.985D+00 0.000D+00 0.152D-01
Coeff: 0.892D+00-0.940D-01 0.202D+00
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=6.78D-05 MaxDP=1.46D-03 DE=-1.07D-03 OVMax= 8.67D-03
Cycle 8 Pass 1 IDiag 1:
E=-0.931702002855329 Delta-E= -0.000282385387 Rises=F Damp=F
DIIS: error= 2.49D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 1 EnMin=-0.931771561375029 IErMin= 1 ErrMin= 1.35D-04
ErrMax= 2.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 1.11D-06
IDIUse=3 WtCom= 1.67D-01 WtEn= 8.33D-01
Coeff-Com: -0.157D-01 0.248D+00-0.151D+01 0.228D+01
Coeff-En: 0.960D+00 0.000D+00 0.000D+00 0.396D-01
Coeff: 0.798D+00 0.413D-01-0.252D+00 0.414D+00
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=3.55D-05 MaxDP=7.78D-04 DE=-2.82D-04 OVMax= 4.59D-03
Cycle 9 Pass 1 IDiag 1:
E=-0.931763367089077 Delta-E= -0.000061364234 Rises=F Damp=F
DIIS: error= 8.70D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 1 EnMin=-0.931771561375029 IErMin= 1 ErrMin= 1.35D-04
ErrMax= 8.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-05 BMatP= 1.11D-06
IDIUse=3 WtCom= 2.53D-01 WtEn= 7.47D-01
Coeff-Com: -0.157D-01 0.252D+00-0.154D+01 0.234D+01-0.345D-01
Coeff-En: 0.884D+00 0.000D+00 0.000D+00 0.000D+00 0.116D+00
Coeff: 0.656D+00 0.637D-01-0.390D+00 0.593D+00 0.778D-01
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=1.88D-05 MaxDP=4.28D-04 DE=-6.14D-05 OVMax= 2.54D-03
Cycle 10 Pass 1 IDiag 1:
E=-0.931771788456913 Delta-E= -0.000008421368 Rises=F Damp=F
DIIS: error= 1.68D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.931771788456913 IErMin= 6 ErrMin= 1.68D-05
ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-09 BMatP= 1.11D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.158D-01 0.188D+00-0.948D+00 0.726D+00 0.161D+01-0.555D+00
Coeff: -0.158D-01 0.188D+00-0.948D+00 0.726D+00 0.161D+01-0.555D+00
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=3.70D-06 MaxDP=1.02D-04 DE=-8.42D-06 OVMax= 5.98D-04
Cycle 11 Pass 1 IDiag 1:
E=-0.931771495897321 Delta-E= 0.000000292560 Rises=F Damp=F
DIIS: error= 1.62D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 6 EnMin=-0.931771788456913 IErMin= 6 ErrMin= 1.68D-05
ErrMax= 1.62D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-07 BMatP= 4.70D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.305D-03 0.169D-02-0.135D-01-0.451D-02 0.282D+00-0.375D+00
Coeff-Com: 0.111D+01
Coeff: 0.305D-03 0.169D-02-0.135D-01-0.451D-02 0.282D+00-0.375D+00
Coeff: 0.111D+01
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=3.49D-06 MaxDP=8.31D-05 DE= 2.93D-07 OVMax= 4.94D-04
Cycle 12 Pass 1 IDiag 1:
E=-0.931771777634706 Delta-E= -0.000000281737 Rises=F Damp=F
DIIS: error= 4.91D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 6 EnMin=-0.931771788456913 IErMin= 8 ErrMin= 4.91D-07
ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-12 BMatP= 4.70D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.913D-05 0.492D-04-0.236D-03 0.516D-04 0.764D-03-0.136D-02
Coeff-Com: 0.316D-02 0.998D+00
Coeff: 0.913D-05 0.492D-04-0.236D-03 0.516D-04 0.764D-03-0.136D-02
Coeff: 0.316D-02 0.998D+00
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=1.20D-08 MaxDP=2.80D-07 DE=-2.82D-07 OVMax= 1.60D-06
Cycle 13 Pass 1 IDiag 1:
E=-0.931771777637327 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 6.20D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 6 EnMin=-0.931771788456913 IErMin= 9 ErrMin= 6.20D-08
ErrMax= 6.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-14 BMatP= 4.33D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.289D-05-0.257D-04 0.138D-03-0.153D-05-0.117D-02 0.157D-02
Coeff-Com: -0.435D-02-0.171D+00 0.118D+01
Coeff: -0.289D-05-0.257D-04 0.138D-03-0.153D-05-0.117D-02 0.157D-02
Coeff: -0.435D-02-0.171D+00 0.118D+01
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=1.81D-09 MaxDP=4.18D-08 DE=-2.62D-12 OVMax= 2.35D-07
SCF Done: E(UB-LYP) = -0.931771777637 A.U. after 13 cycles
NFock= 13 Conv=0.18D-08 -V/T= 2.0611
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.781397400737D-01 PE=-2.155395269212D+00 EE= 2.080351258930D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:07:25 2021, MaxMem= 33554432 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12343924D+02
**** Warning!!: The smallest alpha delta epsilon is 0.72317046D-02
**** Warning!!: The largest beta MO coefficient is 0.12343924D+02
**** Warning!!: The smallest beta delta epsilon is 0.72317045D-02
Leave Link 801 at Wed Jan 20 14:07:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 1.826029498482987
Root 2 : 9.425847307244640
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.825956260728682 Change is -0.000073237754305
Root 2 : 9.425828758422698 Change is -0.000018548821941
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.845 Y2= 1.845 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.7203 2.9594 0.1324
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1071 0.0115 0.1140
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -0.7794 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.1843 0.1843 0.1229
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 1.8260 eV 679.01 nm f=0.1324 <S**2>=0.000
1A -> 2A 1.19141
1B -> 2B 1.19141
1A <- 2A -0.95960
1B <- 2B -0.95960
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.864669116851
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.4258 eV 131.54 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70719
1B -> 3B -0.70719
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:07:26 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 68 7.369932
Leave Link 108 at Wed Jan 20 14:07:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.900000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.900000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 65.9375543 65.9375543
Leave Link 202 at Wed Jan 20 14:07:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1356864637 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:07:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:07:27 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:07:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:07:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Harris En=-0.933512999185753
Leave Link 401 at Wed Jan 20 14:07:28 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071136.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.931310376898966
DIIS: error= 1.55D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.931310376898966 IErMin= 1 ErrMin= 1.55D-04
ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.12D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.334 Goal= None Shift= 0.000
Gap= 1.334 Goal= None Shift= 0.000
RMSDP=1.83D-05 MaxDP=2.33D-04 OVMax= 3.62D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.931310526107085 Delta-E= -0.000000149208 Rises=F Damp=F
DIIS: error= 1.89D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.931310526107085 IErMin= 2 ErrMin= 1.89D-05
ErrMax= 1.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-09 BMatP= 1.12D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.124D-01 0.988D+00
Coeff: 0.124D-01 0.988D+00
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=5.49D-06 MaxDP=1.57D-04 DE=-1.49D-07 OVMax= 6.69D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.931308838915441 Delta-E= 0.000001687192 Rises=F Damp=F
DIIS: error= 2.37D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.931308838915441 IErMin= 1 ErrMin= 2.37D-04
ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 1.87D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.37D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=5.49D-06 MaxDP=1.57D-04 DE= 1.69D-06 OVMax= 7.00D-02
Cycle 4 Pass 1 IDiag 1:
E=-0.924364785564446 Delta-E= 0.006944053351 Rises=F Damp=F
DIIS: error= 2.47D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.931308838915441 IErMin= 1 ErrMin= 2.37D-04
ErrMax= 2.47D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-02 BMatP= 1.87D-06
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.995D+00 0.455D-02
Coeff: 0.995D+00 0.455D-02
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=2.61D-04 MaxDP=5.63D-03 DE= 6.94D-03 OVMax= 3.33D-02
Cycle 5 Pass 1 IDiag 1:
E=-0.929423000802956 Delta-E= -0.005058215239 Rises=F Damp=F
DIIS: error= 1.30D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.931308838915441 IErMin= 1 ErrMin= 2.37D-04
ErrMax= 1.30D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-03 BMatP= 1.87D-06
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.987D+00 0.000D+00 0.133D-01
Coeff: 0.987D+00 0.000D+00 0.133D-01
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=1.42D-04 MaxDP=3.08D-03 DE=-5.06D-03 OVMax= 1.82D-02
Cycle 6 Pass 1 IDiag 1:
E=-0.930844422070709 Delta-E= -0.001421421268 Rises=F Damp=F
DIIS: error= 6.45D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 1 EnMin=-0.931308838915441 IErMin= 1 ErrMin= 2.37D-04
ErrMax= 6.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-04 BMatP= 1.87D-06
IDIUse=3 WtCom= 1.11D-01 WtEn= 8.89D-01
Coeff-Com: -0.185D-01 0.385D+00-0.209D+01 0.272D+01
Coeff-En: 0.969D+00 0.000D+00 0.000D+00 0.311D-01
Coeff: 0.860D+00 0.426D-01-0.231D+00 0.329D+00
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=8.84D-05 MaxDP=1.91D-03 DE=-1.42D-03 OVMax= 1.13D-02
Cycle 7 Pass 1 IDiag 1:
E=-0.931246156333527 Delta-E= -0.000401734263 Rises=F Damp=F
DIIS: error= 2.38D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 1 EnMin=-0.931308838915441 IErMin= 1 ErrMin= 2.37D-04
ErrMax= 2.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-04 BMatP= 1.87D-06
IDIUse=3 WtCom= 1.70D-01 WtEn= 8.30D-01
Coeff-Com: -0.158D-01-0.225D-01 0.368D+00-0.143D+01 0.210D+01
Coeff-En: 0.913D+00 0.000D+00 0.000D+00 0.000D+00 0.870D-01
Coeff: 0.755D+00-0.382D-02 0.626D-01-0.243D+00 0.429D+00
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=3.49D-05 MaxDP=7.84D-04 DE=-4.02D-04 OVMax= 4.64D-03
Cycle 8 Pass 1 IDiag 1:
E=-0.931302845814420 Delta-E= -0.000056689481 Rises=F Damp=F
DIIS: error= 7.88D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 1 EnMin=-0.931308838915441 IErMin= 1 ErrMin= 2.37D-04
ErrMax= 7.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.87D-06
IDIUse=3 WtCom= 2.63D-01 WtEn= 7.37D-01
Coeff-Com: -0.156D-01-0.700D-01 0.693D+00-0.213D+01 0.281D+01-0.290D+00
Coeff-En: 0.765D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.235D+00
Coeff: 0.560D+00-0.184D-01 0.182D+00-0.559D+00 0.739D+00 0.969D-01
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=1.71D-05 MaxDP=4.51D-04 DE=-5.67D-05 OVMax= 2.67D-03
Cycle 9 Pass 1 IDiag 1:
E=-0.931309681301525 Delta-E= -0.000006835487 Rises=F Damp=F
DIIS: error= 6.47D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin=-0.931309681301525 IErMin= 7 ErrMin= 6.47D-05
ErrMax= 6.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-08 BMatP= 1.87D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 7 BigCof= 27.26 CofMax= 10.00 Det=-2.75D-13
Inversion failed. Reducing to 6 matrices.
Coeff-Com: -0.170D-01 0.108D+00-0.464D+00 0.103D+00 0.173D+01-0.465D+00
Coeff: -0.170D-01 0.108D+00-0.464D+00 0.103D+00 0.173D+01-0.465D+00
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=6.97D-06 MaxDP=2.10D-04 DE=-6.84D-06 OVMax= 1.24D-03
Cycle 10 Pass 1 IDiag 1:
E=-0.931309193642907 Delta-E= 0.000000487659 Rises=F Damp=F
DIIS: error= 1.74D-04 at cycle 8 NSaved= 7.
NSaved= 7 IEnMin= 6 EnMin=-0.931309681301525 IErMin= 6 ErrMin= 6.47D-05
ErrMax= 1.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.45D-07 BMatP= 6.30D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.385D-03-0.274D-03-0.376D-01 0.310D+00-0.401D+00 0.702D-01
Coeff-Com: 0.106D+01
Coeff: 0.385D-03-0.274D-03-0.376D-01 0.310D+00-0.401D+00 0.702D-01
Coeff: 0.106D+01
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=4.00D-06 MaxDP=9.01D-05 DE= 4.88D-07 OVMax= 5.31D-04
Cycle 11 Pass 1 IDiag 1:
E=-0.931309525571572 Delta-E= -0.000000331929 Rises=F Damp=F
DIIS: error= 1.14D-05 at cycle 9 NSaved= 8.
NSaved= 8 IEnMin= 6 EnMin=-0.931309681301525 IErMin= 8 ErrMin= 1.14D-05
ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-09 BMatP= 6.30D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.220D-04 0.363D-04 0.633D-03-0.601D-02 0.522D-02-0.203D-02
Coeff-Com: 0.308D-01 0.971D+00
Coeff: 0.220D-04 0.363D-04 0.633D-03-0.601D-02 0.522D-02-0.203D-02
Coeff: 0.308D-01 0.971D+00
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=2.54D-07 MaxDP=5.53D-06 DE=-3.32D-07 OVMax= 3.25D-05
Cycle 12 Pass 1 IDiag 1:
E=-0.931309527019606 Delta-E= -0.000000001448 Rises=F Damp=F
DIIS: error= 3.29D-07 at cycle 10 NSaved= 9.
NSaved= 9 IEnMin= 6 EnMin=-0.931309681301525 IErMin= 9 ErrMin= 3.29D-07
ErrMax= 3.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-12 BMatP= 2.37D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.327D-05-0.353D-04 0.272D-03-0.106D-02 0.139D-02-0.163D-03
Coeff-Com: -0.674D-02-0.575D-01 0.106D+01
Coeff: -0.327D-05-0.353D-04 0.272D-03-0.106D-02 0.139D-02-0.163D-03
Coeff: -0.674D-02-0.575D-01 0.106D+01
Gap= 0.007 Goal= None Shift= 0.000
Gap= 0.007 Goal= None Shift= 0.000
RMSDP=7.81D-09 MaxDP=1.71D-07 DE=-1.45D-09 OVMax= 9.98D-07
SCF Done: E(UB-LYP) = -0.931309527020 A.U. after 12 cycles
NFock= 12 Conv=0.78D-08 -V/T= 2.0588
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.796010597591D-01 PE=-2.152770345678D+00 EE= 2.061732951587D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:07:30 2021, MaxMem= 33554432 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12345714D+02
**** Warning!!: The smallest alpha delta epsilon is 0.67520623D-02
**** Warning!!: The largest beta MO coefficient is 0.12345714D+02
**** Warning!!: The smallest beta delta epsilon is 0.67520623D-02
Leave Link 801 at Wed Jan 20 14:07:30 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 1.767307589084629
Root 2 : 9.416698182927842
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.767235951542393 Change is -0.000071637542236
Root 2 : 9.416572190491408 Change is -0.000125992436434
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 2.929 Y2= 1.929 X2-Y2-1= 8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 4.44D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.7097 2.9232 0.1266
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.1025 0.0105 0.1079
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -0.7554 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.1753 0.1753 0.1168
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 1.7672 eV 701.57 nm f=0.1266 <S**2>=0.000
1A -> 2A 1.20894
1B -> 2B 1.20894
1A <- 2A -0.98124
1B <- 2B -0.98124
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.866364797983
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.4166 eV 131.67 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70715
1B -> 3B -0.70715
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:07:31 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 69 7.464418
Leave Link 108 at Wed Jan 20 14:07:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 3.950000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 3.950000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 64.2788143 64.2788143
Leave Link 202 at Wed Jan 20 14:07:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1339689136 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:07:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 70 70 70 70 70 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:07:32 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:07:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:07:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479198 trying DSYEV.
Harris En=-0.933067732266136
Leave Link 401 at Wed Jan 20 14:07:32 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071081.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.930880053492441
DIIS: error= 1.48D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.930880053492441 IErMin= 1 ErrMin= 1.48D-04
ErrMax= 1.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-07 BMatP= 9.26D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.48D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.334 Goal= None Shift= 0.000
Gap= 1.334 Goal= None Shift= 0.000
RMSDP=1.39D-05 MaxDP=2.07D-04 OVMax= 3.43D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.930880177900918 Delta-E= -0.000000124408 Rises=F Damp=F
DIIS: error= 1.75D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.930880177900918 IErMin= 2 ErrMin= 1.75D-05
ErrMax= 1.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-09 BMatP= 9.26D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.115D-01 0.988D+00
Coeff: 0.115D-01 0.988D+00
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=8.73D-06 MaxDP=2.28D-04 DE=-1.24D-07 OVMax= 1.10D-03
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.930875352715145 Delta-E= 0.000004825186 Rises=F Damp=F
DIIS: error= 3.92D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.930875352715145 IErMin= 1 ErrMin= 3.92D-04
ErrMax= 3.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-06 BMatP= 3.52D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=8.73D-06 MaxDP=2.28D-04 DE= 4.83D-06 OVMax= 1.22D-01
Cycle 4 Pass 1 IDiag 1:
E=-0.909788540353193 Delta-E= 0.021086812362 Rises=F Damp=F
DIIS: error= 4.21D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.930875352715145 IErMin= 1 ErrMin= 3.92D-04
ErrMax= 4.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-02 BMatP= 3.52D-06
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.996D+00 0.386D-02
Coeff: 0.996D+00 0.386D-02
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=4.02D-04 MaxDP=8.63D-03 DE= 2.11D-02 OVMax= 5.14D-02
Cycle 5 Pass 1 IDiag 1:
E=-0.923755338630298 Delta-E= -0.013966798277 Rises=F Damp=F
DIIS: error= 2.50D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.930875352715145 IErMin= 1 ErrMin= 3.92D-04
ErrMax= 2.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-02 BMatP= 3.52D-06
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.989D+00 0.000D+00 0.108D-01
Coeff: 0.989D+00 0.000D+00 0.108D-01
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=2.64D-04 MaxDP=5.71D-03 DE=-1.40D-02 OVMax= 3.37D-02
Cycle 6 Pass 1 IDiag 1:
E=-0.928944900074670 Delta-E= -0.005189561444 Rises=F Damp=F
DIIS: error= 1.31D-02 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 1 EnMin=-0.930875352715145 IErMin= 1 ErrMin= 3.92D-04
ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-03 BMatP= 3.52D-06
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.975D+00 0.000D+00 0.000D+00 0.247D-01
Coeff: 0.975D+00 0.000D+00 0.000D+00 0.247D-01
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=1.45D-04 MaxDP=3.14D-03 DE=-5.19D-03 OVMax= 1.85D-02
Cycle 7 Pass 1 IDiag 1:
E=-0.930409747765047 Delta-E= -0.001464847690 Rises=F Damp=F
DIIS: error= 6.47D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 1 EnMin=-0.930875352715145 IErMin= 1 ErrMin= 3.92D-04
ErrMax= 6.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-04 BMatP= 3.52D-06
IDIUse=3 WtCom= 1.11D-01 WtEn= 8.89D-01
Coeff-Com: -0.244D-01-0.107D+00 0.914D+00-0.297D+01 0.319D+01
Coeff-En: 0.947D+00 0.000D+00 0.000D+00 0.000D+00 0.533D-01
Coeff: 0.839D+00-0.118D-01 0.101D+00-0.328D+00 0.400D+00
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=8.21D-05 MaxDP=1.78D-03 DE=-1.46D-03 OVMax= 1.05D-02
Cycle 8 Pass 1 IDiag 1:
E=-0.930796719475117 Delta-E= -0.000386971710 Rises=F Damp=F
DIIS: error= 2.69D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 1 EnMin=-0.930875352715145 IErMin= 1 ErrMin= 3.92D-04
ErrMax= 2.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 3.52D-06
IDIUse=3 WtCom= 1.62D-01 WtEn= 8.38D-01
Coeff-Com: -0.242D-01-0.104D+00 0.886D+00-0.287D+01 0.304D+01 0.710D-01
Coeff-En: 0.876D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.124D+00
Coeff: 0.730D+00-0.168D-01 0.143D+00-0.464D+00 0.491D+00 0.116D+00
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=3.88D-05 MaxDP=8.57D-04 DE=-3.87D-04 OVMax= 5.06D-03
Cycle 9 Pass 1 IDiag 1:
E=-0.930868184287731 Delta-E= -0.000071464813 Rises=F Damp=F
DIIS: error= 9.06D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 1 EnMin=-0.930875352715145 IErMin= 1 ErrMin= 3.92D-04
ErrMax= 9.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-05 BMatP= 3.52D-06
IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01
Large coefficients: NSaved= 7 BigCof= 17.13 CofMax= 10.00 Det=-7.97D-13
Inversion failed. Reducing to 6 matrices.
Coeff-Com: -0.167D-01-0.881D-01 0.952D+00-0.336D+01 0.462D+01-0.111D+01
Coeff-En: 0.696D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.304D+00
Coeff: 0.518D+00-0.220D-01 0.237D+00-0.837D+00 0.115D+01-0.496D-01
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=1.85D-05 MaxDP=4.89D-04 DE=-7.15D-05 OVMax= 2.88D-03
Cycle 10 Pass 1 IDiag 1:
E=-0.930877212483952 Delta-E= -0.000009028196 Rises=F Damp=F
DIIS: error= 1.20D-04 at cycle 8 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin=-0.930877212483952 IErMin= 7 ErrMin= 1.20D-04
ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-07 BMatP= 3.52D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
Large coefficients: NSaved= 7 BigCof= 53.28 CofMax= 10.00 Det=-6.08D-14
Inversion failed. Reducing to 6 matrices.
Coeff-Com: -0.188D-01 0.321D-01-0.142D-01-0.867D+00 0.225D+01-0.385D+00
Coeff-En: 0.731D-01 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.927D+00
Coeff: -0.187D-01 0.320D-01-0.142D-01-0.865D+00 0.225D+01-0.383D+00
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=6.45D-06 MaxDP=1.94D-04 DE=-9.03D-06 OVMax= 1.14D-03
Cycle 11 Pass 1 IDiag 1:
E=-0.930877021322083 Delta-E= 0.000000191162 Rises=F Damp=F
DIIS: error= 9.42D-05 at cycle 9 NSaved= 7.
NSaved= 7 IEnMin= 6 EnMin=-0.930877212483952 IErMin= 7 ErrMin= 9.42D-05
ErrMax= 9.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-07 BMatP= 1.42D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.548D-03 0.263D-02-0.413D-01 0.190D+00-0.198D+00-0.219D-01
Coeff-Com: 0.107D+01
Coeff: 0.548D-03 0.263D-02-0.413D-01 0.190D+00-0.198D+00-0.219D-01
Coeff: 0.107D+01
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=2.07D-06 MaxDP=5.05D-05 DE= 1.91D-07 OVMax= 2.97D-04
Cycle 12 Pass 1 IDiag 1:
E=-0.930877114528887 Delta-E= -0.000000093207 Rises=F Damp=F
DIIS: error= 3.17D-06 at cycle 10 NSaved= 8.
NSaved= 8 IEnMin= 6 EnMin=-0.930877212483952 IErMin= 8 ErrMin= 3.17D-06
ErrMax= 3.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-10 BMatP= 1.42D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.201D-04 0.602D-04-0.265D-03 0.614D-03-0.152D-02-0.911D-03
Coeff-Com: 0.259D-01 0.976D+00
Coeff: 0.201D-04 0.602D-04-0.265D-03 0.614D-03-0.152D-02-0.911D-03
Coeff: 0.259D-01 0.976D+00
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=7.15D-08 MaxDP=1.57D-06 DE=-9.32D-08 OVMax= 9.18D-06
Cycle 13 Pass 1 IDiag 1:
E=-0.930877114640271 Delta-E= -0.000000000111 Rises=F Damp=F
DIIS: error= 1.39D-07 at cycle 11 NSaved= 9.
NSaved= 9 IEnMin= 6 EnMin=-0.930877212483952 IErMin= 9 ErrMin= 1.39D-07
ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-13 BMatP= 1.83D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.650D-05-0.233D-04 0.263D-03-0.113D-02 0.134D-02 0.299D-03
Coeff-Com: -0.107D-01-0.128D+00 0.114D+01
Coeff: -0.650D-05-0.233D-04 0.263D-03-0.113D-02 0.134D-02 0.299D-03
Coeff: -0.107D-01-0.128D+00 0.114D+01
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=3.13D-09 MaxDP=7.08D-08 DE=-1.11D-10 OVMax= 4.00D-07
SCF Done: E(UB-LYP) = -0.930877114640 A.U. after 13 cycles
NFock= 13 Conv=0.31D-08 -V/T= 2.0566
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.810021297430D-01 PE=-2.150212506371D+00 EE= 2.043643484205D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12346801D+02
**** Warning!!: The smallest alpha delta epsilon is 0.63035209D-02
**** Warning!!: The largest beta MO coefficient is 0.12346801D+02
**** Warning!!: The smallest beta delta epsilon is 0.63035209D-02
Leave Link 801 at Wed Jan 20 14:07:35 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 1.710328495612373
Root 2 : 9.409572680066580
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.001880294571270
Excitation Energies [eV] at current iteration:
Root 1 : 1.710258815249500 Change is -0.000069680362873
Root 2 : 9.409300946614261 Change is -0.000271733452319
Iteration 3 Dimension 5 NMult 4 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002745031820829
Excitation Energies [eV] at current iteration:
Root 1 : 1.710258815249548 Change is 0.000000000000048
Root 2 : 9.408973722127147 Change is -0.000327224487113
Iteration 4 Dimension 6 NMult 5 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 not converged, maximum delta is 0.002801395189644
Excitation Energies [eV] at current iteration:
Root 1 : 1.710258815249548 Change is 0.000000000000000
Root 2 : 9.408736661858388 Change is -0.000237060268760
Iteration 5 Dimension 7 NMult 6 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.710258815249548 Change is 0.000000000000000
Root 2 : 9.408719729935338 Change is -0.000016931923049
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 3.016 Y2= 2.016 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1=-8.88D-16
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.6990 2.8867 0.1210
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.0980 0.0096 0.1019
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -0.7317 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.1665 0.1665 0.1110
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 1.7103 eV 724.94 nm f=0.1210 <S**2>=0.000
1A -> 2A 1.22688
1B -> 2B 1.22688
1A <- 2A -1.00322
1B <- 2B -1.00322
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.868026256925
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.4087 eV 131.78 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70723
1B -> 3B -0.70723
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:07:37 2021, MaxMem= 33554432 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 70 7.558905
Leave Link 108 at Wed Jan 20 14:07:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 H
2 2 H 1 4.000000( 1)
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 4.000000
---------------------------------------------------------------------
Symmetry turned off by external request.
Stoichiometry H2
Framework group D*H[C*(H.H)]
Deg. of freedom 1
Full point group D*H NOp 8
Rotational constants (GHZ): 0.0000000 62.6818875 62.6818875
Leave Link 202 at Wed Jan 20 14:07:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (6D, 10F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
70 basis functions, 74 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 1 beta electrons
nuclear repulsion energy 0.1322943021 Hartrees.
IExCor= 402 DFT=T Ex=B Corr=LYP ExCW=0 ScaHFX= 0.000000
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 off.
Leave Link 301 at Wed Jan 20 14:07:37 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 70 RedAO= T EigKep= 1.80D-03 NBF= 70
NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70
Precomputing XC quadrature grid using
IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.
Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32
NSgBfM= 69 69 69 69 69 MxSgAt= 2 MxSgA2= 2.
Leave Link 302 at Wed Jan 20 14:07:38 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 14:07:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 14:07:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-2658.chk"
B after Tr= 0.000000 0.000000 0.047243
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Guess basis will be translated and rotated to current coordinates.
JPrj=2 DoOrth=T DoCkMO=T.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Generating alternative initial guess.
ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 479198 trying DSYEV.
Harris En=-0.932651722527071
Leave Link 401 at Wed Jan 20 14:07:38 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Two-electron integral symmetry not used.
Keep J ints in memory in canonical form, NReq=5071027.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 30431484
LenX= 30431484 LenY= 30426143
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
E=-0.930476831893761
DIIS: error= 1.29D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.930476831893761 IErMin= 1 ErrMin= 1.29D-04
ErrMax= 1.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-07 BMatP= 6.78D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.29D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.335 Goal= None Shift= 0.000
Gap= 1.335 Goal= None Shift= 0.000
RMSDP=1.02D-05 MaxDP=2.08D-04 OVMax= 3.29D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.930476936251698 Delta-E= -0.000000104358 Rises=F Damp=F
DIIS: error= 1.63D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.930476936251698 IErMin= 2 ErrMin= 1.63D-05
ErrMax= 1.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-09 BMatP= 6.78D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.142D-01 0.986D+00
Coeff: 0.142D-01 0.986D+00
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=2.32D-06 MaxDP=7.69D-05 DE=-1.04D-07 OVMax= 2.32D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.930472555016840 Delta-E= 0.000004381235 Rises=F Damp=F
DIIS: error= 1.20D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.930472555016840 IErMin= 1 ErrMin= 1.20D-04
ErrMax= 1.20D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-07 BMatP= 6.35D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.20D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=2.32D-06 MaxDP=7.69D-05 DE= 4.38D-06 OVMax= 2.72D-02
Cycle 4 Pass 1 IDiag 1:
E=-0.929411318033530 Delta-E= 0.001061236983 Rises=F Damp=F
DIIS: error= 9.77D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin=-0.930472555016840 IErMin= 1 ErrMin= 1.20D-04
ErrMax= 9.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 6.35D-07
IDIUse=3 WtCom= 9.19D-02 WtEn= 9.08D-01
Coeff-Com: 0.992D+00 0.836D-02
Coeff-En: 0.996D+00 0.405D-02
Coeff: 0.996D+00 0.445D-02
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=1.16D-04 MaxDP=2.52D-03 DE= 1.06D-03 OVMax= 1.48D-02
Cycle 5 Pass 1 IDiag 1:
E=-0.930258217775421 Delta-E= -0.000846899742 Rises=F Damp=F
DIIS: error= 4.40D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 1 EnMin=-0.930472555016840 IErMin= 1 ErrMin= 1.20D-04
ErrMax= 4.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-04 BMatP= 6.35D-07
IDIUse=3 WtCom= 1.31D-01 WtEn= 8.69D-01
Coeff-Com: 0.145D+00-0.697D+00 0.155D+01
Coeff-En: 0.986D+00 0.000D+00 0.139D-01
Coeff: 0.876D+00-0.914D-01 0.216D+00
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=5.31D-05 MaxDP=1.16D-03 DE=-8.47D-04 OVMax= 6.79D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.930431083919391 Delta-E= -0.000172866144 Rises=F Damp=F
DIIS: error= 1.94D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 1 EnMin=-0.930472555016840 IErMin= 1 ErrMin= 1.20D-04
ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-05 BMatP= 6.35D-07
IDIUse=3 WtCom= 1.85D-01 WtEn= 8.15D-01
Coeff-Com: -0.235D-01 0.175D+00-0.136D+01 0.221D+01
Coeff-En: 0.964D+00 0.000D+00 0.000D+00 0.362D-01
Coeff: 0.781D+00 0.325D-01-0.253D+00 0.439D+00
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=2.76D-05 MaxDP=6.16D-04 DE=-1.73D-04 OVMax= 3.61D-03
Cycle 7 Pass 1 IDiag 1:
E=-0.930467883948555 Delta-E= -0.000036800029 Rises=F Damp=F
DIIS: error= 6.63D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 1 EnMin=-0.930472555016840 IErMin= 1 ErrMin= 1.20D-04
ErrMax= 6.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-06 BMatP= 6.35D-07
IDIUse=3 WtCom= 2.80D-01 WtEn= 7.20D-01
Coeff-Com: -0.237D-01 0.188D+00-0.149D+01 0.249D+01-0.160D+00
Coeff-En: 0.892D+00 0.000D+00 0.000D+00 0.000D+00 0.108D+00
Coeff: 0.636D+00 0.527D-01-0.417D+00 0.695D+00 0.329D-01
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=1.47D-05 MaxDP=3.40D-04 DE=-3.68D-05 OVMax= 2.00D-03
Cycle 8 Pass 1 IDiag 1:
E=-0.930472670759771 Delta-E= -0.000004786811 Rises=F Damp=F
DIIS: error= 3.80D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.930472670759771 IErMin= 6 ErrMin= 3.80D-05
ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 6.35D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.247D-01 0.165D+00-0.108D+01 0.110D+01 0.151D+01-0.669D+00
Coeff: -0.247D-01 0.165D+00-0.108D+01 0.110D+01 0.151D+01-0.669D+00
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=2.59D-06 MaxDP=7.95D-05 DE=-4.79D-06 OVMax= 4.61D-04
Cycle 9 Pass 1 IDiag 1:
E=-0.930472499615981 Delta-E= 0.000000171144 Rises=F Damp=F
DIIS: error= 1.24D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 6 EnMin=-0.930472670759771 IErMin= 6 ErrMin= 3.80D-05
ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-07 BMatP= 1.45D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.768D-03-0.466D-02 0.162D-01 0.195D-01 0.982D-01-0.225D+00
Coeff-Com: 0.109D+01
Coeff: 0.768D-03-0.466D-02 0.162D-01 0.195D-01 0.982D-01-0.225D+00
Coeff: 0.109D+01
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=2.74D-06 MaxDP=6.56D-05 DE= 1.71D-07 OVMax= 3.86D-04
Cycle 10 Pass 1 IDiag 1:
E=-0.930472661813053 Delta-E= -0.000000162197 Rises=F Damp=F
DIIS: error= 5.34D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 6 EnMin=-0.930472670759771 IErMin= 8 ErrMin= 5.34D-06
ErrMax= 5.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 1.45D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.766D-05 0.726D-03-0.343D-02-0.115D-02 0.372D-02 0.196D-02
Coeff-Com: -0.194D-01 0.102D+01
Coeff: -0.766D-05 0.726D-03-0.343D-02-0.115D-02 0.372D-02 0.196D-02
Coeff: -0.194D-01 0.102D+01
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=1.30D-07 MaxDP=2.85D-06 DE=-1.62D-07 OVMax= 1.67D-05
Cycle 11 Pass 1 IDiag 1:
E=-0.930472662123740 Delta-E= -0.000000000311 Rises=F Damp=F
DIIS: error= 7.05D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 6 EnMin=-0.930472670759771 IErMin= 9 ErrMin= 7.05D-07
ErrMax= 7.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-12 BMatP= 5.20D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.611D-05-0.178D-03 0.934D-03-0.811D-06-0.228D-02 0.207D-02
Coeff-Com: -0.692D-02-0.159D+00 0.117D+01
Coeff: -0.611D-05-0.178D-03 0.934D-03-0.811D-06-0.228D-02 0.207D-02
Coeff: -0.692D-02-0.159D+00 0.117D+01
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=1.87D-08 MaxDP=4.07D-07 DE=-3.11D-10 OVMax= 2.38D-06
Cycle 12 Pass 1 IDiag 1:
E=-0.930472662128980 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 1.60D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin= 6 EnMin=-0.930472670759771 IErMin=10 ErrMin= 1.60D-07
ErrMax= 1.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-13 BMatP= 9.09D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.470D-06 0.118D-04-0.668D-04 0.177D-04 0.182D-03-0.203D-03
Coeff-Com: 0.783D-03-0.109D-01-0.134D-01 0.102D+01
Coeff: 0.470D-06 0.118D-04-0.668D-04 0.177D-04 0.182D-03-0.203D-03
Coeff: 0.783D-03-0.109D-01-0.134D-01 0.102D+01
Gap= 0.006 Goal= None Shift= 0.000
Gap= 0.006 Goal= None Shift= 0.000
RMSDP=3.65D-09 MaxDP=7.97D-08 DE=-5.24D-12 OVMax= 4.69D-07
SCF Done: E(UB-LYP) = -0.930472662129 A.U. after 12 cycles
NFock= 12 Conv=0.37D-08 -V/T= 2.0545
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.823443173875D-01 PE=-2.147717456333D+00 EE= 2.026061746686D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 14:07:40 2021, MaxMem= 33554432 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Range of M.O.s used for correlation: 1 70
NBasis= 70 NAE= 1 NBE= 1 NFC= 0 NFV= 0
NROrb= 70 NOA= 1 NOB= 1 NVA= 69 NVB= 69
**** Warning!!: The largest alpha MO coefficient is 0.12347246D+02
**** Warning!!: The smallest alpha delta epsilon is 0.58841223D-02
**** Warning!!: The largest beta MO coefficient is 0.12347246D+02
**** Warning!!: The smallest beta delta epsilon is 0.58841223D-02
Leave Link 801 at Wed Jan 20 14:07:41 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=F DoRPA=T DoScal=T NonHer=F
Keep J ints in memory in canonical form, NReq=5029997.
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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Symmetry not used in FoFCou.
Making orbital integer symmetry assigments:
Generating guess from densities on rwf.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 2 dimension of matrix: 138
Iteration 1 Dimension 2 NMult 0 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Excitation Energies [eV] at current iteration:
Root 1 : 1.655043259187072
Root 2 : 9.403271114102443
Iteration 2 Dimension 4 NMult 2 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
Root 1 has converged.
Root 2 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.654975813867035 Change is -0.000067445320037
Root 2 : 9.403237120451152 Change is -0.000033993651292
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 3.106 Y2= 2.106 X2-Y2-1= 1.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 2 X2= 1.002 Y2= 0.002 X2-Y2-1= 0.00D+00
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
1PDM for each excited state written to RWF 633
Ground to excited state transition densities written to RWF 633
Ground to excited state transition electric dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 1.6882 2.8499 0.1156
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition velocity dipole moments (Au):
state X Y Z Dip. S. Osc.
1 0.0000 0.0000 -0.0937 0.0088 0.0962
2 0.0000 0.0000 0.0000 0.0000 0.0000
Ground to excited state transition magnetic dipole moments (Au):
state X Y Z
1 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000
Ground to excited state transition velocity quadrupole moments (Au):
state XX YY ZZ XY XZ YZ
1 0.0000 0.0000 -0.7081 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
<0|del|b> * <b|rxdel|0> + <0|del|b> * <b|delr+rdel|0>
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(velocity) E-M Angle
1 0.0000 0.0000 0.0000 0.0000 90.00
2 0.0000 0.0000 0.0000 0.0000 90.00
1/2[<0|r|b>*<b|rxdel|0> + (<0|rxdel|b>*<b|r|0>)*]
Rotatory Strengths (R) in cgs (10**-40 erg-esu-cm/Gauss)
state XX YY ZZ R(length)
1 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 0.0000 0.0000
1/2[<0|del|b>*<b|r|0> + (<0|r|b>*<b|del|0>)*] (Au)
state X Y Z Dip. S. Osc.(frdel)
1 0.0000 0.0000 -0.1581 0.1581 0.1054
2 0.0000 0.0000 0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 1.000-?Sym 1.6550 eV 749.16 nm f=0.1156 <S**2>=0.000
1A -> 2A 1.24522
1B -> 2B 1.24522
1A <- 2A -1.02553
1B <- 2B -1.02553
This state for optimization and/or second-order correction.
Total Energy, E(TD-HF/TD-KS) = -0.869653417421
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited state symmetry could not be determined.
Excited State 2: 3.000-?Sym 9.4032 eV 131.85 nm f=0.0000 <S**2>=2.000
1A -> 3A 0.70718
1B -> 3B -0.70718
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 2 LETran= 46.
Leave Link 914 at Wed Jan 20 14:07:42 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Scan completed.
Summary of the potential surface scan:
N R SCF CIS
---- --------- ----------- -----------
1 0.5000 -1.09895 -0.62244
2 0.5500 -1.13088 -0.67712
3 0.6000 -1.15105 -0.72026
4 0.6500 -1.16286 -0.75529
5 0.7000 -1.16867 -0.78452
6 0.7500 -1.17015 -0.80950
7 0.8000 -1.16847 -0.83140
8 0.8500 -1.16451 -0.85092
9 0.9000 -1.15891 -0.86856
10 0.9500 -1.15216 -0.88472
11 1.0000 -1.14460 -0.89953
12 1.0500 -1.13652 -0.91335
13 1.1000 -1.12812 -0.92612
14 1.1500 -1.11956 -0.93818
15 1.2000 -1.11096 -0.94946
16 1.2500 -1.10241 -0.96019
17 1.3000 -1.09399 -0.97056
18 1.3500 -1.08573 -0.98132
19 1.4000 -1.07769 -0.99211
20 1.4500 -1.06989 -1.00407
21 1.5000 -1.06235 -1.01929
22 1.5500 -1.05509 -1.01929
23 1.6000 -1.04810 -0.77620
24 1.6500 -1.04141 -0.77620
25 1.7000 -1.03500 -0.77896
26 1.7500 -1.02887 -0.77896
27 1.8000 -1.02303 -0.78198
28 1.8500 -1.01746 -0.78198
29 1.9000 -1.01217 -0.78198
30 1.9500 -1.00713 -0.78198
31 2.0000 -1.00235 -0.78198
32 2.0500 -0.99782 -0.78198
33 2.1000 -0.99352 -0.79254
34 2.1500 -0.98945 -0.79449
35 2.2000 -0.98560 -0.79648
36 2.2500 -0.98196 -0.79850
37 2.3000 -0.97851 -0.80057
38 2.3500 -0.97526 -0.80266
39 2.4000 -0.97219 -0.80479
40 2.4500 -0.96930 -0.80694
41 2.5000 -0.96657 -0.80910
42 2.5500 -0.96399 -0.81129
43 2.6000 -0.96157 -0.81349
44 2.6500 -0.95928 -0.81569
45 2.7000 -0.95713 -0.81791
46 2.7500 -0.95511 -0.82012
47 2.8000 -0.95321 -0.82234
48 2.8500 -0.95142 -0.82455
49 2.9000 -0.94973 -0.82676
50 2.9500 -0.94815 -0.82896
51 3.0000 -0.94667 -0.83114
52 3.0500 -0.94527 -0.83331
53 3.1000 -0.94397 -0.83547
54 3.1500 -0.94274 -0.83760
55 3.2000 -0.94158 -0.83972
56 3.2500 -0.94050 -0.84181
57 3.3000 -0.93949 -0.84387
58 3.3500 -0.93854 -0.84591
59 3.4000 -0.93764 -0.84793
60 3.4500 -0.93681 -0.84991
61 3.5000 -0.93603 -0.85187
62 3.5500 -0.93529 -0.85379
63 3.6000 -0.93460 -0.85569
64 3.6500 -0.93396 -0.85755
65 3.7000 -0.93336 -0.85938
66 3.7500 -0.93279 -0.86118
67 3.8000 -0.93227 -0.86294
68 3.8500 -0.93177 -0.86467
69 3.9000 -0.93131 -0.86636
70 3.9500 -0.93088 -0.86803
71 4.0000 -0.93047 -0.86965
---- --------- ----------- -----------
Leave Link 108 at Wed Jan 20 14:07:42 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-1-6\Scan\UBLYP TD-FC\CC-pVQZ\H2\EMONINO\20-Jan-2021\1
\\#P BLYP UHF/cc-pvqz TD=(NStates=10) 6D 10F guess=mix pop=full nosym
scan\\h2 molecule\\0,1\H\H,1,R\\R=0.5,s,70,0.05\\Version=ES64L-G09RevD
.01\HF=-1.0989453,-1.1308826,-1.151049,-1.1628609,-1.1686731,-1.170145
2,-1.168468,-1.1645098,-1.1589126,-1.1521559,-1.1446005,-1.1365196,-1.
1281203,-1.1195606,-1.1109608,-1.1024125,-1.0939853,-1.0857317,-1.0776
906,-1.0698904,-1.0623511,-1.055086,-1.0481032,-1.0414068,-1.0349975,-
1.0288736,-1.0230311,-1.0174648,-1.0121683,-1.0071339,-1.0023536,-0.99
78188,-0.9935207,-0.9894503,-0.9855984,-0.9819558,-0.9785133,-0.975262
,-0.9721932,-0.9692978,-0.9665672,-0.9639932,-0.9615678,-0.9592835,-0.
9571329,-0.9551091,-0.9532055,-0.9514158,-0.9497336,-0.9481532,-0.9466
687,-0.9452746,-0.9439657,-0.9427371,-0.9415842,-0.9405026,-0.939488,-
0.9385367,-0.9376449,-0.936809,-0.9360256,-0.9352918,-0.9346044,-0.933
9607,-0.933358,-0.9327939,-0.9322659,-0.9317718,-0.9313095,-0.9308771,
-0.9304727\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.
,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,
0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
.,0.,0.,0.,0.,0.\S2-1=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,
0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.
,0.,0.,0.,0.,0.,0.,0.,0.\S2A=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.
,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,
0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\RMSD=5.030e-10,2.205e-10,5.072e-09,4.6
85e-09,4.422e-09,5.899e-09,4.980e-09,4.392e-09,2.962e-09,2.411e-09,7.9
21e-09,4.645e-09,3.218e-09,2.972e-09,9.419e-10,3.533e-09,1.921e-09,2.4
73e-09,5.985e-09,9.064e-09,9.510e-10,2.381e-09,1.167e-09,7.894e-09,1.6
58e-09,5.602e-09,9.836e-10,1.973e-09,1.198e-09,8.845e-11,1.231e-09,4.7
91e-09,5.221e-09,4.216e-09,1.545e-09,1.425e-09,8.460e-09,1.354e-09,8.4
75e-10,7.217e-09,9.787e-09,2.452e-10,1.744e-09,1.780e-10,3.713e-10,1.3
27e-10,7.001e-10,3.404e-09,4.364e-09,2.867e-09,1.756e-10,9.443e-09,3.4
27e-09,8.261e-11,9.234e-09,3.115e-09,4.874e-10,9.111e-10,9.025e-09,1.2
48e-10,1.528e-09,5.578e-10,2.491e-10,9.980e-09,2.507e-09,1.903e-09,9.7
28e-09,1.808e-09,7.811e-09,3.131e-09,3.654e-09\PG=D*H [C*(H1.H1)]\\@
THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE
MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE
WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE
DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE
LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED
TO BE SOLUBLE.
-- P. A. M. DIRAC, 1929
Job cpu time: 0 days 0 hours 7 minutes 39.0 seconds.
File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 4 Scr= 1
Normal termination of Gaussian 09 at Wed Jan 20 14:07:42 2021.
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