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sfBSE/output/H2/TDDFT/h2_scan_uhf_bhhlyp.log
EnzoMonino 226a37acb8 H2 BHHLYP results
2021-01-20 17:13:20 +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-44185.inp" -scrdir="./"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 44186.
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 BHandHLYP UHF/cc-pvqz TDA=(NStates=10) 6D 10F guess=mix pop=full no
sym scan
----------------------------------------------------------------------
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=-3,116=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=1/14;
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=-3,116=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=4/14;
1/60=1/8(-6);
99/9=1/99;
Leave Link 1 at Wed Jan 20 16:58:13 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 16:58:13 2021, MaxMem= 33554432 cpu: 0.1
(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 16:58:14 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 16:58:14 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 16:58:14 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= 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 16:58:14 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 16:58:14 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 16:58:14 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 16:58:15 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 R1 and R2 ints in memory in canonical form, NReq=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.507069765841020
DIIS: error= 9.40D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.507069765841020 IErMin= 1 ErrMin= 9.40D-02
ErrMax= 9.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-01 BMatP= 5.37D-01
IDIUse=3 WtCom= 6.02D-02 WtEn= 9.40D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.211 Goal= None Shift= 0.000
Gap= 0.211 Goal= None Shift= 0.000
GapD= 0.211 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.43D-01 MaxDP=6.33D+00 OVMax= 6.02D-01
Cycle 2 Pass 0 IDiag 1:
E=-0.782901433251780 Delta-E= -0.275831667411 Rises=F Damp=T
DIIS: error= 5.27D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.782901433251780 IErMin= 2 ErrMin= 5.27D-02
ErrMax= 5.27D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-01 BMatP= 5.37D-01
IDIUse=3 WtCom= 4.73D-01 WtEn= 5.27D-01
Coeff-Com: -0.823D+00 0.182D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.389D+00 0.139D+01
Gap= 0.675 Goal= None Shift= 0.000
Gap= 0.675 Goal= None Shift= 0.000
RMSDP=1.23D-01 MaxDP=3.23D+00 DE=-2.76D-01 OVMax= 8.69D-02
Cycle 3 Pass 0 IDiag 1:
E= -1.09165239635405 Delta-E= -0.308750963102 Rises=F Damp=F
DIIS: error= 2.13D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.09165239635405 IErMin= 3 ErrMin= 2.13D-02
ErrMax= 2.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-02 BMatP= 1.46D-01
IDIUse=3 WtCom= 7.87D-01 WtEn= 2.13D-01
Coeff-Com: 0.455D+00-0.119D+01 0.173D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.358D+00-0.936D+00 0.158D+01
Gap= 0.669 Goal= None Shift= 0.000
Gap= 0.669 Goal= None Shift= 0.000
RMSDP=2.73D-03 MaxDP=4.56D-02 DE=-3.09D-01 OVMax= 8.90D-02
Cycle 4 Pass 0 IDiag 1:
E= -1.10104142186554 Delta-E= -0.009389025511 Rises=F Damp=F
DIIS: error= 6.18D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.10104142186554 IErMin= 4 ErrMin= 6.18D-03
ErrMax= 6.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-03 BMatP= 1.34D-02
IDIUse=3 WtCom= 9.38D-01 WtEn= 6.18D-02
Coeff-Com: 0.120D-01-0.704D-01 0.244D+00 0.814D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.112D-01-0.660D-01 0.229D+00 0.825D+00
Gap= 0.684 Goal= None Shift= 0.000
Gap= 0.684 Goal= None Shift= 0.000
RMSDP=4.27D-04 MaxDP=1.39D-02 DE=-9.39D-03 OVMax= 1.22D-02
Cycle 5 Pass 0 IDiag 1:
E= -1.10157975725762 Delta-E= -0.000538335392 Rises=F Damp=F
DIIS: error= 3.05D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -1.10157975725762 IErMin= 5 ErrMin= 3.05D-03
ErrMax= 3.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-04 BMatP= 1.58D-03
IDIUse=3 WtCom= 9.70D-01 WtEn= 3.05D-02
Coeff-Com: -0.218D-02 0.193D-01-0.149D+00-0.445D+00 0.158D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.212D-02 0.187D-01-0.145D+00-0.431D+00 0.156D+01
Gap= 0.683 Goal= None Shift= 0.000
Gap= 0.683 Goal= None Shift= 0.000
RMSDP=1.07D-04 MaxDP=3.62D-03 DE=-5.38D-04 OVMax= 1.00D-02
Cycle 6 Pass 0 IDiag 1:
E= -1.10169678223952 Delta-E= -0.000117024982 Rises=F Damp=F
DIIS: error= 3.34D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -1.10169678223952 IErMin= 6 ErrMin= 3.34D-04
ErrMax= 3.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-06 BMatP= 1.83D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.34D-03
Coeff-Com: 0.985D-03-0.104D-02 0.492D-03 0.679D-01-0.129D+00 0.106D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.982D-03-0.104D-02 0.490D-03 0.676D-01-0.128D+00 0.106D+01
Gap= 0.682 Goal= None Shift= 0.000
Gap= 0.682 Goal= None Shift= 0.000
RMSDP=2.33D-05 MaxDP=7.90D-04 DE=-1.17D-04 OVMax= 5.49D-04
Cycle 7 Pass 0 IDiag 1:
E= -1.10169764308743 Delta-E= -0.000000860848 Rises=F Damp=F
DIIS: error= 2.16D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -1.10169764308743 IErMin= 7 ErrMin= 2.16D-05
ErrMax= 2.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 3.01D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.362D-04 0.689D-04-0.427D-03-0.113D-01 0.279D-01-0.213D+00
Coeff-Com: 0.120D+01
Coeff: -0.362D-04 0.689D-04-0.427D-03-0.113D-01 0.279D-01-0.213D+00
Coeff: 0.120D+01
Gap= 0.682 Goal= None Shift= 0.000
Gap= 0.682 Goal= None Shift= 0.000
RMSDP=3.66D-06 MaxDP=1.21D-04 DE=-8.61D-07 OVMax= 8.42D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 8 Pass 1 IDiag 1:
E= -1.10169333530621 Delta-E= 0.000004307781 Rises=F Damp=F
DIIS: error= 1.88D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10169333530621 IErMin= 1 ErrMin= 1.88D-05
ErrMax= 1.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 1.45D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.682 Goal= None Shift= 0.000
Gap= 0.682 Goal= None Shift= 0.000
RMSDP=3.66D-06 MaxDP=1.21D-04 DE= 4.31D-06 OVMax= 7.94D-06
Cycle 9 Pass 1 IDiag 1:
E= -1.10169333605997 Delta-E= -0.000000000754 Rises=F Damp=F
DIIS: error= 6.09D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10169333605997 IErMin= 2 ErrMin= 6.09D-07
ErrMax= 6.09D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-11 BMatP= 1.45D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.294D-01 0.103D+01
Coeff: -0.294D-01 0.103D+01
Gap= 0.682 Goal= None Shift= 0.000
Gap= 0.682 Goal= None Shift= 0.000
RMSDP=1.45D-07 MaxDP=1.99D-06 DE=-7.54D-10 OVMax= 5.70D-07
Cycle 10 Pass 1 IDiag 1:
E= -1.10169333606162 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.36D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.10169333606162 IErMin= 3 ErrMin= 2.36D-08
ErrMax= 2.36D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-14 BMatP= 1.68D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.216D-03-0.113D-01 0.101D+01
Coeff: -0.216D-03-0.113D-01 0.101D+01
Gap= 0.682 Goal= None Shift= 0.000
Gap= 0.682 Goal= None Shift= 0.000
RMSDP=3.68D-09 MaxDP=6.69D-08 DE=-1.65D-12 OVMax= 4.44D-08
SCF Done: E(UBHandHLYP) = -1.10169333606 A.U. after 10 cycles
NFock= 10 Conv=0.37D-08 -V/T= 1.7534
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.462387282779D+00 PE=-4.342505188712D+00 EE= 7.200701526921D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 16:58:17 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12753973D+03
**** Warning!!: The largest beta MO coefficient is 0.12753973D+03
Leave Link 801 at Wed Jan 20 16:58:17 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11900712.
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 3
New state 3 was old state 2
New state 5 was old state 8
New state 8 was old state 5
Excitation Energies [eV] at current iteration:
Root 1 : 13.799078583165220
Root 2 : 14.903875127090720
Root 3 : 15.256280104554720
Root 4 : 16.907528101945680
Root 5 : 19.140319961841410
Root 6 : 19.140319961843030
Root 7 : 21.928381441167310
Root 8 : 21.928381441170050
Root 9 : 22.276882773142060
Root 10 : 25.256528148198810
Root 11 : 28.893894003389090
Root 12 : 29.230742898594830
Root 13 : 29.230742898597620
Root 14 : 29.828321540214770
Root 15 : 29.828321540216150
Root 16 : 30.034322667702030
Root 17 : 33.376516548403400
Root 18 : 36.428531350709920
Root 19 : 37.618593307161820
Root 20 : 38.296762653077030
Root 21 : 46.150934558799340
Root 22 : 49.390550814883570
Root 23 : 49.938030708086070
Root 24 : 49.938030708098370
Root 25 : 53.537324546341150
Root 26 : 53.537324546350030
Root 27 : 56.890711370044950
Root 28 : 56.890711786020950
Root 29 : 58.744552781581150
Root 30 : 58.744553063877570
Root 31 : 62.991338419611140
Root 32 : 64.977506096746070
Root 33 : 64.977506096753730
Root 34 : 65.278280880439870
Root 35 : 66.487421197853980
Root 36 : 66.487421197858910
Root 37 : 73.498793669909940
Root 38 : 73.498794572374090
Root 39 : 74.550994696393930
Root 40 : 74.550996409450280
Iteration 2 Dimension 80 NMult 40 NNew 40
CISAX will form 40 AO SS matrices at one time.
NMat= 40 NSing= 40 JSym2X= 0.
Root 1 not converged, maximum delta is 0.006864696208016
Root 2 not converged, maximum delta is 0.011141594290318
Root 3 not converged, maximum delta is 0.004606077254310
Root 4 not converged, maximum delta is 0.008309790498454
Root 5 not converged, maximum delta is 0.004860901115806
Root 6 not converged, maximum delta is 0.004860901115807
Root 7 not converged, maximum delta is 0.005248665480318
Root 8 not converged, maximum delta is 0.005248665480314
Root 9 not converged, maximum delta is 0.012662308368363
Root 10 not converged, maximum delta is 0.009558721706700
Excitation Energies [eV] at current iteration:
Root 1 : 13.791355516163590 Change is -0.007723067001630
Root 2 : 14.885274597549370 Change is -0.018600529541353
Root 3 : 15.252586960043520 Change is -0.003693144511209
Root 4 : 16.895848353165250 Change is -0.011679748780438
Root 5 : 19.133632785658900 Change is -0.006687176182512
Root 6 : 19.133632785660510 Change is -0.006687176182521
Root 7 : 21.920343481339210 Change is -0.008037959828096
Root 8 : 21.920343481341980 Change is -0.008037959828075
Root 9 : 22.253533833119410 Change is -0.023348940022656
Root 10 : 25.241907561032440 Change is -0.014620587166372
Root 11 : 28.881850101224670 Change is -0.012043902164412
Root 12 : 29.224920502193160 Change is -0.005822396401667
Root 13 : 29.224920502195920 Change is -0.005822396401697
Root 14 : 29.826636533237280 Change is -0.001685006977490
Root 15 : 29.826636533238650 Change is -0.001685006977502
Root 16 : 30.026615363732460 Change is -0.007707303969575
Root 17 : 33.235762406844980 Change is -0.140754141558420
Root 18 : 36.421608215770470 Change is -0.006923134939453
Root 19 : 37.560154997611470 Change is -0.058438309550353
Root 20 : 38.276277706173860 Change is -0.020484946903176
Root 21 : 45.942530673177030 Change is -0.208403885622304
Root 22 : 49.377092568260790 Change is -0.013458246622773
Root 23 : 49.792857825455690 Change is -0.145172882630371
Root 24 : 49.792857825467750 Change is -0.145172882630625
Root 25 : 53.528551638057690 Change is -0.008772908283458
Root 26 : 53.528551638066700 Change is -0.008772908283325
Root 27 : 56.867788545944130 Change is -0.022922824100816
Root 28 : 56.867789128821860 Change is -0.022922657199094
Root 29 : 58.739267711732100 Change is -0.005285069849045
Root 30 : 58.739268004298000 Change is -0.005285059579569
Root 31 : 62.855046479376670 Change is -0.136291940234459
Root 32 : 64.875521097730240 Change is -0.101984999015823
Root 33 : 64.875521097737850 Change is -0.101984999015883
Root 34 : 65.211006994222500 Change is -0.067273886217354
Root 35 : 66.448176772452110 Change is -0.039244425401853
Root 36 : 66.448176772457030 Change is -0.039244425401865
Root 37 : 73.480897056207570 Change is -0.017896613702383
Root 38 : 73.480897989413050 Change is -0.017896582961033
Root 39 : 74.539691415214450 Change is -0.011303281179478
Root 40 : 74.539693122374970 Change is -0.011303287075303
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 0.115024851840073
Root 6 not converged, maximum delta is 0.115024851840076
Root 7 not converged, maximum delta is 0.007826721158048
Root 8 not converged, maximum delta is 0.007826721158054
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 13.791354878713920 Change is -0.000000637449665
Root 2 : 14.885273846950910 Change is -0.000000750598464
Root 3 : 15.252586896767420 Change is -0.000000063276098
Root 4 : 16.895848256984660 Change is -0.000000096180583
Root 5 : 19.133631984442000 Change is -0.000000801216896
Root 6 : 19.133631984443530 Change is -0.000000801216981
Root 7 : 21.920343322748610 Change is -0.000000158590606
Root 8 : 21.920343322751340 Change is -0.000000158590639
Root 9 : 22.253531144498310 Change is -0.000002688621098
Root 10 : 25.241907325244320 Change is -0.000000235788117
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 3 X2= 1.000 Y2= 0.000 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= 4 X2= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.00D-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 0.9297 0.8643 0.3230
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 0.9348 0.5214 0.0000 1.1457 0.6153
8 -0.5214 0.9348 0.0000 1.1457 0.6153
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.7281 0.5301 0.3278
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 -0.4615 0.2130 0.2534
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 -0.6405 -0.3573 0.0000 0.5379 0.4452
8 0.3573 -0.6405 0.0000 0.5379 0.4452
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.5776 0.3337 0.2398
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 0.1688 -0.3026 0.0000
8 0.3026 0.1688 0.0000
9 0.0000 0.0000 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 -0.4361 0.0000 0.0000 0.0000
4 -0.6050 -0.6050 -0.5445 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 -0.3026 -0.1688
8 0.0000 0.0000 0.0000 0.0000 0.1688 -0.3026
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.5458 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 -111.5823 111.5823 0.0000 0.0000
8 111.5823 -111.5823 0.0000 0.0000
9 0.0000 0.0000 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 -0.4291 0.4291 0.2861
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 -0.5987 -0.1863 0.0000 0.7850 0.5234
8 -0.1863 -0.5987 0.0000 0.7850 0.5234
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.4206 0.4206 0.2804
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 13.7914 eV 89.90 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.68354
1A -> 6A -0.17642
1B -> 2B 0.68354
1B -> 6B 0.17642
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.594870347954
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 14.8853 eV 83.29 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70166
1B -> 3B 0.70166
Excited state symmetry could not be determined.
Excited State 3: 1.000-?Sym 15.2526 eV 81.29 nm f=0.3230 <S**2>=0.000
1A -> 2A 0.70684
1B -> 2B 0.70684
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 16.8958 eV 73.38 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70663
1B -> 3B 0.70663
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 19.1336 eV 64.80 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.32576
1A -> 5A -0.62507
1B -> 5B 0.70074
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 19.1336 eV 64.80 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.62507
1A -> 5A -0.32576
1B -> 4B 0.70074
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 21.9203 eV 56.56 nm f=0.6153 <S**2>=0.000
1A -> 5A 0.70622
1B -> 4B 0.22457
1B -> 5B 0.67046
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 21.9203 eV 56.56 nm f=0.6153 <S**2>=0.000
1A -> 4A 0.70622
1B -> 4B -0.67046
1B -> 5B 0.22457
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 22.2535 eV 55.71 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.18035
1A -> 6A 0.67738
1B -> 2B 0.18035
1B -> 6B -0.67738
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 25.2419 eV 49.12 nm f=0.3278 <S**2>=0.000
1A -> 6A 0.70691
1B -> 6B 0.70691
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 16:58:27 2021, MaxMem= 33554432 cpu: 9.7
(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 -- -0.57174
Alpha virt. eigenvalues -- 0.11038 0.14317 0.38140 0.38140 0.47370
Alpha virt. eigenvalues -- 0.69504 0.70222 0.70222 0.89500 0.99280
Alpha virt. eigenvalues -- 1.39592 1.57524 1.57524 1.84954 1.84954
Alpha virt. eigenvalues -- 2.02019 2.08933 2.08933 2.42333 2.42333
Alpha virt. eigenvalues -- 2.47988 2.47988 2.65543 2.67627 3.12851
Alpha virt. eigenvalues -- 3.62655 3.70433 3.70433 4.00543 4.00543
Alpha virt. eigenvalues -- 4.92944 5.45547 5.56837 5.56837 5.59786
Alpha virt. eigenvalues -- 5.59786 6.68025 6.68025 6.68204 6.68204
Alpha virt. eigenvalues -- 6.77441 6.92303 6.92303 6.98548 6.98548
Alpha virt. eigenvalues -- 7.05982 7.26688 7.26688 7.65506 7.65507
Alpha virt. eigenvalues -- 8.62963 8.72966 8.91500 8.91500 9.42640
Alpha virt. eigenvalues -- 9.91369 9.91369 10.51675 10.51675 11.05811
Alpha virt. eigenvalues -- 11.12910 11.12912 13.33630 13.56511 14.94192
Alpha virt. eigenvalues -- 14.94192 18.08758 27.19576 34.03297
Beta occ. eigenvalues -- -0.57174
Beta virt. eigenvalues -- 0.11038 0.14317 0.38140 0.38140 0.47370
Beta virt. eigenvalues -- 0.69504 0.70222 0.70222 0.89500 0.99280
Beta virt. eigenvalues -- 1.39592 1.57524 1.57524 1.84954 1.84954
Beta virt. eigenvalues -- 2.02019 2.08933 2.08933 2.42333 2.42333
Beta virt. eigenvalues -- 2.47988 2.47988 2.65543 2.67627 3.12851
Beta virt. eigenvalues -- 3.62655 3.70433 3.70433 4.00543 4.00543
Beta virt. eigenvalues -- 4.92944 5.45547 5.56837 5.56837 5.59786
Beta virt. eigenvalues -- 5.59786 6.68025 6.68025 6.68204 6.68204
Beta virt. eigenvalues -- 6.77441 6.92303 6.92303 6.98548 6.98548
Beta virt. eigenvalues -- 7.05982 7.26688 7.26688 7.65506 7.65507
Beta virt. eigenvalues -- 8.62963 8.72966 8.91500 8.91500 9.42640
Beta virt. eigenvalues -- 9.91369 9.91369 10.51675 10.51675 11.05811
Beta virt. eigenvalues -- 11.12910 11.12912 13.33630 13.56511 14.94192
Beta virt. eigenvalues -- 14.94192 18.08758 27.19576 34.03297
Alpha Molecular Orbital Coefficients:
1 2 3 4 5
O V V V V
Eigenvalues -- -0.57174 0.11038 0.14317 0.38140 0.38140
1 1 H 1S 0.09277 0.02366 0.01204 0.00000 0.00000
2 2S 0.20682 -0.23936 0.04586 0.00000 0.00000
3 3S 0.23356 -3.51537 1.27101 0.00000 0.00000
4 4S 0.06929 4.24799 -1.03334 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.18662 -0.37687
6 5PY 0.00000 0.00000 0.00000 -0.37687 -0.18662
7 5PZ 0.01362 -0.04545 -0.03509 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.66839 1.34980
9 6PY 0.00000 0.00000 0.00000 1.34980 0.66839
10 6PZ -0.01376 -0.10810 0.08814 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.34737 -0.70151
12 7PY 0.00000 0.00000 0.00000 -0.70151 -0.34737
13 7PZ 0.00728 -0.71012 -0.14610 0.00000 0.00000
14 8XX 0.00071 0.01691 -0.01763 0.00000 0.00000
15 8YY 0.00071 0.01691 -0.01763 0.00000 0.00000
16 8ZZ 0.00361 -0.00850 -0.04401 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 -0.00041 0.00083
19 8YZ 0.00000 0.00000 0.00000 0.00083 0.00041
20 9XX 0.00168 0.11650 -0.15318 0.00000 0.00000
21 9YY 0.00168 0.11650 -0.15318 0.00000 0.00000
22 9ZZ -0.00658 0.03319 -0.27322 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00559 -0.01130
25 9YZ 0.00000 0.00000 0.00000 -0.01130 -0.00559
26 10XXX 0.00000 0.00000 0.00000 0.27356 -0.55246
27 10YYY 0.00000 0.00000 0.00000 -0.55246 -0.27356
28 10ZZZ 0.00726 -0.02911 -0.09845 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 0.12234 -0.24707
30 10XXY 0.00000 0.00000 0.00000 -0.24707 -0.12234
31 10XXZ 0.00334 -0.00191 -0.02361 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.12477 -0.25196
33 10YZZ 0.00000 0.00000 0.00000 -0.25196 -0.12477
34 10YYZ 0.00334 -0.00191 -0.02361 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.09277 -0.02366 0.01204 0.00000 0.00000
37 2S 0.20682 0.23936 0.04586 0.00000 0.00000
38 3S 0.23356 3.51537 1.27101 0.00000 0.00000
39 4S 0.06929 -4.24799 -1.03334 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 0.18662 -0.37687
41 5PY 0.00000 0.00000 0.00000 -0.37687 -0.18662
42 5PZ -0.01362 -0.04545 0.03509 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 -0.66839 1.34980
44 6PY 0.00000 0.00000 0.00000 1.34980 0.66839
45 6PZ 0.01376 -0.10810 -0.08814 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.34737 -0.70151
47 7PY 0.00000 0.00000 0.00000 -0.70151 -0.34737
48 7PZ -0.00728 -0.71012 0.14610 0.00000 0.00000
49 8XX 0.00071 -0.01691 -0.01763 0.00000 0.00000
50 8YY 0.00071 -0.01691 -0.01763 0.00000 0.00000
51 8ZZ 0.00361 0.00850 -0.04401 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00041 -0.00083
54 8YZ 0.00000 0.00000 0.00000 -0.00083 -0.00041
55 9XX 0.00168 -0.11650 -0.15318 0.00000 0.00000
56 9YY 0.00168 -0.11650 -0.15318 0.00000 0.00000
57 9ZZ -0.00658 -0.03319 -0.27322 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.00559 0.01130
60 9YZ 0.00000 0.00000 0.00000 0.01130 0.00559
61 10XXX 0.00000 0.00000 0.00000 0.27356 -0.55246
62 10YYY 0.00000 0.00000 0.00000 -0.55246 -0.27356
63 10ZZZ -0.00726 -0.02911 0.09845 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.12234 -0.24707
65 10XXY 0.00000 0.00000 0.00000 -0.24707 -0.12234
66 10XXZ -0.00334 -0.00191 0.02361 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.12477 -0.25196
68 10YZZ 0.00000 0.00000 0.00000 -0.25196 -0.12477
69 10YYZ -0.00334 -0.00191 0.02361 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 -- 0.47370 0.69504 0.70222 0.70222 0.89500
1 1 H 1S 0.00277 0.02965 0.00000 0.00000 -0.15648
2 2S 1.68960 -0.51295 0.00000 0.00000 -0.93867
3 3S 15.04228 -1.30628 0.00000 0.00000 3.02961
4 4S -4.80190 0.59683 0.00000 0.00000 -0.77307
5 5PX 0.00000 0.00000 -0.22021 0.31325 0.00000
6 5PY 0.00000 0.00000 0.31325 0.22021 0.00000
7 5PZ 0.06469 0.27647 0.00000 0.00000 -0.01702
8 6PX 0.00000 0.00000 0.20480 -0.29133 0.00000
9 6PY 0.00000 0.00000 -0.29133 -0.20480 0.00000
10 6PZ 0.82316 -0.75655 0.00000 0.00000 -0.11148
11 7PX 0.00000 0.00000 -1.83938 2.61656 0.00000
12 7PY 0.00000 0.00000 2.61656 1.83938 0.00000
13 7PZ 2.74532 2.40050 0.00000 0.00000 0.81795
14 8XX -0.05906 0.02249 0.00000 0.00000 -0.04935
15 8YY -0.05906 0.02249 0.00000 0.00000 -0.04935
16 8ZZ 0.03720 0.05095 0.00000 0.00000 -0.15435
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
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21 9YY -0.37067 0.00385 0.00000 0.00000 -0.68534
22 9ZZ 0.00641 0.73717 0.00000 0.00000 -0.75586
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
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29 10XYY 0.00000 0.00000 -0.12064 0.17161 0.00000
30 10XXY 0.00000 0.00000 0.17161 0.12064 0.00000
31 10XXZ -0.04447 0.16786 0.00000 0.00000 -0.00091
32 10XZZ 0.00000 0.00000 -0.18184 0.25868 0.00000
33 10YZZ 0.00000 0.00000 0.25868 0.18184 0.00000
34 10YYZ -0.04447 0.16786 0.00000 0.00000 -0.00091
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.00277 0.02965 0.00000 0.00000 -0.15648
37 2S -1.68960 -0.51295 0.00000 0.00000 -0.93867
38 3S -15.04228 -1.30628 0.00000 0.00000 3.02961
39 4S 4.80190 0.59683 0.00000 0.00000 -0.77307
40 5PX 0.00000 0.00000 0.22021 -0.31325 0.00000
41 5PY 0.00000 0.00000 -0.31325 -0.22021 0.00000
42 5PZ 0.06469 -0.27647 0.00000 0.00000 0.01702
43 6PX 0.00000 0.00000 -0.20480 0.29133 0.00000
44 6PY 0.00000 0.00000 0.29133 0.20480 0.00000
45 6PZ 0.82316 0.75655 0.00000 0.00000 0.11148
46 7PX 0.00000 0.00000 1.83938 -2.61656 0.00000
47 7PY 0.00000 0.00000 -2.61656 -1.83938 0.00000
48 7PZ 2.74532 -2.40050 0.00000 0.00000 -0.81795
49 8XX 0.05906 0.02249 0.00000 0.00000 -0.04935
50 8YY 0.05906 0.02249 0.00000 0.00000 -0.04935
51 8ZZ -0.03720 0.05095 0.00000 0.00000 -0.15435
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.03716 0.05286 0.00000
54 8YZ 0.00000 0.00000 0.05286 0.03716 0.00000
55 9XX 0.37067 0.00385 0.00000 0.00000 -0.68534
56 9YY 0.37067 0.00385 0.00000 0.00000 -0.68534
57 9ZZ -0.00641 0.73717 0.00000 0.00000 -0.75586
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 -0.40453 0.57545 0.00000
60 9YZ 0.00000 0.00000 0.57545 0.40453 0.00000
61 10XXX 0.00000 0.00000 0.26976 -0.38373 0.00000
62 10YYY 0.00000 0.00000 -0.38373 -0.26976 0.00000
63 10ZZZ -0.00885 -0.50267 0.00000 0.00000 0.12350
64 10XYY 0.00000 0.00000 0.12064 -0.17161 0.00000
65 10XXY 0.00000 0.00000 -0.17161 -0.12064 0.00000
66 10XXZ -0.04447 -0.16786 0.00000 0.00000 0.00091
67 10XZZ 0.00000 0.00000 0.18184 -0.25868 0.00000
68 10YZZ 0.00000 0.00000 -0.25868 -0.18184 0.00000
69 10YYZ -0.04447 -0.16786 0.00000 0.00000 0.00091
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.99280 1.39592 1.57524 1.57524 1.84954
1 1 H 1S -0.02799 0.14420 0.00000 0.00000 0.00000
2 2S 16.16599 8.04227 0.00000 0.00000 0.00000
3 3S 75.22331 17.47169 0.00000 0.00000 0.00000
4 4S -2.90479 2.40622 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.79982 -0.95747 0.00000
6 5PY 0.00000 0.00000 -0.95747 0.79982 0.00000
7 5PZ 0.10496 -0.16620 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 3.09309 3.70274 0.00000
9 6PY 0.00000 0.00000 3.70274 -3.09309 0.00000
10 6PZ 5.68015 1.71762 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.57684 -0.69054 0.00000
12 7PY 0.00000 0.00000 -0.69054 0.57684 0.00000
13 7PZ 20.86412 7.08638 0.00000 0.00000 0.00000
14 8XX -0.08999 0.10133 0.00000 0.00000 -0.07365
15 8YY -0.08999 0.10133 0.00000 0.00000 0.07365
16 8ZZ 0.15419 -0.01392 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00396 0.00474 0.00000
19 8YZ 0.00000 0.00000 0.00474 -0.00396 0.00000
20 9XX 0.55982 1.59651 0.00000 0.00000 0.50351
21 9YY 0.55982 1.59651 0.00000 0.00000 -0.50351
22 9ZZ 3.09512 2.36431 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.02717 -0.03253 0.00000
25 9YZ 0.00000 0.00000 -0.03253 0.02717 0.00000
26 10XXX 0.00000 0.00000 -1.20892 -1.44720 0.00000
27 10YYY 0.00000 0.00000 -1.44720 1.20892 0.00000
28 10ZZZ 0.02943 0.04631 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.54065 -0.64721 0.00000
30 10XXY 0.00000 0.00000 -0.64721 0.54065 0.00000
31 10XXZ -0.05881 0.08682 0.00000 0.00000 -0.01323
32 10XZZ 0.00000 0.00000 -0.55752 -0.66740 0.00000
33 10YZZ 0.00000 0.00000 -0.66740 0.55752 0.00000
34 10YYZ -0.05881 0.08682 0.00000 0.00000 0.01323
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.02799 -0.14420 0.00000 0.00000 0.00000
37 2S -16.16599 -8.04227 0.00000 0.00000 0.00000
38 3S -75.22331 -17.47169 0.00000 0.00000 0.00000
39 4S 2.90479 -2.40622 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -0.79982 -0.95747 0.00000
41 5PY 0.00000 0.00000 -0.95747 0.79982 0.00000
42 5PZ 0.10496 -0.16620 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 3.09309 3.70274 0.00000
44 6PY 0.00000 0.00000 3.70274 -3.09309 0.00000
45 6PZ 5.68015 1.71762 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -0.57684 -0.69054 0.00000
47 7PY 0.00000 0.00000 -0.69054 0.57684 0.00000
48 7PZ 20.86412 7.08638 0.00000 0.00000 0.00000
49 8XX 0.08999 -0.10133 0.00000 0.00000 -0.07365
50 8YY 0.08999 -0.10133 0.00000 0.00000 0.07365
51 8ZZ -0.15419 0.01392 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.00396 -0.00474 0.00000
54 8YZ 0.00000 0.00000 -0.00474 0.00396 0.00000
55 9XX -0.55982 -1.59651 0.00000 0.00000 0.50351
56 9YY -0.55982 -1.59651 0.00000 0.00000 -0.50351
57 9ZZ -3.09512 -2.36431 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.02717 0.03253 0.00000
60 9YZ 0.00000 0.00000 0.03253 -0.02717 0.00000
61 10XXX 0.00000 0.00000 -1.20892 -1.44720 0.00000
62 10YYY 0.00000 0.00000 -1.44720 1.20892 0.00000
63 10ZZZ 0.02943 0.04631 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.54065 -0.64721 0.00000
65 10XXY 0.00000 0.00000 -0.64721 0.54065 0.00000
66 10XXZ -0.05881 0.08682 0.00000 0.00000 0.01323
67 10XZZ 0.00000 0.00000 -0.55752 -0.66740 0.00000
68 10YZZ 0.00000 0.00000 -0.66740 0.55752 0.00000
69 10YYZ -0.05881 0.08682 0.00000 0.00000 -0.01323
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 1.84954 2.02019 2.08933 2.08933 2.42333
1 1 H 1S 0.00000 0.00181 0.00000 0.00000 0.00000
2 2S 0.00000 -2.18529 0.00000 0.00000 0.00000
3 3S 0.00000 -1.78360 0.00000 0.00000 0.00000
4 4S 0.00000 0.46493 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.06412 0.35902 0.00000
6 5PY 0.00000 0.00000 0.35902 0.06412 0.00000
7 5PZ 0.00000 0.22178 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.45237 2.53284 0.00000
9 6PY 0.00000 0.00000 2.53284 0.45237 0.00000
10 6PZ 0.00000 -0.10423 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.58537 3.27754 0.00000
12 7PY 0.00000 0.00000 3.27754 0.58537 0.00000
13 7PZ 0.00000 2.42903 0.00000 0.00000 0.00000
14 8XX 0.00000 0.08345 0.00000 0.00000 0.00000
15 8YY 0.00000 0.08345 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.20816 0.00000 0.00000 0.00000
17 8XY -0.08504 0.00000 0.00000 0.00000 0.02027
18 8XZ 0.00000 0.00000 -0.04561 0.25535 0.00000
19 8YZ 0.00000 0.00000 0.25535 0.04561 0.00000
20 9XX 0.00000 0.14026 0.00000 0.00000 0.00000
21 9YY 0.00000 0.14026 0.00000 0.00000 0.00000
22 9ZZ 0.00000 2.84763 0.00000 0.00000 0.00000
23 9XY 0.58141 0.00000 0.00000 0.00000 1.80007
24 9XZ 0.00000 0.00000 -0.48366 2.70805 0.00000
25 9YZ 0.00000 0.00000 2.70805 0.48366 0.00000
26 10XXX 0.00000 0.00000 -0.04908 0.27482 0.00000
27 10YYY 0.00000 0.00000 0.27482 0.04908 0.00000
28 10ZZZ 0.00000 0.76158 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.02195 0.12290 0.00000
30 10XXY 0.00000 0.00000 0.12290 0.02195 0.00000
31 10XXZ 0.00000 0.14633 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -0.08876 0.49700 0.00000
33 10YZZ 0.00000 0.00000 0.49700 0.08876 0.00000
34 10YYZ 0.00000 0.14633 0.00000 0.00000 0.00000
35 10XYZ -0.01528 0.00000 0.00000 0.00000 0.30737
36 2 H 1S 0.00000 0.00181 0.00000 0.00000 0.00000
37 2S 0.00000 -2.18529 0.00000 0.00000 0.00000
38 3S 0.00000 -1.78360 0.00000 0.00000 0.00000
39 4S 0.00000 0.46493 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.06412 -0.35902 0.00000
41 5PY 0.00000 0.00000 -0.35902 -0.06412 0.00000
42 5PZ 0.00000 -0.22178 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 0.45237 -2.53284 0.00000
44 6PY 0.00000 0.00000 -2.53284 -0.45237 0.00000
45 6PZ 0.00000 0.10423 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.58537 -3.27754 0.00000
47 7PY 0.00000 0.00000 -3.27754 -0.58537 0.00000
48 7PZ 0.00000 -2.42903 0.00000 0.00000 0.00000
49 8XX 0.00000 0.08345 0.00000 0.00000 0.00000
50 8YY 0.00000 0.08345 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.20816 0.00000 0.00000 0.00000
52 8XY -0.08504 0.00000 0.00000 0.00000 -0.02027
53 8XZ 0.00000 0.00000 -0.04561 0.25535 0.00000
54 8YZ 0.00000 0.00000 0.25535 0.04561 0.00000
55 9XX 0.00000 0.14026 0.00000 0.00000 0.00000
56 9YY 0.00000 0.14026 0.00000 0.00000 0.00000
57 9ZZ 0.00000 2.84763 0.00000 0.00000 0.00000
58 9XY 0.58141 0.00000 0.00000 0.00000 -1.80007
59 9XZ 0.00000 0.00000 -0.48366 2.70805 0.00000
60 9YZ 0.00000 0.00000 2.70805 0.48366 0.00000
61 10XXX 0.00000 0.00000 0.04908 -0.27482 0.00000
62 10YYY 0.00000 0.00000 -0.27482 -0.04908 0.00000
63 10ZZZ 0.00000 -0.76158 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.02195 -0.12290 0.00000
65 10XXY 0.00000 0.00000 -0.12290 -0.02195 0.00000
66 10XXZ 0.00000 -0.14633 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.08876 -0.49700 0.00000
68 10YZZ 0.00000 0.00000 -0.49700 -0.08876 0.00000
69 10YYZ 0.00000 -0.14633 0.00000 0.00000 0.00000
70 10XYZ 0.01528 0.00000 0.00000 0.00000 0.30737
21 22 23 24 25
V V V V V
Eigenvalues -- 2.42333 2.47988 2.47988 2.65543 2.67627
1 1 H 1S 0.00000 0.00000 0.00000 -0.05642 -0.09676
2 2S 0.00000 0.00000 0.00000 41.54944 -0.35347
3 3S 0.00000 0.00000 0.00000 61.38849 3.02926
4 4S 0.00000 0.00000 0.00000 -1.45496 -0.47005
5 5PX 0.00000 -0.08011 -0.08963 0.00000 0.00000
6 5PY 0.00000 -0.08963 0.08011 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.13872 -0.16596
8 6PX 0.00000 -0.27527 -0.30798 0.00000 0.00000
9 6PY 0.00000 -0.30798 0.27527 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 17.14131 0.59240
11 7PX 0.00000 0.11382 0.12734 0.00000 0.00000
12 7PY 0.00000 0.12734 -0.11382 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 18.20869 1.01708
14 8XX 0.01755 0.00000 0.00000 -0.33807 -0.09832
15 8YY -0.01755 0.00000 0.00000 -0.33807 -0.09832
16 8ZZ 0.00000 0.00000 0.00000 0.50632 -0.28762
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.06652 -0.07442 0.00000 0.00000
19 8YZ 0.00000 -0.07442 0.06652 0.00000 0.00000
20 9XX 1.55891 0.00000 0.00000 -0.19650 -1.43162
21 9YY -1.55891 0.00000 0.00000 -0.19650 -1.43162
22 9ZZ 0.00000 0.00000 0.00000 7.10484 -0.54872
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.87424 0.97812 0.00000 0.00000
25 9YZ 0.00000 0.97812 -0.87424 0.00000 0.00000
26 10XXX 0.00000 -0.13522 -0.15129 0.00000 0.00000
27 10YYY 0.00000 -0.15129 0.13522 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 -0.39238 -0.39548
29 10XYY 0.00000 -0.06047 -0.06766 0.00000 0.00000
30 10XXY 0.00000 -0.06766 0.06047 0.00000 0.00000
31 10XXZ 0.26619 0.00000 0.00000 -0.42444 -0.09975
32 10XZZ 0.00000 0.13717 0.15347 0.00000 0.00000
33 10YZZ 0.00000 0.15347 -0.13717 0.00000 0.00000
34 10YYZ -0.26619 0.00000 0.00000 -0.42444 -0.09975
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00000 0.05642 -0.09676
37 2S 0.00000 0.00000 0.00000 -41.54944 -0.35347
38 3S 0.00000 0.00000 0.00000 -61.38849 3.02927
39 4S 0.00000 0.00000 0.00000 1.45496 -0.47005
40 5PX 0.00000 -0.08011 -0.08963 0.00000 0.00000
41 5PY 0.00000 -0.08963 0.08011 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.13872 0.16596
43 6PX 0.00000 -0.27527 -0.30798 0.00000 0.00000
44 6PY 0.00000 -0.30798 0.27527 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 17.14131 -0.59241
46 7PX 0.00000 0.11382 0.12734 0.00000 0.00000
47 7PY 0.00000 0.12734 -0.11382 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 18.20869 -1.01709
49 8XX -0.01755 0.00000 0.00000 0.33807 -0.09832
50 8YY 0.01755 0.00000 0.00000 0.33807 -0.09832
51 8ZZ 0.00000 0.00000 0.00000 -0.50632 -0.28762
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.06652 0.07442 0.00000 0.00000
54 8YZ 0.00000 0.07442 -0.06652 0.00000 0.00000
55 9XX -1.55891 0.00000 0.00000 0.19650 -1.43162
56 9YY 1.55891 0.00000 0.00000 0.19650 -1.43162
57 9ZZ 0.00000 0.00000 0.00000 -7.10484 -0.54872
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 -0.87424 -0.97812 0.00000 0.00000
60 9YZ 0.00000 -0.97812 0.87424 0.00000 0.00000
61 10XXX 0.00000 -0.13522 -0.15129 0.00000 0.00000
62 10YYY 0.00000 -0.15129 0.13522 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 -0.39238 0.39548
64 10XYY 0.00000 -0.06047 -0.06766 0.00000 0.00000
65 10XXY 0.00000 -0.06766 0.06047 0.00000 0.00000
66 10XXZ 0.26619 0.00000 0.00000 -0.42444 0.09975
67 10XZZ 0.00000 0.13717 0.15347 0.00000 0.00000
68 10YZZ 0.00000 0.15347 -0.13717 0.00000 0.00000
69 10YYZ -0.26619 0.00000 0.00000 -0.42444 0.09975
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 3.12851 3.62655 3.70433 3.70433 4.00543
1 1 H 1S 0.02293 0.04724 0.00000 0.00000 0.00000
2 2S 8.27937 -8.47891 0.00000 0.00000 0.00000
3 3S 7.63196 -0.65194 0.00000 0.00000 0.00000
4 4S 1.89067 0.16254 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -2.11972 -2.70368 -2.39623
6 5PY 0.00000 0.00000 -2.70368 2.11972 0.28146
7 5PZ -0.12818 -4.01879 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 14.94688 19.06459 7.41390
9 6PY 0.00000 0.00000 19.06459 -14.94688 -0.87084
10 6PZ 2.17626 18.30228 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 1.32851 1.69450 -0.71403
12 7PY 0.00000 0.00000 1.69450 -1.32851 0.08387
13 7PZ 4.39161 1.95605 0.00000 0.00000 0.00000
14 8XX 0.21740 0.18313 0.00000 0.00000 0.00000
15 8YY 0.21740 0.18313 0.00000 0.00000 0.00000
16 8ZZ -0.02928 0.57726 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.50361 0.64235 -0.01361
19 8YZ 0.00000 0.00000 0.64235 -0.50361 0.00160
20 9XX 2.31580 -0.41128 0.00000 0.00000 0.00000
21 9YY 2.31580 -0.41128 0.00000 0.00000 0.00000
22 9ZZ 3.44776 7.38820 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 3.86214 4.92612 0.07247
25 9YZ 0.00000 0.00000 4.92612 -3.86214 -0.00851
26 10XXX 0.00000 0.00000 -3.42946 -4.37424 -3.60480
27 10YYY 0.00000 0.00000 -4.37424 3.42946 0.42342
28 10ZZZ 0.30747 -4.55120 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -1.53370 -1.95622 -1.61212
30 10XXY 0.00000 0.00000 -1.95622 1.53370 0.18936
31 10XXZ 0.29792 -2.50132 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -0.96357 -1.22902 -1.59966
33 10YZZ 0.00000 0.00000 -1.22902 0.96357 0.18790
34 10YYZ 0.29792 -2.50132 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.02293 0.04724 0.00000 0.00000 0.00000
37 2S -8.27937 -8.47891 0.00000 0.00000 0.00000
38 3S -7.63196 -0.65194 0.00000 0.00000 0.00000
39 4S -1.89067 0.16255 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 2.11972 2.70368 -2.39623
41 5PY 0.00000 0.00000 2.70368 -2.11972 0.28146
42 5PZ -0.12818 4.01879 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -14.94688 -19.06459 7.41390
44 6PY 0.00000 0.00000 -19.06459 14.94688 -0.87084
45 6PZ 2.17626 -18.30228 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -1.32851 -1.69450 -0.71403
47 7PY 0.00000 0.00000 -1.69450 1.32851 0.08387
48 7PZ 4.39161 -1.95605 0.00000 0.00000 0.00000
49 8XX -0.21740 0.18313 0.00000 0.00000 0.00000
50 8YY -0.21740 0.18313 0.00000 0.00000 0.00000
51 8ZZ 0.02928 0.57726 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.50361 0.64235 0.01361
54 8YZ 0.00000 0.00000 0.64235 -0.50361 -0.00160
55 9XX -2.31580 -0.41128 0.00000 0.00000 0.00000
56 9YY -2.31580 -0.41128 0.00000 0.00000 0.00000
57 9ZZ -3.44776 7.38820 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 3.86214 4.92612 -0.07247
60 9YZ 0.00000 0.00000 4.92612 -3.86214 0.00851
61 10XXX 0.00000 0.00000 3.42946 4.37424 -3.60480
62 10YYY 0.00000 0.00000 4.37424 -3.42946 0.42342
63 10ZZZ 0.30747 4.55120 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 1.53370 1.95622 -1.61212
65 10XXY 0.00000 0.00000 1.95622 -1.53370 0.18936
66 10XXZ 0.29792 2.50132 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.96357 1.22902 -1.59966
68 10YZZ 0.00000 0.00000 1.22902 -0.96357 0.18790
69 10YYZ 0.29792 2.50132 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 -- 4.00543 4.92944 5.45547 5.56837 5.56837
1 1 H 1S 0.00000 -0.13489 0.00355 0.00000 0.00000
2 2S 0.00000 -3.49998 75.20274 0.00000 0.00000
3 3S 0.00000 1.47141 42.95804 0.00000 0.00000
4 4S 0.00000 -0.27086 -0.19736 0.00000 0.00000
5 5PX -0.28146 0.00000 0.00000 0.00000 0.00000
6 5PY -2.39623 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -5.31688 0.11501 0.00000 0.00000
8 6PX 0.87084 0.00000 0.00000 0.00000 0.00000
9 6PY 7.41390 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 19.23669 34.51321 0.00000 0.00000
11 7PX -0.08387 0.00000 0.00000 0.00000 0.00000
12 7PY -0.71403 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.50562 14.00694 0.00000 0.00000
14 8XX 0.00000 -0.02286 -0.51674 0.00000 0.00000
15 8YY 0.00000 -0.02286 -0.51674 0.00000 0.00000
16 8ZZ 0.00000 0.01296 0.98643 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.00160 0.00000 0.00000 0.00000 0.00000
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22 9ZZ 0.00000 2.71792 10.40488 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00851 0.00000 0.00000 0.00000 0.00000
25 9YZ 0.07247 0.00000 0.00000 0.00000 0.00000
26 10XXX -0.42342 0.00000 0.00000 -0.34150 -0.29466
27 10YYY -3.60480 0.00000 0.00000 0.29466 -0.34150
28 10ZZZ 0.00000 -7.39022 -0.86480 0.00000 0.00000
29 10XYY -0.18936 0.00000 0.00000 0.45818 0.39533
30 10XXY -1.61212 0.00000 0.00000 -0.39533 0.45818
31 10XXZ 0.00000 -3.28624 -0.67210 0.00000 0.00000
32 10XZZ -0.18790 0.00000 0.00000 0.00000 0.00000
33 10YZZ -1.59966 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00000 -3.28624 -0.67210 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 -0.13489 -0.00355 0.00000 0.00000
37 2S 0.00000 -3.49998 -75.20274 0.00000 0.00000
38 3S 0.00000 1.47141 -42.95804 0.00000 0.00000
39 4S 0.00000 -0.27086 0.19736 0.00000 0.00000
40 5PX -0.28146 0.00000 0.00000 0.00000 0.00000
41 5PY -2.39623 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00000 5.31688 0.11501 0.00000 0.00000
43 6PX 0.87084 0.00000 0.00000 0.00000 0.00000
44 6PY 7.41390 0.00000 0.00000 0.00000 0.00000
45 6PZ 0.00000 -19.23670 34.51321 0.00000 0.00000
46 7PX -0.08387 0.00000 0.00000 0.00000 0.00000
47 7PY -0.71403 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.50562 14.00694 0.00000 0.00000
49 8XX 0.00000 -0.02286 0.51674 0.00000 0.00000
50 8YY 0.00000 -0.02286 0.51674 0.00000 0.00000
51 8ZZ 0.00000 0.01296 -0.98643 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00160 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.01361 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 -0.87514 -0.81534 0.00000 0.00000
56 9YY 0.00000 -0.87514 -0.81534 0.00000 0.00000
57 9ZZ 0.00000 2.71792 -10.40488 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.00851 0.00000 0.00000 0.00000 0.00000
60 9YZ -0.07247 0.00000 0.00000 0.00000 0.00000
61 10XXX -0.42342 0.00000 0.00000 -0.34150 -0.29466
62 10YYY -3.60480 0.00000 0.00000 0.29466 -0.34150
63 10ZZZ 0.00000 7.39022 -0.86480 0.00000 0.00000
64 10XYY -0.18936 0.00000 0.00000 0.45818 0.39533
65 10XXY -1.61212 0.00000 0.00000 -0.39533 0.45818
66 10XXZ 0.00000 3.28624 -0.67210 0.00000 0.00000
67 10XZZ -0.18790 0.00000 0.00000 0.00000 0.00000
68 10YZZ -1.59966 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 3.28624 -0.67210 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 -- 5.59786 5.59786 6.68025 6.68025 6.68204
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 -6.03583 3.36862 0.00000 0.00000 0.00000
6 5PY -3.36862 -6.03583 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 25.02689 -13.96758 0.00000 0.00000 0.00000
9 6PY 13.96758 25.02689 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX -0.86626 0.48346 0.00000 0.00000 0.00000
12 7PY -0.48346 -0.86626 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 0.09406 0.18919
15 8YY 0.00000 0.00000 0.00000 -0.09406 -0.18919
16 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.10861 0.00000 0.00000
18 8XZ 0.41373 -0.23090 0.00000 0.00000 0.00000
19 8YZ 0.23090 0.41373 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 0.00000 -0.13508 1.40863
21 9YY 0.00000 0.00000 0.00000 0.13508 -1.40863
22 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 -0.15598 0.00000 0.00000
24 9XZ 2.93860 -1.64004 0.00000 0.00000 0.00000
25 9YZ 1.64004 2.93860 0.00000 0.00000 0.00000
26 10XXX -8.79598 4.90906 0.00000 0.00000 0.00000
27 10YYY -4.90906 -8.79598 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 10XYY -3.93368 2.19540 0.00000 0.00000 0.00000
30 10XXY -2.19540 -3.93368 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 0.00000 0.55598 1.24123
32 10XZZ -3.72955 2.08147 0.00000 0.00000 0.00000
33 10YZZ -2.08147 -3.72955 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 0.00000 -0.55598 -1.24123
35 10XYZ 0.00000 0.00000 0.64199 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 6.03583 -3.36862 0.00000 0.00000 0.00000
41 5PY 3.36862 6.03583 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PX -25.02689 13.96758 0.00000 0.00000 0.00000
44 6PY -13.96758 -25.02689 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PX 0.86626 -0.48346 0.00000 0.00000 0.00000
47 7PY 0.48346 0.86626 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 0.09406 -0.18919
50 8YY 0.00000 0.00000 0.00000 -0.09406 0.18919
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.10861 0.00000 0.00000
53 8XZ 0.41373 -0.23090 0.00000 0.00000 0.00000
54 8YZ 0.23090 0.41373 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 -0.13509 -1.40862
56 9YY 0.00000 0.00000 0.00000 0.13509 1.40862
57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 -0.15598 0.00000 0.00000
59 9XZ 2.93860 -1.64004 0.00000 0.00000 0.00000
60 9YZ 1.64004 2.93860 0.00000 0.00000 0.00000
61 10XXX 8.79598 -4.90906 0.00000 0.00000 0.00000
62 10YYY 4.90906 8.79598 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10XYY 3.93368 -2.19540 0.00000 0.00000 0.00000
65 10XXY 2.19540 3.93368 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00000 -0.55598 1.24123
67 10XZZ 3.72955 -2.08147 0.00000 0.00000 0.00000
68 10YZZ 2.08147 3.72955 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00000 0.55598 -1.24123
70 10XYZ 0.00000 0.00000 -0.64199 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 6.68204 6.77441 6.92303 6.92303 6.98548
1 1 H 1S 0.00000 -0.50862 0.00000 0.00000 0.00000
2 2S 0.00000 24.47658 0.00000 0.00000 0.00000
3 3S 0.00000 15.15902 0.00000 0.00000 0.00000
4 4S 0.00000 -1.39699 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00001 0.00000 -0.60748
6 5PY 0.00000 0.00000 0.00000 0.00001 0.30237
7 5PZ 0.00000 0.24429 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.00004 0.00002 0.11991
9 6PY 0.00000 0.00000 -0.00002 -0.00004 -0.05969
10 6PZ 0.00000 13.89317 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.08227
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.04095
13 7PZ 0.00000 3.42043 0.00000 0.00000 0.00000
14 8XX 0.00000 -0.86471 0.00000 0.00000 0.00000
15 8YY 0.00000 -0.86471 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.80119 0.00000 0.00000 0.00000
17 8XY 0.21846 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 -0.36405
19 8YZ 0.00000 0.00000 0.00000 0.00000 0.18120
20 9XX 0.00000 -1.73277 0.00000 0.00000 0.00000
21 9YY 0.00000 -1.73277 0.00000 0.00000 0.00000
22 9ZZ 0.00000 1.63959 0.00000 0.00000 0.00000
23 9XY 1.62654 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00000 1.13103
25 9YZ 0.00000 0.00000 0.00000 0.00000 -0.56296
26 10XXX 0.00000 0.00000 -0.73813 0.35867 -0.85256
27 10YYY 0.00000 0.00000 -0.35867 -0.73813 0.42436
28 10ZZZ 0.00000 -1.49067 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.99033 -0.48122 -0.38128
30 10XXY 0.00000 0.00000 0.48122 0.99033 0.18978
31 10XXZ 0.00000 -1.73783 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00001 0.00000 1.14007
33 10YZZ 0.00000 0.00000 0.00000 0.00001 -0.56746
34 10YYZ 0.00000 -1.73783 0.00000 0.00000 0.00000
35 10XYZ 1.43324 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.50862 0.00000 0.00000 0.00000
37 2S 0.00000 -24.47658 0.00000 0.00000 0.00000
38 3S 0.00000 -15.15902 0.00000 0.00000 0.00000
39 4S 0.00000 1.39699 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -0.00001 0.00000 -0.60748
41 5PY 0.00000 0.00000 0.00000 -0.00001 0.30237
42 5PZ 0.00000 0.24429 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00004 -0.00002 0.11991
44 6PY 0.00000 0.00000 0.00002 0.00004 -0.05969
45 6PZ 0.00000 13.89317 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 0.08227
47 7PY 0.00000 0.00000 0.00000 0.00000 -0.04095
48 7PZ 0.00000 3.42043 0.00000 0.00000 0.00000
49 8XX 0.00000 0.86471 0.00000 0.00000 0.00000
50 8YY 0.00000 0.86471 0.00000 0.00000 0.00000
51 8ZZ 0.00000 -0.80119 0.00000 0.00000 0.00000
52 8XY -0.21846 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.36405
54 8YZ 0.00000 0.00000 0.00000 0.00000 -0.18120
55 9XX 0.00000 1.73277 0.00000 0.00000 0.00000
56 9YY 0.00000 1.73277 0.00000 0.00000 0.00000
57 9ZZ 0.00000 -1.63959 0.00000 0.00000 0.00000
58 9XY -1.62654 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 -1.13103
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.56296
61 10XXX 0.00000 0.00000 0.73813 -0.35867 -0.85256
62 10YYY 0.00000 0.00000 0.35867 0.73813 0.42436
63 10ZZZ 0.00000 -1.49067 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.99033 0.48122 -0.38128
65 10XXY 0.00000 0.00000 -0.48122 -0.99033 0.18978
66 10XXZ 0.00000 -1.73783 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 -0.00001 0.00000 1.14007
68 10YZZ 0.00000 0.00000 0.00000 -0.00001 -0.56746
69 10YYZ 0.00000 -1.73783 0.00000 0.00000 0.00000
70 10XYZ 1.43325 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 6.98548 7.05982 7.26688 7.26688 7.65506
1 1 H 1S 0.00000 0.53503 0.00000 0.00000 0.00000
2 2S 0.00000 -7.72603 0.00000 0.00000 0.00000
3 3S 0.00000 -1.81584 0.00000 0.00000 0.00000
4 4S 0.00000 0.29443 0.00000 0.00000 0.00000
5 5PX -0.30237 0.00000 -1.93512 1.62539 0.00000
6 5PY -0.60748 0.00000 -1.62539 -1.93512 0.00000
7 5PZ 0.00000 -3.21262 0.00000 0.00000 0.00000
8 6PX 0.05969 0.00000 16.83932 -14.14410 0.00000
9 6PY 0.11991 0.00000 14.14410 16.83932 0.00000
10 6PZ 0.00000 13.59669 0.00000 0.00000 0.00000
11 7PX 0.04095 0.00000 1.30196 -1.09357 0.00000
12 7PY 0.08227 0.00000 1.09357 1.30196 0.00000
13 7PZ 0.00000 0.86031 0.00000 0.00000 0.00000
14 8XX 0.00000 0.36172 0.00000 0.00000 0.70624
15 8YY 0.00000 0.36172 0.00000 0.00000 -0.70624
16 8ZZ 0.00000 1.38693 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.18120 0.00000 1.03465 -0.86905 0.00000
19 8YZ -0.36405 0.00000 0.86905 1.03465 0.00000
20 9XX 0.00000 0.61556 0.00000 0.00000 -0.27091
21 9YY 0.00000 0.61556 0.00000 0.00000 0.27091
22 9ZZ 0.00000 5.78980 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.56296 0.00000 4.12496 -3.46474 0.00000
25 9YZ 1.13103 0.00000 3.46474 4.12496 0.00000
26 10XXX -0.42436 0.00000 -4.38952 3.68696 0.00000
27 10YYY -0.85256 0.00000 -3.68696 -4.38952 0.00000
28 10ZZZ 0.00000 -2.40647 0.00000 0.00000 0.00000
29 10XYY -0.18978 0.00000 -1.96305 1.64886 0.00000
30 10XXY -0.38128 0.00000 -1.64886 -1.96305 0.00000
31 10XXZ 0.00000 -2.26796 0.00000 0.00000 -0.34140
32 10XZZ 0.56746 0.00000 -0.20512 0.17229 0.00000
33 10YZZ 1.14007 0.00000 -0.17229 -0.20512 0.00000
34 10YYZ 0.00000 -2.26796 0.00000 0.00000 0.34140
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.53503 0.00000 0.00000 0.00000
37 2S 0.00000 -7.72603 0.00000 0.00000 0.00000
38 3S 0.00000 -1.81584 0.00000 0.00000 0.00000
39 4S 0.00000 0.29443 0.00000 0.00000 0.00000
40 5PX -0.30237 0.00000 1.93512 -1.62539 0.00000
41 5PY -0.60748 0.00000 1.62539 1.93512 0.00000
42 5PZ 0.00000 3.21262 0.00000 0.00000 0.00000
43 6PX 0.05969 0.00000 -16.83932 14.14410 0.00000
44 6PY 0.11991 0.00000 -14.14410 -16.83932 0.00000
45 6PZ 0.00000 -13.59669 0.00000 0.00000 0.00000
46 7PX 0.04095 0.00000 -1.30196 1.09357 0.00000
47 7PY 0.08227 0.00000 -1.09357 -1.30196 0.00000
48 7PZ 0.00000 -0.86031 0.00000 0.00000 0.00000
49 8XX 0.00000 0.36172 0.00000 0.00000 0.70624
50 8YY 0.00000 0.36172 0.00000 0.00000 -0.70624
51 8ZZ 0.00000 1.38693 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.18120 0.00000 1.03465 -0.86905 0.00000
54 8YZ 0.36405 0.00000 0.86905 1.03465 0.00000
55 9XX 0.00000 0.61556 0.00000 0.00000 -0.27091
56 9YY 0.00000 0.61556 0.00000 0.00000 0.27091
57 9ZZ 0.00000 5.78980 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.56296 0.00000 4.12496 -3.46474 0.00000
60 9YZ -1.13103 0.00000 3.46474 4.12496 0.00000
61 10XXX -0.42436 0.00000 4.38952 -3.68696 0.00000
62 10YYY -0.85256 0.00000 3.68696 4.38952 0.00000
63 10ZZZ 0.00000 2.40647 0.00000 0.00000 0.00000
64 10XYY -0.18978 0.00000 1.96305 -1.64886 0.00000
65 10XXY -0.38128 0.00000 1.64886 1.96305 0.00000
66 10XXZ 0.00000 2.26796 0.00000 0.00000 0.34140
67 10XZZ 0.56746 0.00000 0.20512 -0.17229 0.00000
68 10YZZ 1.14007 0.00000 0.17229 0.20512 0.00000
69 10YYZ 0.00000 2.26796 0.00000 0.00000 -0.34140
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 7.65507 8.62963 8.72966 8.91500 8.91500
1 1 H 1S 0.00000 0.52053 -0.18797 0.00000 0.00000
2 2S 0.00000 2.56884 78.17725 0.00000 0.00000
3 3S 0.00000 -0.86904 10.81781 0.00000 0.00000
4 4S 0.00000 0.08793 0.28036 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -1.22728 -0.10868
6 5PY 0.00000 0.00000 0.00000 0.10868 -1.22728
7 5PZ 0.00000 1.01722 -2.86583 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 5.72603 0.50707
9 6PY 0.00000 0.00000 0.00000 -0.50707 5.72603
10 6PZ 0.00000 -4.20824 51.03794 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.39795 -0.03524
12 7PY 0.00000 0.00000 0.00000 0.03524 -0.39795
13 7PZ 0.00000 -1.20643 4.39289 0.00000 0.00000
14 8XX 0.00000 -0.47303 -0.68111 0.00000 0.00000
15 8YY 0.00000 -0.47303 -0.68111 0.00000 0.00000
16 8ZZ 0.00000 0.31724 2.57798 0.00000 0.00000
17 8XY 0.81549 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.27612 0.02445
19 8YZ 0.00000 0.00000 0.00000 -0.02445 0.27612
20 9XX 0.00000 0.78085 2.41107 0.00000 0.00000
21 9YY 0.00000 0.78085 2.41107 0.00000 0.00000
22 9ZZ 0.00000 -2.09348 9.53874 0.00000 0.00000
23 9XY -0.31282 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.15892 0.01407
25 9YZ 0.00000 0.00000 0.00000 -0.01407 0.15892
26 10XXX 0.00000 0.00000 0.00000 -3.42173 -0.30301
27 10YYY 0.00000 0.00000 0.00000 0.30301 -3.42173
28 10ZZZ 0.00000 0.33335 -9.09260 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -1.53025 -0.13551
30 10XXY 0.00000 0.00000 0.00000 0.13551 -1.53025
31 10XXZ 0.00000 0.67244 -2.91605 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.98048 -0.08683
33 10YZZ 0.00000 0.00000 0.00000 0.08683 -0.98048
34 10YYZ 0.00000 0.67244 -2.91605 0.00000 0.00000
35 10XYZ -0.39422 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.52053 0.18797 0.00000 0.00000
37 2S 0.00000 2.56884 -78.17725 0.00000 0.00000
38 3S 0.00000 -0.86904 -10.81781 0.00000 0.00000
39 4S 0.00000 0.08793 -0.28036 0.00000 0.00000
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44 6PY 0.00000 0.00000 0.00000 -0.50707 5.72603
45 6PZ 0.00000 4.20824 51.03794 0.00000 0.00000
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47 7PY 0.00000 0.00000 0.00000 0.03524 -0.39795
48 7PZ 0.00000 1.20643 4.39289 0.00000 0.00000
49 8XX 0.00000 -0.47303 0.68111 0.00000 0.00000
50 8YY 0.00000 -0.47303 0.68111 0.00000 0.00000
51 8ZZ 0.00000 0.31724 -2.57798 0.00000 0.00000
52 8XY 0.81549 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.27612 -0.02445
54 8YZ 0.00000 0.00000 0.00000 0.02445 -0.27612
55 9XX 0.00000 0.78085 -2.41107 0.00000 0.00000
56 9YY 0.00000 0.78085 -2.41107 0.00000 0.00000
57 9ZZ 0.00000 -2.09348 -9.53874 0.00000 0.00000
58 9XY -0.31282 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.15892 -0.01407
60 9YZ 0.00000 0.00000 0.00000 0.01407 -0.15892
61 10XXX 0.00000 0.00000 0.00000 -3.42173 -0.30301
62 10YYY 0.00000 0.00000 0.00000 0.30301 -3.42173
63 10ZZZ 0.00000 -0.33335 -9.09260 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -1.53025 -0.13551
65 10XXY 0.00000 0.00000 0.00000 0.13551 -1.53025
66 10XXZ 0.00000 -0.67244 -2.91605 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.98048 -0.08683
68 10YZZ 0.00000 0.00000 0.00000 0.08683 -0.98048
69 10YYZ 0.00000 -0.67244 -2.91605 0.00000 0.00000
70 10XYZ 0.39422 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 9.42640 9.91369 9.91369 10.51675 10.51675
1 1 H 1S -0.19846 0.00000 0.00000 0.00000 0.00000
2 2S -2.64302 0.00000 0.00000 0.00000 0.00000
3 3S 0.97737 0.00000 0.00000 0.00000 0.00000
4 4S -0.15404 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -3.22057 2.00899 -0.67999 0.60839
6 5PY 0.00000 -2.00899 -3.22057 -0.60839 -0.67999
7 5PZ -3.45541 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 14.91068 -9.30127 -1.01192 0.90537
9 6PY 0.00000 9.30127 14.91068 -0.90537 -1.01192
10 6PZ 15.73109 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.58555 0.36527 0.08250 -0.07381
12 7PY 0.00000 -0.36527 -0.58555 0.07381 0.08250
13 7PZ -0.01779 0.00000 0.00000 0.00000 0.00000
14 8XX 0.14038 0.00000 0.00000 0.00000 0.00000
15 8YY 0.14038 0.00000 0.00000 0.00000 0.00000
16 8ZZ -0.48792 0.00000 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 -0.31102 0.19402 0.48267 -0.43184
19 8YZ 0.00000 -0.19402 -0.31102 0.43184 0.48267
20 9XX -0.74668 0.00000 0.00000 0.00000 0.00000
21 9YY -0.74668 0.00000 0.00000 0.00000 0.00000
22 9ZZ 2.39544 0.00000 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 1.29701 -0.80908 0.36137 -0.32332
25 9YZ 0.00000 0.80908 1.29701 0.32332 0.36137
26 10XXX 0.00000 -6.42701 4.00916 0.19737 -0.17659
27 10YYY 0.00000 -4.00916 -6.42701 0.17659 0.19737
28 10ZZZ -6.14669 0.00000 0.00000 0.00000 0.00000
29 10XYY 0.00000 -2.87424 1.79295 0.08827 -0.07897
30 10XXY 0.00000 -1.79295 -2.87424 0.07897 0.08827
31 10XXZ -3.19038 0.00000 0.00000 0.00000 0.00000
32 10XZZ 0.00000 -2.62665 1.63850 1.22817 -1.09884
33 10YZZ 0.00000 -1.63850 -2.62665 1.09884 1.22817
34 10YYZ -3.19038 0.00000 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.19846 0.00000 0.00000 0.00000 0.00000
37 2S -2.64302 0.00000 0.00000 0.00000 0.00000
38 3S 0.97737 0.00000 0.00000 0.00000 0.00000
39 4S -0.15404 0.00000 0.00000 0.00000 0.00000
40 5PX 0.00000 3.22057 -2.00899 -0.67999 0.60839
41 5PY 0.00000 2.00899 3.22057 -0.60839 -0.67999
42 5PZ 3.45541 0.00000 0.00000 0.00000 0.00000
43 6PX 0.00000 -14.91068 9.30127 -1.01192 0.90537
44 6PY 0.00000 -9.30127 -14.91068 -0.90537 -1.01192
45 6PZ -15.73109 0.00000 0.00000 0.00000 0.00000
46 7PX 0.00000 0.58555 -0.36527 0.08250 -0.07381
47 7PY 0.00000 0.36527 0.58555 0.07381 0.08250
48 7PZ 0.01779 0.00000 0.00000 0.00000 0.00000
49 8XX 0.14038 0.00000 0.00000 0.00000 0.00000
50 8YY 0.14038 0.00000 0.00000 0.00000 0.00000
51 8ZZ -0.48792 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 -0.31102 0.19402 -0.48267 0.43184
54 8YZ 0.00000 -0.19402 -0.31102 -0.43184 -0.48267
55 9XX -0.74668 0.00000 0.00000 0.00000 0.00000
56 9YY -0.74668 0.00000 0.00000 0.00000 0.00000
57 9ZZ 2.39544 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 1.29701 -0.80908 -0.36137 0.32332
60 9YZ 0.00000 0.80908 1.29701 -0.32332 -0.36137
61 10XXX 0.00000 6.42701 -4.00916 0.19737 -0.17659
62 10YYY 0.00000 4.00916 6.42701 0.17659 0.19737
63 10ZZZ 6.14669 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.00000 2.87424 -1.79295 0.08827 -0.07897
65 10XXY 0.00000 1.79295 2.87424 0.07897 0.08827
66 10XXZ 3.19038 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 2.62665 -1.63850 1.22817 -1.09884
68 10YZZ 0.00000 1.63850 2.62665 1.09884 1.22817
69 10YYZ 3.19038 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 -- 11.05811 11.12910 11.12912 13.33630 13.56511
1 1 H 1S 0.00245 0.00000 0.00000 -0.40964 -0.62906
2 2S 20.63866 0.00000 0.00000 52.05398 7.92461
3 3S 20.51947 0.00000 0.00000 15.53235 2.06570
4 4S -0.31562 0.00000 0.00000 -0.97451 -0.29136
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 3.27820 0.00000 0.00000 1.02270 0.36788
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 -3.94514 0.00000 0.00000 26.79053 -2.65356
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 6.17491 0.00000 0.00000 4.06997 -0.27625
14 8XX -0.62610 1.46729 0.00000 -2.65415 -1.58053
15 8YY -0.62610 -1.46729 0.00000 -2.65415 -1.58053
16 8ZZ 0.68376 0.00000 0.00000 0.74594 -3.32810
17 8XY 0.00000 0.00000 1.69428 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 -1.49766 0.59091 0.00000 -1.32897 -1.40369
21 9YY -1.49766 -0.59091 0.00000 -1.32897 -1.40369
22 9ZZ 1.34570 0.00000 0.00000 3.60341 -2.93436
23 9XY 0.00000 0.00000 0.68233 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 7.05410 0.00000 0.00000 -3.17486 -0.60765
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 2.61408 1.20155 0.00000 -1.77892 0.34821
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 2.61408 -1.20155 0.00000 -1.77892 0.34821
35 10XYZ 0.00000 0.00000 1.38743 0.00000 0.00000
36 2 H 1S -0.00245 0.00000 0.00000 0.40964 -0.62906
37 2S -20.63866 0.00000 0.00000 -52.05398 7.92461
38 3S -20.51947 0.00000 0.00000 -15.53235 2.06570
39 4S 0.31562 0.00000 0.00000 0.97451 -0.29136
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 3.27820 0.00000 0.00000 1.02270 -0.36788
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 -3.94514 0.00000 0.00000 26.79053 2.65356
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 6.17491 0.00000 0.00000 4.06997 0.27625
49 8XX 0.62610 -1.46729 0.00000 2.65415 -1.58053
50 8YY 0.62610 1.46729 0.00000 2.65415 -1.58053
51 8ZZ -0.68376 0.00000 0.00000 -0.74594 -3.32810
52 8XY 0.00000 0.00000 -1.69428 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 1.49766 -0.59091 0.00000 1.32897 -1.40369
56 9YY 1.49766 0.59091 0.00000 1.32897 -1.40369
57 9ZZ -1.34570 0.00000 0.00000 -3.60341 -2.93436
58 9XY 0.00000 0.00000 -0.68233 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 7.05410 0.00000 0.00000 -3.17486 0.60765
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 2.61408 1.20155 0.00000 -1.77892 -0.34821
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 2.61408 -1.20155 0.00000 -1.77892 -0.34821
70 10XYZ 0.00000 0.00000 1.38743 0.00000 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 14.94192 14.94192 18.08758 27.19576 34.03297
1 1 H 1S 0.00000 0.00000 0.59379 -5.16002 -6.19554
2 2S 0.00000 0.00000 127.53973 9.20498 8.09065
3 3S 0.00000 0.00000 13.43186 2.70325 0.38234
4 4S 0.00000 0.00000 1.94410 -0.32049 -1.06842
5 5PX -1.21639 3.17247 0.00000 0.00000 0.00000
6 5PY 3.17247 1.21639 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -22.01494 0.67495 -2.62136
8 6PX -1.25262 3.26696 0.00000 0.00000 0.00000
9 6PY 3.26696 1.25262 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 124.43022 -1.05777 -0.73805
11 7PX -0.42524 1.10906 0.00000 0.00000 0.00000
12 7PY 1.10906 0.42524 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 8.00593 1.04589 -1.21932
14 8XX 0.00000 0.00000 -1.16311 -3.31407 -3.03331
15 8YY 0.00000 0.00000 -1.16311 -3.31407 -3.03331
16 8ZZ 0.00000 0.00000 1.59870 -1.79380 -4.88123
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -1.26892 3.30948 0.00000 0.00000 0.00000
19 8YZ 3.30948 1.26892 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 10.41217 -2.41570 -2.57877
21 9YY 0.00000 0.00000 10.41217 -2.41570 -2.57877
22 9ZZ 0.00000 0.00000 25.07401 -0.87745 -2.96511
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ -0.77671 2.02573 0.00000 0.00000 0.00000
25 9YZ 2.02573 0.77671 0.00000 0.00000 0.00000
26 10XXX -0.21079 0.54975 0.00000 0.00000 0.00000
27 10YYY 0.54975 0.21079 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 -33.35079 2.21870 -0.45704
29 10XYY -0.09427 0.24586 0.00000 0.00000 0.00000
30 10XXY 0.24586 0.09427 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 -15.95413 0.34287 0.27371
32 10XZZ -0.76001 1.98219 0.00000 0.00000 0.00000
33 10YZZ 1.98219 0.76001 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 -15.95413 0.34287 0.27371
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 -0.59379 -5.16002 6.19554
37 2S 0.00000 0.00000-127.53973 9.20498 -8.09065
38 3S 0.00000 0.00000 -13.43186 2.70325 -0.38234
39 4S 0.00000 0.00000 -1.94410 -0.32049 1.06842
40 5PX 1.21639 -3.17247 0.00000 0.00000 0.00000
41 5PY -3.17247 -1.21639 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 -22.01494 -0.67495 -2.62136
43 6PX 1.25262 -3.26696 0.00000 0.00000 0.00000
44 6PY -3.26696 -1.25262 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 124.43022 1.05777 -0.73805
46 7PX 0.42524 -1.10906 0.00000 0.00000 0.00000
47 7PY -1.10906 -0.42524 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 8.00593 -1.04589 -1.21932
49 8XX 0.00000 0.00000 1.16311 -3.31407 3.03331
50 8YY 0.00000 0.00000 1.16311 -3.31407 3.03331
51 8ZZ 0.00000 0.00000 -1.59870 -1.79380 4.88123
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ -1.26892 3.30948 0.00000 0.00000 0.00000
54 8YZ 3.30948 1.26892 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 -10.41217 -2.41570 2.57877
56 9YY 0.00000 0.00000 -10.41217 -2.41570 2.57877
57 9ZZ 0.00000 0.00000 -25.07401 -0.87745 2.96511
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.77671 2.02573 0.00000 0.00000 0.00000
60 9YZ 2.02573 0.77671 0.00000 0.00000 0.00000
61 10XXX 0.21079 -0.54975 0.00000 0.00000 0.00000
62 10YYY -0.54975 -0.21079 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 -33.35079 -2.21870 -0.45704
64 10XYY 0.09427 -0.24586 0.00000 0.00000 0.00000
65 10XXY -0.24586 -0.09427 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 -15.95413 -0.34287 0.27371
67 10XZZ 0.76001 -1.98219 0.00000 0.00000 0.00000
68 10YZZ -1.98219 -0.76001 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 -15.95413 -0.34287 0.27371
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 -- -0.57174 0.11038 0.14317 0.38140 0.38140
1 1 H 1S 0.09277 0.02366 0.01204 0.00000 0.00000
2 2S 0.20682 -0.23936 0.04586 0.00000 0.00000
3 3S 0.23356 -3.51537 1.27101 0.00000 0.00000
4 4S 0.06929 4.24799 -1.03334 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -0.31091 -0.28318
6 5PY 0.00000 0.00000 0.00000 0.28318 -0.31091
7 5PZ 0.01362 -0.04545 -0.03509 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 1.11356 1.01425
9 6PY 0.00000 0.00000 0.00000 -1.01425 1.11356
10 6PZ -0.01376 -0.10810 0.08814 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.57873 -0.52712
12 7PY 0.00000 0.00000 0.00000 0.52712 -0.57873
13 7PZ 0.00728 -0.71012 -0.14610 0.00000 0.00000
14 8XX 0.00071 0.01691 -0.01763 0.00000 0.00000
15 8YY 0.00071 0.01691 -0.01763 0.00000 0.00000
16 8ZZ 0.00361 -0.00850 -0.04401 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00068 0.00062
19 8YZ 0.00000 0.00000 0.00000 -0.00062 0.00068
20 9XX 0.00168 0.11650 -0.15318 0.00000 0.00000
21 9YY 0.00168 0.11650 -0.15318 0.00000 0.00000
22 9ZZ -0.00658 0.03319 -0.27322 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 -0.00932 -0.00849
25 9YZ 0.00000 0.00000 0.00000 0.00849 -0.00932
26 10XXX 0.00000 0.00000 0.00000 -0.45576 -0.41512
27 10YYY 0.00000 0.00000 0.00000 0.41512 -0.45576
28 10ZZZ 0.00726 -0.02911 -0.09845 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -0.20382 -0.18565
30 10XXY 0.00000 0.00000 0.00000 0.18565 -0.20382
31 10XXZ 0.00334 -0.00191 -0.02361 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.20786 -0.18933
33 10YZZ 0.00000 0.00000 0.00000 0.18933 -0.20786
34 10YYZ 0.00334 -0.00191 -0.02361 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.09277 -0.02366 0.01204 0.00000 0.00000
37 2S 0.20682 0.23936 0.04586 0.00000 0.00000
38 3S 0.23356 3.51537 1.27101 0.00000 0.00000
39 4S 0.06929 -4.24799 -1.03334 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -0.31091 -0.28318
41 5PY 0.00000 0.00000 0.00000 0.28318 -0.31091
42 5PZ -0.01362 -0.04545 0.03509 0.00000 0.00000
43 6PX 0.00000 0.00000 0.00000 1.11356 1.01425
44 6PY 0.00000 0.00000 0.00000 -1.01425 1.11356
45 6PZ 0.01376 -0.10810 -0.08814 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.57873 -0.52712
47 7PY 0.00000 0.00000 0.00000 0.52712 -0.57873
48 7PZ -0.00728 -0.71012 0.14610 0.00000 0.00000
49 8XX 0.00071 -0.01691 -0.01763 0.00000 0.00000
50 8YY 0.00071 -0.01691 -0.01763 0.00000 0.00000
51 8ZZ 0.00361 0.00850 -0.04401 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.00068 -0.00062
54 8YZ 0.00000 0.00000 0.00000 0.00062 -0.00068
55 9XX 0.00168 -0.11650 -0.15318 0.00000 0.00000
56 9YY 0.00168 -0.11650 -0.15318 0.00000 0.00000
57 9ZZ -0.00658 -0.03319 -0.27322 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00932 0.00849
60 9YZ 0.00000 0.00000 0.00000 -0.00849 0.00932
61 10XXX 0.00000 0.00000 0.00000 -0.45576 -0.41512
62 10YYY 0.00000 0.00000 0.00000 0.41512 -0.45576
63 10ZZZ -0.00726 -0.02911 0.09845 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -0.20382 -0.18565
65 10XXY 0.00000 0.00000 0.00000 0.18565 -0.20382
66 10XXZ -0.00334 -0.00191 0.02361 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.20786 -0.18933
68 10YZZ 0.00000 0.00000 0.00000 0.18933 -0.20786
69 10YYZ -0.00334 -0.00191 0.02361 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 -- 0.47370 0.69504 0.70222 0.70222 0.89500
1 1 H 1S 0.00277 0.02965 0.00000 0.00000 -0.15648
2 2S 1.68960 -0.51295 0.00000 0.00000 -0.93867
3 3S 15.04228 -1.30628 0.00000 0.00000 3.02961
4 4S -4.80190 0.59683 0.00000 0.00000 -0.77307
5 5PX 0.00000 0.00000 -0.24399 0.29510 0.00000
6 5PY 0.00000 0.00000 0.29510 0.24399 0.00000
7 5PZ 0.06469 0.27647 0.00000 0.00000 -0.01702
8 6PX 0.00000 0.00000 0.22692 -0.27445 0.00000
9 6PY 0.00000 0.00000 -0.27445 -0.22692 0.00000
10 6PZ 0.82316 -0.75655 0.00000 0.00000 -0.11148
11 7PX 0.00000 0.00000 -2.03805 2.46496 0.00000
12 7PY 0.00000 0.00000 2.46496 2.03805 0.00000
13 7PZ 2.74532 2.40050 0.00000 0.00000 0.81795
14 8XX -0.05906 0.02249 0.00000 0.00000 -0.04935
15 8YY -0.05906 0.02249 0.00000 0.00000 -0.04935
16 8ZZ 0.03720 0.05095 0.00000 0.00000 -0.15435
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 -0.04117 0.04979 0.00000
19 8YZ 0.00000 0.00000 0.04979 0.04117 0.00000
20 9XX -0.37067 0.00385 0.00000 0.00000 -0.68534
21 9YY -0.37067 0.00385 0.00000 0.00000 -0.68534
22 9ZZ 0.00641 0.73717 0.00000 0.00000 -0.75586
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.44822 0.54211 0.00000
25 9YZ 0.00000 0.00000 0.54211 0.44822 0.00000
26 10XXX 0.00000 0.00000 -0.29889 0.36150 0.00000
27 10YYY 0.00000 0.00000 0.36150 0.29889 0.00000
28 10ZZZ -0.00885 0.50267 0.00000 0.00000 -0.12350
29 10XYY 0.00000 0.00000 -0.13367 0.16167 0.00000
30 10XXY 0.00000 0.00000 0.16167 0.13367 0.00000
31 10XXZ -0.04447 0.16786 0.00000 0.00000 -0.00091
32 10XZZ 0.00000 0.00000 -0.20148 0.24369 0.00000
33 10YZZ 0.00000 0.00000 0.24369 0.20148 0.00000
34 10YYZ -0.04447 0.16786 0.00000 0.00000 -0.00091
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.00277 0.02965 0.00000 0.00000 -0.15648
37 2S -1.68960 -0.51295 0.00000 0.00000 -0.93867
38 3S -15.04228 -1.30628 0.00000 0.00000 3.02961
39 4S 4.80190 0.59683 0.00000 0.00000 -0.77307
40 5PX 0.00000 0.00000 0.24399 -0.29510 0.00000
41 5PY 0.00000 0.00000 -0.29510 -0.24399 0.00000
42 5PZ 0.06469 -0.27647 0.00000 0.00000 0.01702
43 6PX 0.00000 0.00000 -0.22692 0.27445 0.00000
44 6PY 0.00000 0.00000 0.27445 0.22692 0.00000
45 6PZ 0.82316 0.75655 0.00000 0.00000 0.11148
46 7PX 0.00000 0.00000 2.03805 -2.46496 0.00000
47 7PY 0.00000 0.00000 -2.46496 -2.03805 0.00000
48 7PZ 2.74532 -2.40050 0.00000 0.00000 -0.81795
49 8XX 0.05906 0.02249 0.00000 0.00000 -0.04935
50 8YY 0.05906 0.02249 0.00000 0.00000 -0.04935
51 8ZZ -0.03720 0.05095 0.00000 0.00000 -0.15435
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.04117 0.04979 0.00000
54 8YZ 0.00000 0.00000 0.04979 0.04117 0.00000
55 9XX 0.37067 0.00385 0.00000 0.00000 -0.68534
56 9YY 0.37067 0.00385 0.00000 0.00000 -0.68534
57 9ZZ -0.00641 0.73717 0.00000 0.00000 -0.75586
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 -0.44822 0.54211 0.00000
60 9YZ 0.00000 0.00000 0.54211 0.44822 0.00000
61 10XXX 0.00000 0.00000 0.29889 -0.36150 0.00000
62 10YYY 0.00000 0.00000 -0.36150 -0.29889 0.00000
63 10ZZZ -0.00885 -0.50267 0.00000 0.00000 0.12350
64 10XYY 0.00000 0.00000 0.13367 -0.16167 0.00000
65 10XXY 0.00000 0.00000 -0.16167 -0.13367 0.00000
66 10XXZ -0.04447 -0.16786 0.00000 0.00000 0.00091
67 10XZZ 0.00000 0.00000 0.20148 -0.24369 0.00000
68 10YZZ 0.00000 0.00000 -0.24369 -0.20148 0.00000
69 10YYZ -0.04447 -0.16786 0.00000 0.00000 0.00091
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
V V V V V
Eigenvalues -- 0.99280 1.39592 1.57524 1.57524 1.84954
1 1 H 1S -0.02799 0.14420 0.00000 0.00000 0.00000
2 2S 16.16599 8.04227 0.00000 0.00000 0.00000
3 3S 75.22331 17.47169 0.00000 0.00000 0.00000
4 4S -2.90479 2.40622 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -1.06996 -0.64159 0.00000
6 5PY 0.00000 0.00000 0.64159 -1.06996 0.00000
7 5PZ 0.10496 -0.16620 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 4.13779 2.48116 0.00000
9 6PY 0.00000 0.00000 -2.48116 4.13779 0.00000
10 6PZ 5.68015 1.71762 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.77167 -0.46272 0.00000
12 7PY 0.00000 0.00000 0.46272 -0.77167 0.00000
13 7PZ 20.86412 7.08638 0.00000 0.00000 0.00000
14 8XX -0.08999 0.10133 0.00000 0.00000 -0.07365
15 8YY -0.08999 0.10133 0.00000 0.00000 0.07365
16 8ZZ 0.15419 -0.01392 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00530 0.00318 0.00000
19 8YZ 0.00000 0.00000 -0.00318 0.00530 0.00000
20 9XX 0.55982 1.59651 0.00000 0.00000 0.50351
21 9YY 0.55982 1.59651 0.00000 0.00000 -0.50351
22 9ZZ 3.09512 2.36431 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 -0.03635 -0.02180 0.00000
25 9YZ 0.00000 0.00000 0.02180 -0.03635 0.00000
26 10XXX 0.00000 0.00000 -1.61724 -0.96975 0.00000
27 10YYY 0.00000 0.00000 0.96975 -1.61724 0.00000
28 10ZZZ 0.02943 0.04631 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.72325 -0.43369 0.00000
30 10XXY 0.00000 0.00000 0.43369 -0.72325 0.00000
31 10XXZ -0.05881 0.08682 0.00000 0.00000 -0.01323
32 10XZZ 0.00000 0.00000 -0.74582 -0.44722 0.00000
33 10YZZ 0.00000 0.00000 0.44722 -0.74582 0.00000
34 10YYZ -0.05881 0.08682 0.00000 0.00000 0.01323
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.02799 -0.14420 0.00000 0.00000 0.00000
37 2S -16.16599 -8.04227 0.00000 0.00000 0.00000
38 3S -75.22331 -17.47169 0.00000 0.00000 0.00000
39 4S 2.90479 -2.40622 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -1.06996 -0.64159 0.00000
41 5PY 0.00000 0.00000 0.64159 -1.06996 0.00000
42 5PZ 0.10496 -0.16620 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 4.13779 2.48116 0.00000
44 6PY 0.00000 0.00000 -2.48116 4.13779 0.00000
45 6PZ 5.68015 1.71762 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -0.77167 -0.46272 0.00000
47 7PY 0.00000 0.00000 0.46272 -0.77167 0.00000
48 7PZ 20.86412 7.08638 0.00000 0.00000 0.00000
49 8XX 0.08999 -0.10133 0.00000 0.00000 -0.07365
50 8YY 0.08999 -0.10133 0.00000 0.00000 0.07365
51 8ZZ -0.15419 0.01392 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 -0.00530 -0.00318 0.00000
54 8YZ 0.00000 0.00000 0.00318 -0.00530 0.00000
55 9XX -0.55982 -1.59651 0.00000 0.00000 0.50351
56 9YY -0.55982 -1.59651 0.00000 0.00000 -0.50351
57 9ZZ -3.09512 -2.36431 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.03635 0.02180 0.00000
60 9YZ 0.00000 0.00000 -0.02180 0.03635 0.00000
61 10XXX 0.00000 0.00000 -1.61724 -0.96975 0.00000
62 10YYY 0.00000 0.00000 0.96975 -1.61724 0.00000
63 10ZZZ 0.02943 0.04631 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.72325 -0.43369 0.00000
65 10XXY 0.00000 0.00000 0.43369 -0.72325 0.00000
66 10XXZ -0.05881 0.08682 0.00000 0.00000 0.01323
67 10XZZ 0.00000 0.00000 -0.74582 -0.44722 0.00000
68 10YZZ 0.00000 0.00000 0.44722 -0.74582 0.00000
69 10YYZ -0.05881 0.08682 0.00000 0.00000 -0.01323
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V V V
Eigenvalues -- 1.84954 2.02019 2.08933 2.08933 2.42333
1 1 H 1S 0.00000 0.00181 0.00000 0.00000 0.00000
2 2S 0.00000 -2.18529 0.00000 0.00000 0.00000
3 3S 0.00000 -1.78360 0.00000 0.00000 0.00000
4 4S 0.00000 0.46493 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.22247 0.28899 0.00000
6 5PY 0.00000 0.00000 0.28899 -0.22247 0.00000
7 5PZ 0.00000 0.22178 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 1.56948 2.03879 0.00000
9 6PY 0.00000 0.00000 2.03879 -1.56948 0.00000
10 6PZ 0.00000 -0.10423 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 2.03093 2.63823 0.00000
12 7PY 0.00000 0.00000 2.63823 -2.03093 0.00000
13 7PZ 0.00000 2.42903 0.00000 0.00000 0.00000
14 8XX 0.00000 0.08345 0.00000 0.00000 0.00000
15 8YY 0.00000 0.08345 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.20816 0.00000 0.00000 0.00000
17 8XY -0.08504 0.00000 0.00000 0.00000 0.02027
18 8XZ 0.00000 0.00000 0.15823 0.20554 0.00000
19 8YZ 0.00000 0.00000 0.20554 -0.15823 0.00000
20 9XX 0.00000 0.14026 0.00000 0.00000 0.00000
21 9YY 0.00000 0.14026 0.00000 0.00000 0.00000
22 9ZZ 0.00000 2.84763 0.00000 0.00000 0.00000
23 9XY 0.58141 0.00000 0.00000 0.00000 1.80007
24 9XZ 0.00000 0.00000 1.67804 2.17982 0.00000
25 9YZ 0.00000 0.00000 2.17982 -1.67804 0.00000
26 10XXX 0.00000 0.00000 0.17029 0.22121 0.00000
27 10YYY 0.00000 0.00000 0.22121 -0.17029 0.00000
28 10ZZZ 0.00000 0.76158 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.07616 0.09893 0.00000
30 10XXY 0.00000 0.00000 0.09893 -0.07616 0.00000
31 10XXZ 0.00000 0.14633 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.30796 0.40005 0.00000
33 10YZZ 0.00000 0.00000 0.40005 -0.30796 0.00000
34 10YYZ 0.00000 0.14633 0.00000 0.00000 0.00000
35 10XYZ -0.01528 0.00000 0.00000 0.00000 0.30737
36 2 H 1S 0.00000 0.00181 0.00000 0.00000 0.00000
37 2S 0.00000 -2.18529 0.00000 0.00000 0.00000
38 3S 0.00000 -1.78360 0.00000 0.00000 0.00000
39 4S 0.00000 0.46493 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 -0.22247 -0.28899 0.00000
41 5PY 0.00000 0.00000 -0.28899 0.22247 0.00000
42 5PZ 0.00000 -0.22178 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -1.56948 -2.03879 0.00000
44 6PY 0.00000 0.00000 -2.03879 1.56948 0.00000
45 6PZ 0.00000 0.10423 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -2.03093 -2.63823 0.00000
47 7PY 0.00000 0.00000 -2.63823 2.03093 0.00000
48 7PZ 0.00000 -2.42903 0.00000 0.00000 0.00000
49 8XX 0.00000 0.08345 0.00000 0.00000 0.00000
50 8YY 0.00000 0.08345 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.20816 0.00000 0.00000 0.00000
52 8XY -0.08504 0.00000 0.00000 0.00000 -0.02027
53 8XZ 0.00000 0.00000 0.15823 0.20554 0.00000
54 8YZ 0.00000 0.00000 0.20554 -0.15823 0.00000
55 9XX 0.00000 0.14026 0.00000 0.00000 0.00000
56 9YY 0.00000 0.14026 0.00000 0.00000 0.00000
57 9ZZ 0.00000 2.84763 0.00000 0.00000 0.00000
58 9XY 0.58141 0.00000 0.00000 0.00000 -1.80007
59 9XZ 0.00000 0.00000 1.67804 2.17982 0.00000
60 9YZ 0.00000 0.00000 2.17982 -1.67804 0.00000
61 10XXX 0.00000 0.00000 -0.17029 -0.22121 0.00000
62 10YYY 0.00000 0.00000 -0.22121 0.17029 0.00000
63 10ZZZ 0.00000 -0.76158 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 -0.07616 -0.09893 0.00000
65 10XXY 0.00000 0.00000 -0.09893 0.07616 0.00000
66 10XXZ 0.00000 -0.14633 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 -0.30796 -0.40005 0.00000
68 10YZZ 0.00000 0.00000 -0.40005 0.30796 0.00000
69 10YYZ 0.00000 -0.14633 0.00000 0.00000 0.00000
70 10XYZ 0.01528 0.00000 0.00000 0.00000 0.30737
21 22 23 24 25
V V V V V
Eigenvalues -- 2.42333 2.47988 2.47988 2.65543 2.67627
1 1 H 1S 0.00000 0.00000 0.00000 -0.05642 -0.09676
2 2S 0.00000 0.00000 0.00000 41.54944 -0.35347
3 3S 0.00000 0.00000 0.00000 61.38849 3.02927
4 4S 0.00000 0.00000 0.00000 -1.45496 -0.47005
5 5PX 0.00000 0.07387 -0.09484 0.00000 0.00000
6 5PY 0.00000 -0.09484 -0.07387 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.13872 -0.16596
8 6PX 0.00000 0.25383 -0.32587 0.00000 0.00000
9 6PY 0.00000 -0.32587 -0.25383 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 17.14131 0.59241
11 7PX 0.00000 -0.10495 0.13474 0.00000 0.00000
12 7PY 0.00000 0.13474 0.10495 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 18.20869 1.01709
14 8XX 0.01755 0.00000 0.00000 -0.33807 -0.09832
15 8YY -0.01755 0.00000 0.00000 -0.33807 -0.09832
16 8ZZ 0.00000 0.00000 0.00000 0.50632 -0.28762
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.06134 -0.07874 0.00000 0.00000
19 8YZ 0.00000 -0.07874 -0.06134 0.00000 0.00000
20 9XX 1.55891 0.00000 0.00000 -0.19650 -1.43162
21 9YY -1.55891 0.00000 0.00000 -0.19650 -1.43162
22 9ZZ 0.00000 0.00000 0.00000 7.10484 -0.54872
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 -0.80616 1.03495 0.00000 0.00000
25 9YZ 0.00000 1.03495 0.80616 0.00000 0.00000
26 10XXX 0.00000 0.12469 -0.16008 0.00000 0.00000
27 10YYY 0.00000 -0.16008 -0.12469 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 -0.39238 -0.39548
29 10XYY 0.00000 0.05576 -0.07159 0.00000 0.00000
30 10XXY 0.00000 -0.07159 -0.05576 0.00000 0.00000
31 10XXZ 0.26619 0.00000 0.00000 -0.42444 -0.09975
32 10XZZ 0.00000 -0.12649 0.16239 0.00000 0.00000
33 10YZZ 0.00000 0.16239 0.12649 0.00000 0.00000
34 10YYZ -0.26619 0.00000 0.00000 -0.42444 -0.09975
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00000 0.05642 -0.09676
37 2S 0.00000 0.00000 0.00000 -41.54944 -0.35347
38 3S 0.00000 0.00000 0.00000 -61.38849 3.02926
39 4S 0.00000 0.00000 0.00000 1.45496 -0.47005
40 5PX 0.00000 0.07387 -0.09484 0.00000 0.00000
41 5PY 0.00000 -0.09484 -0.07387 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.13872 0.16596
43 6PX 0.00000 0.25383 -0.32587 0.00000 0.00000
44 6PY 0.00000 -0.32587 -0.25383 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 17.14131 -0.59240
46 7PX 0.00000 -0.10495 0.13474 0.00000 0.00000
47 7PY 0.00000 0.13474 0.10495 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00000 18.20869 -1.01708
49 8XX -0.01755 0.00000 0.00000 0.33807 -0.09832
50 8YY 0.01755 0.00000 0.00000 0.33807 -0.09832
51 8ZZ 0.00000 0.00000 0.00000 -0.50632 -0.28762
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 -0.06134 0.07874 0.00000 0.00000
54 8YZ 0.00000 0.07874 0.06134 0.00000 0.00000
55 9XX -1.55891 0.00000 0.00000 0.19650 -1.43162
56 9YY 1.55891 0.00000 0.00000 0.19650 -1.43162
57 9ZZ 0.00000 0.00000 0.00000 -7.10484 -0.54872
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.80616 -1.03495 0.00000 0.00000
60 9YZ 0.00000 -1.03495 -0.80616 0.00000 0.00000
61 10XXX 0.00000 0.12469 -0.16008 0.00000 0.00000
62 10YYY 0.00000 -0.16008 -0.12469 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 -0.39238 0.39548
64 10XYY 0.00000 0.05576 -0.07159 0.00000 0.00000
65 10XXY 0.00000 -0.07159 -0.05576 0.00000 0.00000
66 10XXZ 0.26619 0.00000 0.00000 -0.42444 0.09975
67 10XZZ 0.00000 -0.12649 0.16239 0.00000 0.00000
68 10YZZ 0.00000 0.16239 0.12649 0.00000 0.00000
69 10YYZ -0.26619 0.00000 0.00000 -0.42444 0.09975
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
V V V V V
Eigenvalues -- 3.12851 3.62655 3.70433 3.70433 4.00543
1 1 H 1S 0.02293 0.04724 0.00000 0.00000 0.00000
2 2S 8.27937 -8.47891 0.00000 0.00000 0.00000
3 3S 7.63196 -0.65194 0.00000 0.00000 0.00000
4 4S 1.89067 0.16255 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 -2.39789 -2.46033 -2.41025
6 5PY 0.00000 0.00000 -2.46033 2.39789 0.10885
7 5PZ -0.12818 -4.01879 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 16.90834 17.34865 7.45726
9 6PY 0.00000 0.00000 17.34865 -16.90834 -0.33679
10 6PZ 2.17626 18.30228 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 1.50285 1.54198 -0.71821
12 7PY 0.00000 0.00000 1.54198 -1.50285 0.03244
13 7PZ 4.39161 1.95605 0.00000 0.00000 0.00000
14 8XX 0.21740 0.18313 0.00000 0.00000 0.00000
15 8YY 0.21740 0.18313 0.00000 0.00000 0.00000
16 8ZZ -0.02928 0.57726 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.56969 0.58453 -0.01369
19 8YZ 0.00000 0.00000 0.58453 -0.56969 0.00062
20 9XX 2.31580 -0.41128 0.00000 0.00000 0.00000
21 9YY 2.31580 -0.41128 0.00000 0.00000 0.00000
22 9ZZ 3.44776 7.38820 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 4.36896 4.48273 0.07289
25 9YZ 0.00000 0.00000 4.48273 -4.36896 -0.00329
26 10XXX 0.00000 0.00000 -3.87951 -3.98053 -3.62589
27 10YYY 0.00000 0.00000 -3.98053 3.87951 0.16375
28 10ZZZ 0.30747 -4.55120 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -1.73497 -1.78015 -1.62155
30 10XXY 0.00000 0.00000 -1.78015 1.73497 0.07323
31 10XXZ 0.29792 -2.50132 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 -1.09002 -1.11840 -1.60902
33 10YZZ 0.00000 0.00000 -1.11840 1.09002 0.07267
34 10YYZ 0.29792 -2.50132 0.00000 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S -0.02293 0.04724 0.00000 0.00000 0.00000
37 2S -8.27937 -8.47891 0.00000 0.00000 0.00000
38 3S -7.63196 -0.65194 0.00000 0.00000 0.00000
39 4S -1.89067 0.16254 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 2.39789 2.46033 -2.41025
41 5PY 0.00000 0.00000 2.46033 -2.39789 0.10885
42 5PZ -0.12818 4.01879 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -16.90834 -17.34865 7.45726
44 6PY 0.00000 0.00000 -17.34865 16.90834 -0.33679
45 6PZ 2.17626 -18.30228 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 -1.50285 -1.54198 -0.71821
47 7PY 0.00000 0.00000 -1.54198 1.50285 0.03244
48 7PZ 4.39161 -1.95605 0.00000 0.00000 0.00000
49 8XX -0.21740 0.18313 0.00000 0.00000 0.00000
50 8YY -0.21740 0.18313 0.00000 0.00000 0.00000
51 8ZZ 0.02928 0.57726 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.56969 0.58453 0.01369
54 8YZ 0.00000 0.00000 0.58453 -0.56969 -0.00062
55 9XX -2.31580 -0.41128 0.00000 0.00000 0.00000
56 9YY -2.31580 -0.41128 0.00000 0.00000 0.00000
57 9ZZ -3.44776 7.38820 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 4.36896 4.48273 -0.07289
60 9YZ 0.00000 0.00000 4.48273 -4.36896 0.00329
61 10XXX 0.00000 0.00000 3.87951 3.98053 -3.62589
62 10YYY 0.00000 0.00000 3.98053 -3.87951 0.16375
63 10ZZZ 0.30747 4.55120 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 1.73497 1.78015 -1.62155
65 10XXY 0.00000 0.00000 1.78015 -1.73497 0.07323
66 10XXZ 0.29792 2.50132 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 1.09002 1.11840 -1.60902
68 10YZZ 0.00000 0.00000 1.11840 -1.09002 0.07267
69 10YYZ 0.29792 2.50132 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 -- 4.00543 4.92944 5.45547 5.56837 5.56837
1 1 H 1S 0.00000 -0.13489 0.00355 0.00000 0.00000
2 2S 0.00000 -3.49998 75.20274 0.00000 0.00000
3 3S 0.00000 1.47141 42.95804 0.00000 0.00000
4 4S 0.00000 -0.27086 -0.19736 0.00000 0.00000
5 5PX -0.10885 0.00000 0.00000 0.00000 0.00000
6 5PY -2.41025 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 -5.31688 0.11501 0.00000 0.00000
8 6PX 0.33679 0.00000 0.00000 0.00000 0.00000
9 6PY 7.45726 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 19.23670 34.51321 0.00000 0.00000
11 7PX -0.03244 0.00000 0.00000 0.00000 0.00000
12 7PY -0.71821 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 -0.50562 14.00694 0.00000 0.00000
14 8XX 0.00000 -0.02286 -0.51674 0.00000 0.00000
15 8YY 0.00000 -0.02286 -0.51674 0.00000 0.00000
16 8ZZ 0.00000 0.01296 0.98643 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.00062 0.00000 0.00000 0.00000 0.00000
19 8YZ -0.01369 0.00000 0.00000 0.00000 0.00000
20 9XX 0.00000 -0.87514 0.81534 0.00000 0.00000
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22 9ZZ 0.00000 2.71792 10.40488 0.00000 0.00000
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48 7PZ 0.00000 0.50562 14.00694 0.00000 0.00000
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50 8YY 0.00000 -0.02286 0.51674 0.00000 0.00000
51 8ZZ 0.00000 0.01296 -0.98643 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00062 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.01369 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 -0.87514 -0.81534 0.00000 0.00000
56 9YY 0.00000 -0.87514 -0.81534 0.00000 0.00000
57 9ZZ 0.00000 2.71792 -10.40488 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
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60 9YZ -0.07289 0.00000 0.00000 0.00000 0.00000
61 10XXX -0.16375 0.00000 0.00000 -0.26166 -0.36740
62 10YYY -3.62589 0.00000 0.00000 -0.36740 0.26166
63 10ZZZ 0.00000 7.39022 -0.86480 0.00000 0.00000
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65 10XXY -1.62155 0.00000 0.00000 0.49292 -0.35105
66 10XXZ 0.00000 3.28624 -0.67210 0.00000 0.00000
67 10XZZ -0.07267 0.00000 0.00000 0.00000 0.00000
68 10YZZ -1.60902 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00000 3.28624 -0.67210 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 5.59786 5.59786 6.68025 6.68025 6.68204
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 -6.14852 3.15826 0.00000 0.00000 0.00000
6 5PY -3.15826 -6.14852 0.00000 0.00000 0.00000
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9 6PY 13.09536 25.49412 0.00000 0.00000 0.00000
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11 7PX -0.88243 0.45327 0.00000 0.00000 0.00000
12 7PY -0.45327 -0.88243 0.00000 0.00000 0.00000
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17 8XY 0.00000 0.00000 -0.10861 0.00000 0.00000
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24 9XZ 2.99346 -1.53763 0.00000 0.00000 0.00000
25 9YZ 1.53763 2.99346 0.00000 0.00000 0.00000
26 10XXX -8.96019 4.60251 0.00000 0.00000 0.00000
27 10YYY -4.60251 -8.96019 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
29 10XYY -4.00712 2.05830 0.00000 0.00000 0.00000
30 10XXY -2.05830 -4.00712 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 0.00000 -0.55598 1.24123
32 10XZZ -3.79917 1.95149 0.00000 0.00000 0.00000
33 10YZZ -1.95149 -3.79917 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 0.00000 0.55598 -1.24123
35 10XYZ 0.00000 0.00000 -0.64199 0.00000 0.00000
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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 6.14852 -3.15826 0.00000 0.00000 0.00000
41 5PY 3.15826 6.14852 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 6PX -25.49412 13.09536 0.00000 0.00000 0.00000
44 6PY -13.09536 -25.49412 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 7PX 0.88243 -0.45327 0.00000 0.00000 0.00000
47 7PY 0.45327 0.88243 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 -0.09406 -0.18919
50 8YY 0.00000 0.00000 0.00000 0.09406 0.18919
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 -0.10861 0.00000 0.00000
53 8XZ 0.42145 -0.21648 0.00000 0.00000 0.00000
54 8YZ 0.21648 0.42145 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 0.13508 -1.40863
56 9YY 0.00000 0.00000 0.00000 -0.13508 1.40863
57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.15598 0.00000 0.00000
59 9XZ 2.99346 -1.53763 0.00000 0.00000 0.00000
60 9YZ 1.53763 2.99346 0.00000 0.00000 0.00000
61 10XXX 8.96019 -4.60251 0.00000 0.00000 0.00000
62 10YYY 4.60251 8.96019 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00000 0.00000 0.00000
64 10XYY 4.00712 -2.05830 0.00000 0.00000 0.00000
65 10XXY 2.05830 4.00712 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 0.00000 0.55598 1.24123
67 10XZZ 3.79917 -1.95149 0.00000 0.00000 0.00000
68 10YZZ 1.95149 3.79917 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 0.00000 -0.55598 -1.24123
70 10XYZ 0.00000 0.00000 0.64199 0.00000 0.00000
41 42 43 44 45
V V V V V
Eigenvalues -- 6.68204 6.77441 6.92303 6.92303 6.98548
1 1 H 1S 0.00000 -0.50862 0.00000 0.00000 0.00000
2 2S 0.00000 24.47658 0.00000 0.00000 0.00000
3 3S 0.00000 15.15902 0.00000 0.00000 0.00000
4 4S 0.00000 -1.39699 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00001 -0.59142
6 5PY 0.00000 0.00000 0.00001 0.00000 0.33269
7 5PZ 0.00000 0.24429 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00002 -0.00004 0.11674
9 6PY 0.00000 0.00000 -0.00004 -0.00002 -0.06567
10 6PZ 0.00000 13.89317 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.08010
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.04506
13 7PZ 0.00000 3.42043 0.00000 0.00000 0.00000
14 8XX 0.00000 -0.86471 0.00000 0.00000 0.00000
15 8YY 0.00000 -0.86471 0.00000 0.00000 0.00000
16 8ZZ 0.00000 0.80119 0.00000 0.00000 0.00000
17 8XY 0.21846 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.00000 -0.35443
19 8YZ 0.00000 0.00000 0.00000 0.00000 0.19937
20 9XX 0.00000 -1.73277 0.00000 0.00000 0.00000
21 9YY 0.00000 -1.73277 0.00000 0.00000 0.00000
22 9ZZ 0.00000 1.63959 0.00000 0.00000 0.00000
23 9XY 1.62654 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.00000 1.10113
25 9YZ 0.00000 0.00000 0.00000 0.00000 -0.61941
26 10XXX 0.00000 0.00000 0.33501 -0.74917 -0.83003
27 10YYY 0.00000 0.00000 -0.74917 -0.33501 0.46691
28 10ZZZ 0.00000 -1.49067 0.00000 0.00000 0.00000
29 10XYY 0.00000 0.00000 -0.44947 1.00514 -0.37120
30 10XXY 0.00000 0.00000 1.00514 0.44947 0.20881
31 10XXZ 0.00000 -1.73783 0.00000 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00001 1.10993
33 10YZZ 0.00000 0.00000 0.00001 0.00000 -0.62436
34 10YYZ 0.00000 -1.73783 0.00000 0.00000 0.00000
35 10XYZ 1.43325 0.00000 0.00000 0.00000 0.00000
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37 2S 0.00000 -24.47658 0.00000 0.00000 0.00000
38 3S 0.00000 -15.15902 0.00000 0.00000 0.00000
39 4S 0.00000 1.39699 0.00000 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -0.00001 -0.59142
41 5PY 0.00000 0.00000 -0.00001 0.00000 0.33269
42 5PZ 0.00000 0.24429 0.00000 0.00000 0.00000
43 6PX 0.00000 0.00000 -0.00002 0.00004 0.11674
44 6PY 0.00000 0.00000 0.00004 0.00002 -0.06567
45 6PZ 0.00000 13.89317 0.00000 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000 0.08010
47 7PY 0.00000 0.00000 0.00000 0.00000 -0.04506
48 7PZ 0.00000 3.42043 0.00000 0.00000 0.00000
49 8XX 0.00000 0.86471 0.00000 0.00000 0.00000
50 8YY 0.00000 0.86471 0.00000 0.00000 0.00000
51 8ZZ 0.00000 -0.80119 0.00000 0.00000 0.00000
52 8XY -0.21846 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.35443
54 8YZ 0.00000 0.00000 0.00000 0.00000 -0.19937
55 9XX 0.00000 1.73277 0.00000 0.00000 0.00000
56 9YY 0.00000 1.73277 0.00000 0.00000 0.00000
57 9ZZ 0.00000 -1.63959 0.00000 0.00000 0.00000
58 9XY -1.62654 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 -1.10113
60 9YZ 0.00000 0.00000 0.00000 0.00000 0.61941
61 10XXX 0.00000 0.00000 -0.33501 0.74917 -0.83003
62 10YYY 0.00000 0.00000 0.74917 0.33501 0.46691
63 10ZZZ 0.00000 -1.49067 0.00000 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.44947 -1.00514 -0.37120
65 10XXY 0.00000 0.00000 -1.00514 -0.44947 0.20881
66 10XXZ 0.00000 -1.73783 0.00000 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.00001 1.10993
68 10YZZ 0.00000 0.00000 -0.00001 0.00000 -0.62436
69 10YYZ 0.00000 -1.73783 0.00000 0.00000 0.00000
70 10XYZ 1.43324 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
V V V V V
Eigenvalues -- 6.98548 7.05982 7.26688 7.26688 7.65506
1 1 H 1S 0.00000 0.53503 0.00000 0.00000 0.00000
2 2S 0.00000 -7.72603 0.00000 0.00000 0.00000
3 3S 0.00000 -1.81584 0.00000 0.00000 0.00000
4 4S 0.00000 0.29443 0.00000 0.00000 0.00000
5 5PX -0.33269 0.00000 -2.12660 1.36534 0.00000
6 5PY -0.59142 0.00000 -1.36534 -2.12660 0.00000
7 5PZ 0.00000 -3.21262 0.00000 0.00000 0.00000
8 6PX 0.06567 0.00000 18.50558 -11.88114 0.00000
9 6PY 0.11674 0.00000 11.88114 18.50558 0.00000
10 6PZ 0.00000 13.59669 0.00000 0.00000 0.00000
11 7PX 0.04506 0.00000 1.43079 -0.91861 0.00000
12 7PY 0.08010 0.00000 0.91861 1.43079 0.00000
13 7PZ 0.00000 0.86031 0.00000 0.00000 0.00000
14 8XX 0.00000 0.36172 0.00000 0.00000 0.70624
15 8YY 0.00000 0.36172 0.00000 0.00000 -0.70624
16 8ZZ 0.00000 1.38693 0.00000 0.00000 0.00000
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -0.19937 0.00000 1.13703 -0.73001 0.00000
19 8YZ -0.35443 0.00000 0.73001 1.13703 0.00000
20 9XX 0.00000 0.61556 0.00000 0.00000 -0.27091
21 9YY 0.00000 0.61556 0.00000 0.00000 0.27091
22 9ZZ 0.00000 5.78980 0.00000 0.00000 0.00000
23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.61941 0.00000 4.53313 -2.91041 0.00000
25 9YZ 1.10113 0.00000 2.91041 4.53313 0.00000
26 10XXX -0.46691 0.00000 -4.82387 3.09707 0.00000
27 10YYY -0.83003 0.00000 -3.09707 -4.82387 0.00000
28 10ZZZ 0.00000 -2.40647 0.00000 0.00000 0.00000
29 10XYY -0.20881 0.00000 -2.15730 1.38505 0.00000
30 10XXY -0.37120 0.00000 -1.38505 -2.15730 0.00000
31 10XXZ 0.00000 -2.26796 0.00000 0.00000 -0.34140
32 10XZZ 0.62436 0.00000 -0.22542 0.14473 0.00000
33 10YZZ 1.10993 0.00000 -0.14473 -0.22542 0.00000
34 10YYZ 0.00000 -2.26796 0.00000 0.00000 0.34140
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.53503 0.00000 0.00000 0.00000
37 2S 0.00000 -7.72603 0.00000 0.00000 0.00000
38 3S 0.00000 -1.81584 0.00000 0.00000 0.00000
39 4S 0.00000 0.29443 0.00000 0.00000 0.00000
40 5PX -0.33269 0.00000 2.12660 -1.36534 0.00000
41 5PY -0.59142 0.00000 1.36534 2.12660 0.00000
42 5PZ 0.00000 3.21262 0.00000 0.00000 0.00000
43 6PX 0.06567 0.00000 -18.50558 11.88114 0.00000
44 6PY 0.11674 0.00000 -11.88114 -18.50558 0.00000
45 6PZ 0.00000 -13.59669 0.00000 0.00000 0.00000
46 7PX 0.04506 0.00000 -1.43079 0.91861 0.00000
47 7PY 0.08010 0.00000 -0.91861 -1.43079 0.00000
48 7PZ 0.00000 -0.86031 0.00000 0.00000 0.00000
49 8XX 0.00000 0.36172 0.00000 0.00000 0.70624
50 8YY 0.00000 0.36172 0.00000 0.00000 -0.70624
51 8ZZ 0.00000 1.38693 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.19937 0.00000 1.13703 -0.73001 0.00000
54 8YZ 0.35443 0.00000 0.73001 1.13703 0.00000
55 9XX 0.00000 0.61556 0.00000 0.00000 -0.27091
56 9YY 0.00000 0.61556 0.00000 0.00000 0.27091
57 9ZZ 0.00000 5.78980 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.61941 0.00000 4.53313 -2.91041 0.00000
60 9YZ -1.10113 0.00000 2.91041 4.53313 0.00000
61 10XXX -0.46691 0.00000 4.82387 -3.09707 0.00000
62 10YYY -0.83003 0.00000 3.09707 4.82387 0.00000
63 10ZZZ 0.00000 2.40647 0.00000 0.00000 0.00000
64 10XYY -0.20881 0.00000 2.15730 -1.38505 0.00000
65 10XXY -0.37120 0.00000 1.38505 2.15730 0.00000
66 10XXZ 0.00000 2.26796 0.00000 0.00000 0.34140
67 10XZZ 0.62436 0.00000 0.22542 -0.14473 0.00000
68 10YZZ 1.10993 0.00000 0.14473 0.22542 0.00000
69 10YYZ 0.00000 2.26796 0.00000 0.00000 -0.34140
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
V V V V V
Eigenvalues -- 7.65507 8.62963 8.72966 8.91500 8.91500
1 1 H 1S 0.00000 -0.52053 -0.18797 0.00000 0.00000
2 2S 0.00000 -2.56884 78.17725 0.00000 0.00000
3 3S 0.00000 0.86904 10.81781 0.00000 0.00000
4 4S 0.00000 -0.08793 0.28036 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 -1.23200 -0.01376
6 5PY 0.00000 0.00000 0.00000 0.01376 -1.23200
7 5PZ 0.00000 -1.01722 -2.86583 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 5.74808 0.06420
9 6PY 0.00000 0.00000 0.00000 -0.06420 5.74808
10 6PZ 0.00000 4.20824 51.03794 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 -0.39948 -0.00446
12 7PY 0.00000 0.00000 0.00000 0.00446 -0.39948
13 7PZ 0.00000 1.20643 4.39289 0.00000 0.00000
14 8XX 0.00000 0.47303 -0.68111 0.00000 0.00000
15 8YY 0.00000 0.47303 -0.68111 0.00000 0.00000
16 8ZZ 0.00000 -0.31724 2.57798 0.00000 0.00000
17 8XY 0.81549 0.00000 0.00000 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000 0.27718 0.00310
19 8YZ 0.00000 0.00000 0.00000 -0.00310 0.27718
20 9XX 0.00000 -0.78085 2.41107 0.00000 0.00000
21 9YY 0.00000 -0.78085 2.41107 0.00000 0.00000
22 9ZZ 0.00000 2.09348 9.53874 0.00000 0.00000
23 9XY -0.31282 0.00000 0.00000 0.00000 0.00000
24 9XZ 0.00000 0.00000 0.00000 0.15953 0.00178
25 9YZ 0.00000 0.00000 0.00000 -0.00178 0.15953
26 10XXX 0.00000 0.00000 0.00000 -3.43491 -0.03837
27 10YYY 0.00000 0.00000 0.00000 0.03837 -3.43491
28 10ZZZ 0.00000 -0.33335 -9.09260 0.00000 0.00000
29 10XYY 0.00000 0.00000 0.00000 -1.53614 -0.01716
30 10XXY 0.00000 0.00000 0.00000 0.01716 -1.53614
31 10XXZ 0.00000 -0.67244 -2.91605 0.00000 0.00000
32 10XZZ 0.00000 0.00000 0.00000 -0.98426 -0.01099
33 10YZZ 0.00000 0.00000 0.00000 0.01099 -0.98426
34 10YYZ 0.00000 -0.67244 -2.91605 0.00000 0.00000
35 10XYZ -0.39422 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 -0.52053 0.18797 0.00000 0.00000
37 2S 0.00000 -2.56884 -78.17725 0.00000 0.00000
38 3S 0.00000 0.86904 -10.81781 0.00000 0.00000
39 4S 0.00000 -0.08793 -0.28036 0.00000 0.00000
40 5PX 0.00000 0.00000 0.00000 -1.23200 -0.01376
41 5PY 0.00000 0.00000 0.00000 0.01376 -1.23200
42 5PZ 0.00000 1.01722 -2.86583 0.00000 0.00000
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44 6PY 0.00000 0.00000 0.00000 -0.06420 5.74808
45 6PZ 0.00000 -4.20824 51.03794 0.00000 0.00000
46 7PX 0.00000 0.00000 0.00000 -0.39948 -0.00446
47 7PY 0.00000 0.00000 0.00000 0.00446 -0.39948
48 7PZ 0.00000 -1.20643 4.39289 0.00000 0.00000
49 8XX 0.00000 0.47303 0.68111 0.00000 0.00000
50 8YY 0.00000 0.47303 0.68111 0.00000 0.00000
51 8ZZ 0.00000 -0.31724 -2.57798 0.00000 0.00000
52 8XY 0.81549 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 -0.27718 -0.00310
54 8YZ 0.00000 0.00000 0.00000 0.00310 -0.27718
55 9XX 0.00000 -0.78085 -2.41107 0.00000 0.00000
56 9YY 0.00000 -0.78085 -2.41107 0.00000 0.00000
57 9ZZ 0.00000 2.09348 -9.53874 0.00000 0.00000
58 9XY -0.31282 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 -0.15953 -0.00178
60 9YZ 0.00000 0.00000 0.00000 0.00178 -0.15953
61 10XXX 0.00000 0.00000 0.00000 -3.43491 -0.03837
62 10YYY 0.00000 0.00000 0.00000 0.03837 -3.43491
63 10ZZZ 0.00000 0.33335 -9.09260 0.00000 0.00000
64 10XYY 0.00000 0.00000 0.00000 -1.53614 -0.01716
65 10XXY 0.00000 0.00000 0.00000 0.01716 -1.53614
66 10XXZ 0.00000 0.67244 -2.91605 0.00000 0.00000
67 10XZZ 0.00000 0.00000 0.00000 -0.98426 -0.01099
68 10YZZ 0.00000 0.00000 0.00000 0.01099 -0.98426
69 10YYZ 0.00000 0.67244 -2.91605 0.00000 0.00000
70 10XYZ 0.39422 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
V V V V V
Eigenvalues -- 9.42640 9.91369 9.91369 10.51675 10.51675
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2 2S -2.64302 0.00000 0.00000 0.00000 0.00000
3 3S 0.97737 0.00000 0.00000 0.00000 0.00000
4 4S -0.15404 0.00000 0.00000 0.00000 0.00000
5 5PX 0.00000 -3.18259 2.06862 -0.40228 -0.81896
6 5PY 0.00000 -2.06862 -3.18259 -0.81896 0.40228
7 5PZ -3.45541 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 14.73485 -9.57737 -0.59865 -1.21873
9 6PY 0.00000 9.57737 14.73485 -1.21873 0.59865
10 6PZ 15.73109 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.57864 0.37611 0.04881 0.09936
12 7PY 0.00000 -0.37611 -0.57864 0.09936 -0.04881
13 7PZ -0.01779 0.00000 0.00000 0.00000 0.00000
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21 9YY -0.74668 0.00000 0.00000 0.00000 0.00000
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24 9XZ 0.00000 1.28172 -0.83309 0.21379 0.43523
25 9YZ 0.00000 0.83309 1.28172 0.43523 -0.21379
26 10XXX 0.00000 -6.35122 4.12817 0.11676 0.23771
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29 10XYY 0.00000 -2.84035 1.84617 0.05222 0.10631
30 10XXY 0.00000 -1.84617 -2.84035 0.10631 -0.05222
31 10XXZ -3.19038 0.00000 0.00000 0.00000 0.00000
32 10XZZ 0.00000 -2.59568 1.68714 0.72658 1.47917
33 10YZZ 0.00000 -1.68714 -2.59568 1.47917 -0.72658
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35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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37 2S -2.64302 0.00000 0.00000 0.00000 0.00000
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39 4S -0.15404 0.00000 0.00000 0.00000 0.00000
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41 5PY 0.00000 2.06862 3.18259 -0.81896 0.40228
42 5PZ 3.45541 0.00000 0.00000 0.00000 0.00000
43 6PX 0.00000 -14.73485 9.57737 -0.59865 -1.21873
44 6PY 0.00000 -9.57737 -14.73485 -1.21873 0.59865
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46 7PX 0.00000 0.57864 -0.37611 0.04881 0.09936
47 7PY 0.00000 0.37611 0.57864 0.09936 -0.04881
48 7PZ 0.01779 0.00000 0.00000 0.00000 0.00000
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51 8ZZ -0.48792 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 -0.30736 0.19978 -0.28554 -0.58131
54 8YZ 0.00000 -0.19978 -0.30736 -0.58131 0.28554
55 9XX -0.74668 0.00000 0.00000 0.00000 0.00000
56 9YY -0.74668 0.00000 0.00000 0.00000 0.00000
57 9ZZ 2.39544 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 1.28172 -0.83309 -0.21379 -0.43523
60 9YZ 0.00000 0.83309 1.28172 -0.43523 0.21379
61 10XXX 0.00000 6.35122 -4.12817 0.11676 0.23771
62 10YYY 0.00000 4.12817 6.35122 0.23771 -0.11676
63 10ZZZ 6.14669 0.00000 0.00000 0.00000 0.00000
64 10XYY 0.00000 2.84035 -1.84617 0.05222 0.10631
65 10XXY 0.00000 1.84617 2.84035 0.10631 -0.05222
66 10XXZ 3.19038 0.00000 0.00000 0.00000 0.00000
67 10XZZ 0.00000 2.59568 -1.68714 0.72658 1.47917
68 10YZZ 0.00000 1.68714 2.59568 1.47917 -0.72658
69 10YYZ 3.19038 0.00000 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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V V V V V
Eigenvalues -- 11.05811 11.12910 11.12912 13.33630 13.56511
1 1 H 1S 0.00245 0.00000 0.00000 -0.40964 -0.62906
2 2S 20.63866 0.00000 0.00000 52.05398 7.92461
3 3S 20.51947 0.00000 0.00000 15.53235 2.06570
4 4S -0.31562 0.00000 0.00000 -0.97451 -0.29136
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 3.27820 0.00000 0.00000 1.02270 0.36788
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 -3.94514 0.00000 0.00000 26.79053 -2.65356
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 6.17491 0.00000 0.00000 4.06997 -0.27625
14 8XX -0.62610 1.46729 0.00000 -2.65415 -1.58053
15 8YY -0.62610 -1.46729 0.00000 -2.65415 -1.58053
16 8ZZ 0.68376 0.00000 0.00000 0.74594 -3.32810
17 8XY 0.00000 0.00000 1.69428 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
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21 9YY -1.49766 -0.59091 0.00000 -1.32897 -1.40369
22 9ZZ 1.34570 0.00000 0.00000 3.60341 -2.93436
23 9XY 0.00000 0.00000 0.68233 0.00000 0.00000
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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 7.05410 0.00000 0.00000 -3.17486 -0.60765
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30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
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33 10YZZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 10YYZ 2.61408 -1.20155 0.00000 -1.77892 0.34821
35 10XYZ 0.00000 0.00000 1.38743 0.00000 0.00000
36 2 H 1S -0.00245 0.00000 0.00000 0.40964 -0.62906
37 2S -20.63866 0.00000 0.00000 -52.05398 7.92461
38 3S -20.51947 0.00000 0.00000 -15.53235 2.06570
39 4S 0.31562 0.00000 0.00000 0.97451 -0.29136
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47 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 7PZ 6.17491 0.00000 0.00000 4.06997 0.27625
49 8XX 0.62610 -1.46729 0.00000 2.65415 -1.58053
50 8YY 0.62610 1.46729 0.00000 2.65415 -1.58053
51 8ZZ -0.68376 0.00000 0.00000 -0.74594 -3.32810
52 8XY 0.00000 0.00000 -1.69428 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 1.49766 -0.59091 0.00000 1.32897 -1.40369
56 9YY 1.49766 0.59091 0.00000 1.32897 -1.40369
57 9ZZ -1.34570 0.00000 0.00000 -3.60341 -2.93436
58 9XY 0.00000 0.00000 -0.68233 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 7.05410 0.00000 0.00000 -3.17486 0.60765
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 2.61408 1.20155 0.00000 -1.77892 -0.34821
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 2.61408 -1.20155 0.00000 -1.77892 -0.34821
70 10XYZ 0.00000 0.00000 1.38743 0.00000 0.00000
66 67 68 69 70
V V V V V
Eigenvalues -- 14.94192 14.94192 18.08758 27.19576 34.03297
1 1 H 1S 0.00000 0.00000 0.59379 -5.16002 -6.19554
2 2S 0.00000 0.00000 127.53973 9.20498 8.09065
3 3S 0.00000 0.00000 13.43186 2.70325 0.38234
4 4S 0.00000 0.00000 1.94410 -0.32049 -1.06842
5 5PX -1.37289 3.10795 0.00000 0.00000 0.00000
6 5PY 3.10795 1.37289 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 -22.01494 0.67495 -2.62136
8 6PX -1.41377 3.20052 0.00000 0.00000 0.00000
9 6PY 3.20052 1.41377 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 124.43022 -1.05777 -0.73805
11 7PX -0.47995 1.08651 0.00000 0.00000 0.00000
12 7PY 1.08651 0.47995 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 8.00593 1.04589 -1.21932
14 8XX 0.00000 0.00000 -1.16311 -3.31407 -3.03331
15 8YY 0.00000 0.00000 -1.16311 -3.31407 -3.03331
16 8ZZ 0.00000 0.00000 1.59870 -1.79380 -4.88123
17 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
18 8XZ -1.43217 3.24217 0.00000 0.00000 0.00000
19 8YZ 3.24217 1.43217 0.00000 0.00000 0.00000
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21 9YY 0.00000 0.00000 10.41217 -2.41570 -2.57877
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23 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
24 9XZ -0.87664 1.98454 0.00000 0.00000 0.00000
25 9YZ 1.98454 0.87664 0.00000 0.00000 0.00000
26 10XXX -0.23791 0.53857 0.00000 0.00000 0.00000
27 10YYY 0.53857 0.23791 0.00000 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 -33.35079 2.21870 -0.45704
29 10XYY -0.10639 0.24086 0.00000 0.00000 0.00000
30 10XXY 0.24086 0.10639 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 -15.95413 0.34287 0.27371
32 10XZZ -0.85779 1.94188 0.00000 0.00000 0.00000
33 10YZZ 1.94188 0.85779 0.00000 0.00000 0.00000
34 10YYZ 0.00000 0.00000 -15.95413 0.34287 0.27371
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 -0.59379 -5.16002 6.19554
37 2S 0.00000 0.00000-127.53973 9.20498 -8.09065
38 3S 0.00000 0.00000 -13.43186 2.70325 -0.38234
39 4S 0.00000 0.00000 -1.94410 -0.32049 1.06842
40 5PX 1.37289 -3.10795 0.00000 0.00000 0.00000
41 5PY -3.10795 -1.37289 0.00000 0.00000 0.00000
42 5PZ 0.00000 0.00000 -22.01494 -0.67495 -2.62136
43 6PX 1.41377 -3.20052 0.00000 0.00000 0.00000
44 6PY -3.20052 -1.41377 0.00000 0.00000 0.00000
45 6PZ 0.00000 0.00000 124.43022 1.05777 -0.73805
46 7PX 0.47995 -1.08651 0.00000 0.00000 0.00000
47 7PY -1.08651 -0.47995 0.00000 0.00000 0.00000
48 7PZ 0.00000 0.00000 8.00593 -1.04589 -1.21932
49 8XX 0.00000 0.00000 1.16311 -3.31407 3.03331
50 8YY 0.00000 0.00000 1.16311 -3.31407 3.03331
51 8ZZ 0.00000 0.00000 -1.59870 -1.79380 4.88123
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ -1.43217 3.24217 0.00000 0.00000 0.00000
54 8YZ 3.24217 1.43217 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 -10.41217 -2.41570 2.57877
56 9YY 0.00000 0.00000 -10.41217 -2.41570 2.57877
57 9ZZ 0.00000 0.00000 -25.07401 -0.87745 2.96511
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ -0.87664 1.98454 0.00000 0.00000 0.00000
60 9YZ 1.98454 0.87664 0.00000 0.00000 0.00000
61 10XXX 0.23791 -0.53857 0.00000 0.00000 0.00000
62 10YYY -0.53857 -0.23791 0.00000 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 -33.35079 -2.21870 -0.45704
64 10XYY 0.10639 -0.24086 0.00000 0.00000 0.00000
65 10XXY -0.24086 -0.10639 0.00000 0.00000 0.00000
66 10XXZ 0.00000 0.00000 -15.95413 -0.34287 0.27371
67 10XZZ 0.85779 -1.94188 0.00000 0.00000 0.00000
68 10YZZ -1.94188 -0.85779 0.00000 0.00000 0.00000
69 10YYZ 0.00000 0.00000 -15.95413 -0.34287 0.27371
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 H 1S 0.00861
2 2S 0.01919 0.04277
3 3S 0.02167 0.04830 0.05455
4 4S 0.00643 0.01433 0.01618 0.00480
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 0.00126 0.00282 0.00318 0.00094 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 -0.00128 -0.00285 -0.00321 -0.00095 0.00000
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12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00068 0.00151 0.00170 0.00050 0.00000
14 8XX 0.00007 0.00015 0.00017 0.00005 0.00000
15 8YY 0.00007 0.00015 0.00017 0.00005 0.00000
16 8ZZ 0.00034 0.00075 0.00084 0.00025 0.00000
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20 9XX 0.00016 0.00035 0.00039 0.00012 0.00000
21 9YY 0.00016 0.00035 0.00039 0.00012 0.00000
22 9ZZ -0.00061 -0.00136 -0.00154 -0.00046 0.00000
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28 10ZZZ 0.00067 0.00150 0.00169 0.00050 0.00000
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30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
31 10XXZ 0.00031 0.00069 0.00078 0.00023 0.00000
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34 10YYZ 0.00031 0.00069 0.00078 0.00023 0.00000
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36 2 H 1S 0.00861 0.01919 0.02167 0.00643 0.00000
37 2S 0.01919 0.04277 0.04830 0.01433 0.00000
38 3S 0.02167 0.04830 0.05455 0.01618 0.00000
39 4S 0.00643 0.01433 0.01618 0.00480 0.00000
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55 9XX 0.00016 0.00035 0.00039 0.00012 0.00000
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58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
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69 10YYZ -0.00031 -0.00069 -0.00078 -0.00023 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 -0.00019 0.00000 0.00000 0.00019
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12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00010 0.00000 0.00000 -0.00010
14 8XX 0.00000 0.00001 0.00000 0.00000 -0.00001
15 8YY 0.00000 0.00001 0.00000 0.00000 -0.00001
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69 10YYZ 0.00000 -0.00005 0.00000 0.00000 0.00005
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
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41 42 43 44 45
41 5PY 0.00000
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45 6PZ 0.00000 -0.00019 0.00000 0.00000 0.00019
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50 8YY 0.00000 -0.00001 0.00000 0.00000 0.00001
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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 -0.00002 0.00000 0.00000 0.00002
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58 9XY 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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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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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 0.00000
57 9ZZ -0.00001 0.00004
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61 62 63 64 65
61 10XXX 0.00000
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Full Mulliken population analysis:
1 2 3 4 5
1 1 H 1S 0.01721
2 2S 0.02733 0.08555
3 3S 0.01663 0.07699 0.10910
4 4S 0.00242 0.01343 0.02651 0.00960
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69 10YYZ 0.00013 0.00049 0.00027 0.00002 0.00000
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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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
13 7PZ 0.00000 0.00000 0.00011
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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38 3S 0.00000 0.00000 0.00144 0.00014 0.00014
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61 10XXX 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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16 8ZZ 0.00003
17 8XY 0.00000 0.00000
18 8XZ 0.00000 0.00000 0.00000
19 8YZ 0.00000 0.00000 0.00000 0.00000
20 9XX 0.00000 0.00000 0.00000 0.00000 0.00001
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70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24 25
21 9YY 0.00001
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23 9XY 0.00000 0.00000 0.00000
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37 2S 0.00026 -0.00182 0.00000 0.00000 0.00000
38 3S 0.00047 -0.00208 0.00000 0.00000 0.00000
39 4S 0.00012 -0.00046 0.00000 0.00000 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 0.00000 0.00004 0.00000 0.00000 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 -0.00001 -0.00003 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 0.00000
49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000
50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000
51 8ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 -0.00001 0.00000 0.00000 0.00000
56 9YY 0.00000 -0.00001 0.00000 0.00000 0.00000
57 9ZZ -0.00001 0.00005 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 10XXX 0.00000
27 10YYY 0.00000 0.00000
28 10ZZZ 0.00000 0.00000 0.00011
29 10XYY 0.00000 0.00000 0.00000 0.00000
30 10XXY 0.00000 0.00000 0.00000 0.00000 0.00000
31 10XXZ 0.00000 0.00000 0.00002 0.00000 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 0.00000 0.00000 0.00002 0.00000 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00000 0.00000 0.00084 0.00000 0.00000
37 2S 0.00000 0.00000 0.00169 0.00000 0.00000
38 3S 0.00000 0.00000 0.00080 0.00000 0.00000
39 4S 0.00000 0.00000 0.00006 0.00000 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 0.00000 0.00000 -0.00003 0.00000 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 0.00000 0.00000 0.00005 0.00000 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 0.00000 0.00000 -0.00004 0.00000 0.00000
49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000
50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.00000 0.00002 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 0.00000 0.00000
56 9YY 0.00000 0.00000 0.00000 0.00000 0.00000
57 9ZZ 0.00000 0.00000 0.00001 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00002 0.00000 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 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 10XXZ 0.00002
32 10XZZ 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000
34 10YYZ 0.00001 0.00000 0.00000 0.00002
35 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.00013 0.00000 0.00000 0.00013 0.00000
37 2S 0.00049 0.00000 0.00000 0.00049 0.00000
38 3S 0.00027 0.00000 0.00000 0.00027 0.00000
39 4S 0.00002 0.00000 0.00000 0.00002 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 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00001 0.00000
49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000
50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 0.00000 0.00000
56 9YY 0.00000 0.00000 0.00000 0.00000 0.00000
57 9ZZ 0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 2 H 1S 0.01721
37 2S 0.02733 0.08555
38 3S 0.01663 0.07699 0.10910
39 4S 0.00242 0.01343 0.02651 0.00960
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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
49 8XX 0.00006 0.00021 0.00017 0.00003 0.00000
50 8YY 0.00006 0.00021 0.00017 0.00003 0.00000
51 8ZZ 0.00029 0.00106 0.00086 0.00014 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 0.00004 0.00036 0.00056 0.00012 0.00000
56 9YY 0.00004 0.00036 0.00056 0.00012 0.00000
57 9ZZ -0.00016 -0.00142 -0.00218 -0.00048 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 5PY 0.00000
42 5PZ 0.00000 0.00037
43 6PX 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000
45 6PZ 0.00000 -0.00028 0.00000 0.00000 0.00038
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 0.00000 0.00006 0.00000 0.00000 -0.00014
49 8XX 0.00000 0.00000 0.00000 0.00000 0.00000
50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 0.00000 0.00000
56 9YY 0.00000 0.00000 0.00000 0.00000 0.00000
57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 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 0.00000 0.00011 0.00000 0.00000 -0.00018
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 0.00004 0.00000 0.00000 -0.00006
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 0.00000 0.00004 0.00000 0.00000 -0.00006
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 47 48 49 50
46 7PX 0.00000
47 7PY 0.00000 0.00000
48 7PZ 0.00000 0.00000 0.00011
49 8XX 0.00000 0.00000 0.00000 0.00000
50 8YY 0.00000 0.00000 0.00000 0.00000 0.00000
51 8ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 8XY 0.00000 0.00000 0.00000 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 0.00000 0.00000
56 9YY 0.00000 0.00000 0.00000 0.00000 0.00000
57 9ZZ 0.00000 0.00000 0.00000 0.00000 0.00000
58 9XY 0.00000 0.00000 0.00000 0.00000 0.00000
59 9XZ 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00007 0.00000 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 0.00000 0.00000 0.00002 0.00000 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 0.00000 0.00000 0.00002 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
51 52 53 54 55
51 8ZZ 0.00003
52 8XY 0.00000 0.00000
53 8XZ 0.00000 0.00000 0.00000
54 8YZ 0.00000 0.00000 0.00000 0.00000
55 9XX 0.00000 0.00000 0.00000 0.00000 0.00001
56 9YY 0.00000 0.00000 0.00000 0.00000 0.00000
57 9ZZ -0.00003 0.00000 0.00000 0.00000 -0.00001
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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
56 57 58 59 60
56 9YY 0.00001
57 9ZZ -0.00001 0.00009
58 9XY 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 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
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 0.00000 0.00000 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 0.00000 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
61 10XXX 0.00000
62 10YYY 0.00000 0.00000
63 10ZZZ 0.00000 0.00000 0.00011
64 10XYY 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 0.00002 0.00000 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 0.00000 0.00000 0.00002 0.00000 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
66 67 68 69 70
66 10XXZ 0.00002
67 10XZZ 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000
69 10YYZ 0.00001 0.00000 0.00000 0.00002
70 10XYZ 0.00000 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 H 1S 0.10056 0.05028 0.05028 0.00000
2 2S 0.35945 0.17972 0.17972 0.00000
3 3S 0.43135 0.21568 0.21568 0.00000
4 4S 0.10102 0.05051 0.05051 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00449 0.00224 0.00224 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ -0.00699 -0.00350 -0.00350 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00367 0.00183 0.00183 0.00000
14 8XX 0.00078 0.00039 0.00039 0.00000
15 8YY 0.00078 0.00039 0.00039 0.00000
16 8ZZ 0.00456 0.00228 0.00228 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 0.00197 0.00099 0.00099 0.00000
21 9YY 0.00197 0.00099 0.00099 0.00000
22 9ZZ -0.00910 -0.00455 -0.00455 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 0.00353 0.00177 0.00177 0.00000
29 10XYY 0.00000 0.00000 0.00000 0.00000
30 10XXY 0.00000 0.00000 0.00000 0.00000
31 10XXZ 0.00098 0.00049 0.00049 0.00000
32 10XZZ 0.00000 0.00000 0.00000 0.00000
33 10YZZ 0.00000 0.00000 0.00000 0.00000
34 10YYZ 0.00098 0.00049 0.00049 0.00000
35 10XYZ 0.00000 0.00000 0.00000 0.00000
36 2 H 1S 0.10056 0.05028 0.05028 0.00000
37 2S 0.35945 0.17972 0.17972 0.00000
38 3S 0.43135 0.21568 0.21568 0.00000
39 4S 0.10102 0.05051 0.05051 0.00000
40 5PX 0.00000 0.00000 0.00000 0.00000
41 5PY 0.00000 0.00000 0.00000 0.00000
42 5PZ 0.00449 0.00224 0.00224 0.00000
43 6PX 0.00000 0.00000 0.00000 0.00000
44 6PY 0.00000 0.00000 0.00000 0.00000
45 6PZ -0.00699 -0.00350 -0.00350 0.00000
46 7PX 0.00000 0.00000 0.00000 0.00000
47 7PY 0.00000 0.00000 0.00000 0.00000
48 7PZ 0.00367 0.00183 0.00183 0.00000
49 8XX 0.00078 0.00039 0.00039 0.00000
50 8YY 0.00078 0.00039 0.00039 0.00000
51 8ZZ 0.00456 0.00228 0.00228 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 0.00197 0.00099 0.00099 0.00000
56 9YY 0.00197 0.00099 0.00099 0.00000
57 9ZZ -0.00910 -0.00455 -0.00455 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 0.00353 0.00177 0.00177 0.00000
64 10XYY 0.00000 0.00000 0.00000 0.00000
65 10XXY 0.00000 0.00000 0.00000 0.00000
66 10XXZ 0.00098 0.00049 0.00049 0.00000
67 10XZZ 0.00000 0.00000 0.00000 0.00000
68 10YZZ 0.00000 0.00000 0.00000 0.00000
69 10YYZ 0.00098 0.00049 0.00049 0.00000
70 10XYZ 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1 2
1 H 0.550920 0.449080
2 H 0.449080 0.550920
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>= 4.5034
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= -1.7209 YY= -1.7209 ZZ= -1.4145
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1021 YY= -0.1021 ZZ= 0.2043
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.0609 XYY= 0.0000
XXY= 0.0000 XXZ= -0.4302 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.4302 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1.4809 YYYY= -1.4809 ZZZZ= -2.2821 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.4936 XXZZ= -0.6514 YYZZ= -0.6514
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 1.058354417180D+00 E-N=-4.342505157889D+00 KE= 1.462387282779D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -0.571744 0.731194
2 V 0.110376 0.216328
3 V 0.143169 0.324424
4 V 0.381404 0.575935
5 V 0.381404 0.575935
6 V 0.473696 0.748600
7 V 0.695039 0.872463
8 V 0.702215 0.820860
9 V 0.702215 0.820860
10 V 0.894997 1.280066
11 V 0.992799 1.127095
12 V 1.395921 1.894062
13 V 1.575236 1.942062
14 V 1.575236 1.942062
15 V 1.849545 2.110419
16 V 1.849545 2.110419
17 V 2.020194 2.371988
18 V 2.089334 2.327786
19 V 2.089334 2.327786
20 V 2.423328 2.617762
21 V 2.423328 2.617762
22 V 2.479875 2.702666
23 V 2.479875 2.702666
24 V 2.655428 2.841269
25 V 2.676275 3.314241
26 V 3.128510 3.955297
27 V 3.626552 3.936623
28 V 3.704329 3.995987
29 V 3.704329 3.995987
30 V 4.005429 4.552617
31 V 4.005429 4.552617
32 V 4.929438 5.496303
33 V 5.455468 5.867076
34 V 5.568368 5.982495
35 V 5.568368 5.982495
36 V 5.597862 6.055914
37 V 5.597862 6.055914
38 V 6.680254 7.212155
39 V 6.680254 7.212156
40 V 6.682041 7.073519
41 V 6.682041 7.073518
42 V 6.774413 7.883373
43 V 6.923026 7.292898
44 V 6.923026 7.292898
45 V 6.985481 7.444505
46 V 6.985481 7.444505
47 V 7.059821 7.889892
48 V 7.266880 7.652338
49 V 7.266880 7.652338
50 V 7.655058 8.306885
51 V 7.655065 8.306885
52 V 8.629633 9.919399
53 V 8.729660 9.343198
54 V 8.915000 9.882640
55 V 8.915000 9.882640
56 V 9.426403 10.232632
57 V 9.913693 10.674335
58 V 9.913693 10.674335
59 V 10.516745 11.321391
60 V 10.516745 11.321391
61 V 11.058115 11.861484
62 V 11.129104 11.847037
63 V 11.129119 11.847037
64 V 13.336304 14.931852
65 V 13.565109 14.947365
66 V 14.941915 15.944343
67 V 14.941915 15.944343
68 V 18.087582 19.302724
69 V 27.195758 31.089449
70 V 34.032972 38.949153
Orbital energies and kinetic energies (beta):
1 2
1 O -0.571744 0.731194
2 V 0.110376 0.216328
3 V 0.143169 0.324424
4 V 0.381404 0.575935
5 V 0.381404 0.575935
6 V 0.473696 0.748600
7 V 0.695039 0.872463
8 V 0.702215 0.820860
9 V 0.702215 0.820860
10 V 0.894997 1.280066
11 V 0.992799 1.127095
12 V 1.395921 1.894062
13 V 1.575236 1.942062
14 V 1.575236 1.942062
15 V 1.849545 2.110419
16 V 1.849545 2.110419
17 V 2.020194 2.371988
18 V 2.089334 2.327786
19 V 2.089334 2.327786
20 V 2.423328 2.617762
21 V 2.423328 2.617762
22 V 2.479875 2.702666
23 V 2.479875 2.702666
24 V 2.655428 2.841269
25 V 2.676275 3.314241
26 V 3.128510 3.955297
27 V 3.626552 3.936623
28 V 3.704329 3.995987
29 V 3.704329 3.995987
30 V 4.005429 4.552617
31 V 4.005429 4.552617
32 V 4.929438 5.496303
33 V 5.455468 5.867076
34 V 5.568368 5.982495
35 V 5.568368 5.982495
36 V 5.597862 6.055914
37 V 5.597862 6.055914
38 V 6.680254 7.212155
39 V 6.680254 7.212156
40 V 6.682041 7.073519
41 V 6.682041 7.073518
42 V 6.774413 7.883373
43 V 6.923026 7.292898
44 V 6.923026 7.292898
45 V 6.985481 7.444505
46 V 6.985481 7.444505
47 V 7.059821 7.889892
48 V 7.266880 7.652338
49 V 7.266880 7.652338
50 V 7.655058 8.306885
51 V 7.655065 8.306885
52 V 8.629633 9.919399
53 V 8.729660 9.343198
54 V 8.915000 9.882640
55 V 8.915000 9.882640
56 V 9.426403 10.232632
57 V 9.913693 10.674335
58 V 9.913693 10.674335
59 V 10.516745 11.321391
60 V 10.516745 11.321391
61 V 11.058115 11.861484
62 V 11.129104 11.847037
63 V 11.129119 11.847037
64 V 13.336304 14.931852
65 V 13.565109 14.947365
66 V 14.941915 15.944343
67 V 14.941915 15.944343
68 V 18.087582 19.302724
69 V 27.195758 31.089449
70 V 34.032972 38.949153
Total kinetic energy from orbitals= 1.462387282779D+00
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 1 1.039349
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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 0.550000( 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
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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 0.9621403793 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 9.95D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 16:58:28 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 16:58:28 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.13257805153080
DIIS: error= 1.10D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13257805153080 IErMin= 1 ErrMin= 1.10D-02
ErrMax= 1.10D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-03 BMatP= 5.08D-03
IDIUse=3 WtCom= 8.90D-01 WtEn= 1.10D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Recover alternate guess density for next cycle.
RMSDP=4.92D-04 MaxDP=7.58D-03 OVMax= 0.00D+00
Cycle 2 Pass 0 IDiag 1:
E= -1.12115195075516 Delta-E= 0.011426100776 Rises=F Damp=F
Switch densities from cycles 1 and 2 for lowest energy.
DIIS: error= 3.41D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 1 EnMin= -1.13257805153080 IErMin= 1 ErrMin= 1.10D-02
ErrMax= 3.41D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.63D-02 BMatP= 5.08D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.136D+01-0.358D+00
Coeff: 0.136D+01-0.358D+00
Gap= 0.668 Goal= None Shift= 0.000
Gap= 0.668 Goal= None Shift= 0.000
RMSDP=2.39D-03 MaxDP=6.26D-02 DE= 1.14D-02 OVMax= 7.12D-02
Cycle 3 Pass 0 IDiag 1:
E= -1.13330441393223 Delta-E= -0.012152463177 Rises=F Damp=F
DIIS: error= 5.16D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.13330441393223 IErMin= 3 ErrMin= 5.16D-04
ErrMax= 5.16D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.58D-06 BMatP= 5.08D-03
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.679D-01 0.106D-01 0.106D+01
Coeff: -0.679D-01 0.106D-01 0.106D+01
Gap= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=1.87D-05 MaxDP=2.41D-04 DE=-1.22D-02 OVMax= 4.42D-04
Cycle 4 Pass 0 IDiag 1:
E= -1.13330553606714 Delta-E= -0.000001122135 Rises=F Damp=F
DIIS: error= 2.11D-05 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.13330553606714 IErMin= 4 ErrMin= 2.11D-05
ErrMax= 2.11D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-08 BMatP= 9.58D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.466D-02-0.857D-03-0.801D-01 0.108D+01
Coeff: 0.466D-02-0.857D-03-0.801D-01 0.108D+01
Gap= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=8.84D-07 MaxDP=1.27D-05 DE=-1.12D-06 OVMax= 3.40D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 5 Pass 1 IDiag 1:
E= -1.13330412280241 Delta-E= 0.000001413265 Rises=F Damp=F
DIIS: error= 7.08D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13330412280241 IErMin= 1 ErrMin= 7.08D-06
ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-09 BMatP= 2.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=8.84D-07 MaxDP=1.27D-05 DE= 1.41D-06 OVMax= 4.64D-06
Cycle 6 Pass 1 IDiag 1:
E= -1.13330412299418 Delta-E= -0.000000000192 Rises=F Damp=F
DIIS: error= 2.81D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.13330412299418 IErMin= 2 ErrMin= 2.81D-07
ErrMax= 2.81D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 4.96D-12 BMatP= 2.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.432D-01 0.104D+01
Coeff: -0.432D-01 0.104D+01
Gap= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=6.61D-08 MaxDP=9.32D-07 DE=-1.92D-10 OVMax= 5.28D-07
Cycle 7 Pass 1 IDiag 1:
E= -1.13330412299503 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 2.45D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.13330412299503 IErMin= 3 ErrMin= 2.45D-08
ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-14 BMatP= 4.96D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.145D-02-0.417D-02 0.101D+01
Coeff: -0.145D-02-0.417D-02 0.101D+01
Gap= 0.661 Goal= None Shift= 0.000
Gap= 0.661 Goal= None Shift= 0.000
RMSDP=1.49D-09 MaxDP=2.43D-08 DE=-8.48D-13 OVMax= 3.61D-08
SCF Done: E(UBHandHLYP) = -1.13330412300 A.U. after 7 cycles
NFock= 7 Conv=0.15D-08 -V/T= 1.8218
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.379080751325D+00 PE=-4.171638370660D+00 EE= 6.971131170851D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.11483966D+03
**** Warning!!: The largest beta MO coefficient is 0.11483966D+03
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 13.075843057330870
Root 2 : 14.549249154449840
Root 3 : 14.770971360653760
Root 4 : 16.602324230131260
Root 5 : 18.614454714256900
Root 6 : 18.614454714265670
Root 7 : 21.436195797061330
Root 8 : 21.436195797068170
Root 9 : 21.629525755822580
Root 10 : 25.106229875979780
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 0.011607554220354
Root 2 not converged, maximum delta is 0.008027719414978
Root 3 not converged, maximum delta is 0.019613707399301
Root 4 not converged, maximum delta is 0.011952868498934
Root 5 not converged, maximum delta is 0.001748717306800
Root 6 not converged, maximum delta is 0.001748717306790
Root 7 not converged, maximum delta is 0.001703032064774
Root 8 not converged, maximum delta is 0.001703032064567
Root 9 not converged, maximum delta is 0.034965083861786
Root 10 not converged, maximum delta is 0.089934182030193
Excitation Energies [eV] at current iteration:
Root 1 : 13.064226750074110 Change is -0.011616307256763
Root 2 : 14.517516114246170 Change is -0.031733040203674
Root 3 : 14.741427037401810 Change is -0.029544323251956
Root 4 : 16.532986999745090 Change is -0.069337230386171
Root 5 : 18.613813546006920 Change is -0.000641168249983
Root 6 : 18.613813546015750 Change is -0.000641168249920
Root 7 : 21.434781550227320 Change is -0.001414246834012
Root 8 : 21.434781550234180 Change is -0.001414246833985
Root 9 : 21.494233671080650 Change is -0.135292084741930
Root 10 : 24.657838037194150 Change is -0.448391838785632
Iteration 3 Dimension 30 NMult 20 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 0.002159241594596
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001846250882316
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.002807436897880
Root 10 not converged, maximum delta is 0.001566303791530
Excitation Energies [eV] at current iteration:
Root 1 : 13.064198157490050 Change is -0.000028592584059
Root 2 : 14.517276409379830 Change is -0.000239704866336
Root 3 : 14.741419726788390 Change is -0.000007310613422
Root 4 : 16.532707397831660 Change is -0.000279601913425
Root 5 : 18.613808768531410 Change is -0.000004777475514
Root 6 : 18.613808768540230 Change is -0.000004777475523
Root 7 : 21.434779275813390 Change is -0.000002274413921
Root 8 : 21.434779275820260 Change is -0.000002274413921
Root 9 : 21.493794492592790 Change is -0.000439178487865
Root 10 : 24.657261446944250 Change is -0.000576590249896
Iteration 4 Dimension 34 NMult 30 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 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 13.064198150333250 Change is -0.000000007156801
Root 2 : 14.517274209912400 Change is -0.000002199467428
Root 3 : 14.741419726360910 Change is -0.000000000427475
Root 4 : 16.532704595628630 Change is -0.000002802203032
Root 5 : 18.613808768531400 Change is -0.000000000000006
Root 6 : 18.613808768540240 Change is 0.000000000000015
Root 7 : 21.434779275813400 Change is 0.000000000000006
Root 8 : 21.434779275820270 Change is 0.000000000000009
Root 9 : 21.493791686174020 Change is -0.000002806418764
Root 10 : 24.657261279554570 Change is -0.000000167389682
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 4 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.9865 0.9732 0.3515
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 1.0201 0.4060 0.0000 1.2055 0.6331
8 -0.4060 1.0201 0.0000 1.2055 0.6331
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.7417 0.5501 0.3323
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 -0.4687 0.2197 0.2704
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 -0.6790 -0.2702 0.0000 0.5341 0.4520
8 0.2702 -0.6790 0.0000 0.5341 0.4520
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.5656 0.3199 0.2353
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 0.1404 -0.3529 0.0000
8 0.3529 0.1404 0.0000
9 0.0000 0.0000 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 -0.4872 0.0000 0.0000 0.0000
4 -0.6210 -0.6210 -0.5558 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 -0.3529 -0.1404
8 0.0000 0.0000 0.0000 0.0000 0.1404 -0.3529
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.5878 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 -101.3099 101.3099 0.0000 0.0000
8 101.3099 -101.3099 0.0000 0.0000
9 0.0000 0.0000 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 -0.4624 0.4624 0.3083
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 -0.6927 -0.1097 0.0000 0.8024 0.5349
8 -0.1097 -0.6927 0.0000 0.8024 0.5349
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 -0.4195 0.4195 0.2797
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 13.0642 eV 94.90 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.68125
1A -> 6A -0.18515
1B -> 2B 0.68125
1B -> 6B 0.18515
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.653203654114
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 14.5173 eV 85.40 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70192
1B -> 3B 0.70192
Excited state symmetry could not be determined.
Excited State 3: 1.000-?Sym 14.7414 eV 84.11 nm f=0.3515 <S**2>=0.000
1A -> 2A 0.70688
1B -> 2B 0.70688
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 16.5327 eV 74.99 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70664
1B -> 3B 0.70664
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 18.6138 eV 66.61 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.40362
1A -> 5A -0.57798
1B -> 4B 0.16233
1B -> 5B 0.68602
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 18.6138 eV 66.61 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.57798
1A -> 5A -0.40362
1B -> 4B 0.68602
1B -> 5B -0.16233
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 21.4348 eV 57.84 nm f=0.6331 <S**2>=0.000
1A -> 4A 0.27739
1A -> 5A 0.65038
1B -> 4B 0.30041
1B -> 5B 0.64008
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 21.4348 eV 57.84 nm f=0.6331 <S**2>=0.000
1A -> 4A 0.65038
1A -> 5A -0.27739
1B -> 4B -0.64008
1B -> 5B 0.30041
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 21.4938 eV 57.68 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.18887
1A -> 6A 0.67557
1B -> 2B 0.18887
1B -> 6B -0.67557
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 24.6573 eV 50.28 nm f=0.3323 <S**2>=0.000
1A -> 6A 0.70696
1B -> 6B 0.70696
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 16:58:37 2021, MaxMem= 33554432 cpu: 5.7
(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
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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 0.8819620143 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 16:58:37 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= 1.19D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 16:58:38 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 16:58:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.15241991795999
DIIS: error= 9.74D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15241991795999 IErMin= 1 ErrMin= 9.74D-03
ErrMax= 9.74D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-03 BMatP= 4.16D-03
IDIUse=3 WtCom= 9.03D-01 WtEn= 9.74D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 3.786 Goal= None Shift= 0.000
Gap= 3.786 Goal= None Shift= 0.000
GapD= 3.786 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.80D-04 MaxDP=2.91D-03 OVMax= 1.57D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.15305461262497 Delta-E= -0.000634694665 Rises=F Damp=F
DIIS: error= 8.44D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15305461262497 IErMin= 2 ErrMin= 8.44D-04
ErrMax= 8.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 4.16D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.44D-03
Coeff-Com: 0.157D-01 0.984D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.155D-01 0.984D+00
Gap= 0.640 Goal= None Shift= 0.000
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=1.25D-05 MaxDP=2.16D-04 DE=-6.35D-04 OVMax= 1.16D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.15305797776835 Delta-E= -0.000003365143 Rises=F Damp=F
DIIS: error= 6.15D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15305797776835 IErMin= 3 ErrMin= 6.15D-05
ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 1.39D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.403D-02-0.101D-01 0.101D+01
Coeff: -0.403D-02-0.101D-01 0.101D+01
Gap= 0.640 Goal= None Shift= 0.000
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=1.44D-06 MaxDP=2.47D-05 DE=-3.37D-06 OVMax= 7.78D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.15305725196137 Delta-E= 0.000000725807 Rises=F Damp=F
DIIS: error= 6.04D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15305725196137 IErMin= 1 ErrMin= 6.04D-06
ErrMax= 6.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-09 BMatP= 2.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.640 Goal= None Shift= 0.000
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=1.44D-06 MaxDP=2.47D-05 DE= 7.26D-07 OVMax= 5.63D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.15305725213489 Delta-E= -0.000000000174 Rises=F Damp=F
DIIS: error= 3.63D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15305725213489 IErMin= 2 ErrMin= 3.63D-07
ErrMax= 3.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-12 BMatP= 2.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.485D-01 0.105D+01
Coeff: -0.485D-01 0.105D+01
Gap= 0.640 Goal= None Shift= 0.000
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=3.53D-08 MaxDP=4.74D-07 DE=-1.74D-10 OVMax= 7.76D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.15305725213675 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.52D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15305725213675 IErMin= 3 ErrMin= 3.52D-08
ErrMax= 3.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-14 BMatP= 7.05D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.350D-02-0.113D+00 0.111D+01
Coeff: 0.350D-02-0.113D+00 0.111D+01
Gap= 0.640 Goal= None Shift= 0.000
Gap= 0.640 Goal= None Shift= 0.000
RMSDP=2.20D-09 MaxDP=3.38D-08 DE=-1.86D-12 OVMax= 8.27D-08
SCF Done: E(UBHandHLYP) = -1.15305725214 A.U. after 6 cycles
NFock= 6 Conv=0.22D-08 -V/T= 1.8834
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.305271482560D+00 PE=-4.015801903896D+00 EE= 6.755111548827D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.93256562D+02
**** Warning!!: The largest beta MO coefficient is 0.93256562D+02
Leave Link 801 at Wed Jan 20 16:58:39 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 7 was old state 9
New state 8 was old state 7
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : 12.347498121669470
Root 2 : 14.199649094789630
Root 3 : 14.260268360126010
Root 4 : 16.238841391208950
Root 5 : 18.134026702188080
Root 6 : 18.134026702200880
Root 7 : 20.769140482480560
Root 8 : 20.982573039860810
Root 9 : 20.982573039873950
Root 10 : 24.099309106961520
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 0.008410890995558
Root 2 not converged, maximum delta is 0.006612736716834
Root 3 not converged, maximum delta is 0.009856021599992
Root 4 not converged, maximum delta is 0.008203005992642
Root 5 not converged, maximum delta is 0.001788512943078
Root 6 not converged, maximum delta is 0.001788512943021
Root 7 not converged, maximum delta is 0.019888263230434
Root 8 not converged, maximum delta is 0.001400205591483
Root 9 not converged, maximum delta is 0.001400205591364
Root 10 not converged, maximum delta is 0.033552720533559
Excitation Energies [eV] at current iteration:
Root 1 : 12.340433865204520 Change is -0.007064256464959
Root 2 : 14.179620701408630 Change is -0.020028393381010
Root 3 : 14.252270036364870 Change is -0.007998323761139
Root 4 : 16.198795692777200 Change is -0.040045698431751
Root 5 : 18.133486843123600 Change is -0.000539859064486
Root 6 : 18.133486843136440 Change is -0.000539859064443
Root 7 : 20.715305074933510 Change is -0.053835407547049
Root 8 : 20.981777489990410 Change is -0.000795549870402
Root 9 : 20.981777490003580 Change is -0.000795549870363
Root 10 : 23.995765833801090 Change is -0.103543273160437
Iteration 3 Dimension 30 NMult 20 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 0.001409619651045
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001326862600701
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.002928600314521
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.003841488277069
Excitation Energies [eV] at current iteration:
Root 1 : 12.340403184154700 Change is -0.000030681049819
Root 2 : 14.179480047943460 Change is -0.000140653465165
Root 3 : 14.252262970114430 Change is -0.000007066250440
Root 4 : 16.198651366061790 Change is -0.000144326715409
Root 5 : 18.133482940017320 Change is -0.000003903106272
Root 6 : 18.133482940030150 Change is -0.000003903106293
Root 7 : 20.714875381691380 Change is -0.000429693242124
Root 8 : 20.981776024742470 Change is -0.000001465247945
Root 9 : 20.981776024755620 Change is -0.000001465247966
Root 10 : 23.994997102626490 Change is -0.000768731174600
Iteration 4 Dimension 34 NMult 30 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 not converged, maximum delta is 0.002108766814218
Root 9 not converged, maximum delta is 0.002108766814220
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 12.340403182270890 Change is -0.000000001883808
Root 2 : 14.179478516857120 Change is -0.000001531086340
Root 3 : 14.252262969698180 Change is -0.000000000416252
Root 4 : 16.198649870589420 Change is -0.000001495472362
Root 5 : 18.133482940017310 Change is -0.000000000000009
Root 6 : 18.133482940030130 Change is -0.000000000000015
Root 7 : 20.714874335255770 Change is -0.000001046435614
Root 8 : 20.981776024742450 Change is -0.000000000000018
Root 9 : 20.981776024755610 Change is -0.000000000000006
Root 10 : 23.994996186997330 Change is -0.000000915629159
Convergence on energies, max DE= 1.53D-06.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 3 X2= 1.000 Y2= 0.000 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= 4 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000
3 0.0000 0.0000 1.0439 1.0898 0.3805
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 1.0993 0.2362 0.0000 1.2642 0.6499
9 -0.2362 1.0993 0.0000 1.2642 0.6499
10 0.0000 0.0000 0.7511 0.5642 0.3317
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 -0.4744 0.2251 0.2865
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 -0.7115 -0.1529 0.0000 0.5296 0.4579
9 0.1529 -0.7115 0.0000 0.5296 0.4579
10 0.0000 0.0000 -0.5478 0.3000 0.2268
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 0.0867 -0.4034 0.0000
9 0.4034 0.0867 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 -0.5379 0.0000 0.0000 0.0000
4 -0.6369 -0.6369 -0.5664 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 -0.4034 -0.0867
9 0.0000 0.0000 0.0000 0.0000 0.0867 -0.4034
10 0.0000 0.0000 -0.6211 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 -67.3725 67.3725 0.0000 0.0000
9 67.3725 -67.3725 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 -0.4953 0.4953 0.3302
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 -0.7821 -0.0361 0.0000 0.8182 0.5455
9 -0.0361 -0.7821 0.0000 0.8182 0.5455
10 0.0000 0.0000 -0.4114 0.4114 0.2743
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 12.3404 eV 100.47 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67873
1A -> 6A -0.19402
1B -> 2B 0.67873
1B -> 6B 0.19402
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.699555760058
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 14.1795 eV 87.44 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70216
1B -> 3B 0.70216
Excited state symmetry could not be determined.
Excited State 3: 1.000-?Sym 14.2523 eV 86.99 nm f=0.3805 <S**2>=0.000
1A -> 2A 0.70683
1B -> 2B 0.70683
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 16.1986 eV 76.54 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70665
1B -> 3B 0.70665
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 18.1335 eV 68.37 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.38332
1A -> 5A -0.59177
1B -> 4B 0.49516
1B -> 5B 0.50193
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 18.1335 eV 68.37 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.59177
1A -> 5A 0.38332
1B -> 4B -0.50193
1B -> 5B 0.49516
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 20.7149 eV 59.85 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.19772
1A -> 6A 0.67332
1B -> 2B 0.19772
1B -> 6B -0.67332
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 20.9818 eV 59.09 nm f=0.6499 <S**2>=0.000
1A -> 4A 0.44342
1A -> 5A 0.55075
1B -> 4B 0.44215
1B -> 5B 0.55177
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 20.9818 eV 59.09 nm f=0.6499 <S**2>=0.000
1A -> 4A -0.55075
1A -> 5A 0.44342
1B -> 4B 0.55177
1B -> 5B -0.44215
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 23.9950 eV 51.67 nm f=0.3317 <S**2>=0.000
1A -> 6A 0.70692
1B -> 6B 0.70692
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 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.59D-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 16:58:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.16382362025996
DIIS: error= 8.72D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16382362025996 IErMin= 1 ErrMin= 8.72D-03
ErrMax= 8.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-03 BMatP= 3.45D-03
IDIUse=3 WtCom= 9.13D-01 WtEn= 8.72D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 3.366 Goal= None Shift= 0.000
Gap= 3.366 Goal= None Shift= 0.000
GapD= 3.366 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.44D-04 MaxDP=2.42D-03 OVMax= 1.50D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16437707491500 Delta-E= -0.000553454655 Rises=F Damp=F
DIIS: error= 7.38D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16437707491500 IErMin= 2 ErrMin= 7.38D-04
ErrMax= 7.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 3.45D-03
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.38D-03
Coeff-Com: 0.132D-01 0.987D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.131D-01 0.987D+00
Gap= 0.619 Goal= None Shift= 0.000
Gap= 0.619 Goal= None Shift= 0.000
RMSDP=1.04D-05 MaxDP=1.95D-04 DE=-5.53D-04 OVMax= 1.02D-03
Cycle 3 Pass 0 IDiag 1:
E= -1.16437969186009 Delta-E= -0.000002616945 Rises=F Damp=F
DIIS: error= 5.17D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16437969186009 IErMin= 3 ErrMin= 5.17D-05
ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 1.09D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.376D-02-0.135D-01 0.102D+01
Coeff: -0.376D-02-0.135D-01 0.102D+01
Gap= 0.619 Goal= None Shift= 0.000
Gap= 0.619 Goal= None Shift= 0.000
RMSDP=1.24D-06 MaxDP=2.05D-05 DE=-2.62D-06 OVMax= 6.99D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 4 Pass 1 IDiag 1:
E= -1.16437901910212 Delta-E= 0.000000672758 Rises=F Damp=F
DIIS: error= 1.82D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16437901910212 IErMin= 1 ErrMin= 1.82D-05
ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.65D-09 BMatP= 7.65D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.619 Goal= None Shift= 0.000
Gap= 0.619 Goal= None Shift= 0.000
RMSDP=1.24D-06 MaxDP=2.05D-05 DE= 6.73D-07 OVMax= 5.50D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16437901936246 Delta-E= -0.000000000260 Rises=F Damp=F
DIIS: error= 3.71D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16437901936246 IErMin= 2 ErrMin= 3.71D-07
ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-12 BMatP= 7.65D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.268D-01 0.103D+01
Coeff: -0.268D-01 0.103D+01
Gap= 0.619 Goal= None Shift= 0.000
Gap= 0.619 Goal= None Shift= 0.000
RMSDP=2.72D-08 MaxDP=4.05D-07 DE=-2.60D-10 OVMax= 7.20D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.16437901936412 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.75D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16437901936412 IErMin= 3 ErrMin= 3.75D-08
ErrMax= 3.75D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-14 BMatP= 8.53D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.286D-02-0.129D+00 0.113D+01
Coeff: 0.286D-02-0.129D+00 0.113D+01
Gap= 0.619 Goal= None Shift= 0.000
Gap= 0.619 Goal= None Shift= 0.000
RMSDP=2.44D-09 MaxDP=3.58D-08 DE=-1.66D-12 OVMax= 9.40D-08
SCF Done: E(UBHandHLYP) = -1.16437901936 A.U. after 6 cycles
NFock= 6 Conv=0.24D-08 -V/T= 1.9392
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.239752497184D+00 PE=-3.873429167175D+00 EE= 6.551788681806D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.99871353D+02
**** Warning!!: The largest beta MO coefficient is 0.99871353D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 11.624912294563860
Root 2 : 13.793053568862740
Root 3 : 13.885898902195880
Root 4 : 15.921076673898410
Root 5 : 17.690936436709120
Root 6 : 17.690936436712850
Root 7 : 20.080972251079370
Root 8 : 20.559842406042520
Root 9 : 20.559842406049340
Root 10 : 23.484857011105250
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 0.005356132427318
Root 2 not converged, maximum delta is 0.005449365837024
Root 3 not converged, maximum delta is 0.006466336103709
Root 4 not converged, maximum delta is 0.006359799957262
Root 5 not converged, maximum delta is 0.006769956334574
Root 6 not converged, maximum delta is 0.006769956334550
Root 7 not converged, maximum delta is 0.032411175061309
Root 8 not converged, maximum delta is 0.002309648569747
Root 9 not converged, maximum delta is 0.002309648569745
Root 10 not converged, maximum delta is 0.040208629549166
Excitation Energies [eV] at current iteration:
Root 1 : 11.620732371732180 Change is -0.004179922831680
Root 2 : 13.784378341803390 Change is -0.008675227059349
Root 3 : 13.870692894899200 Change is -0.015206007296685
Root 4 : 15.893320653690460 Change is -0.027756020207948
Root 5 : 17.690472365579210 Change is -0.000464071129907
Root 6 : 17.690472365582960 Change is -0.000464071129898
Root 7 : 19.939171661931380 Change is -0.141800589147991
Root 8 : 20.559413023096240 Change is -0.000429382946276
Root 9 : 20.559413023103030 Change is -0.000429382946306
Root 10 : 23.276673966612360 Change is -0.208183044492894
Iteration 3 Dimension 30 NMult 20 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 0.001068264463164
Root 4 not converged, maximum delta is 0.001063499101692
Root 5 not converged, maximum delta is 0.001368477705049
Root 6 not converged, maximum delta is 0.001368477705049
Root 7 not converged, maximum delta is 0.002550173436674
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.002283693827177
Excitation Energies [eV] at current iteration:
Root 1 : 11.620725806848220 Change is -0.000006564883969
Root 2 : 13.784374185468610 Change is -0.000004156334775
Root 3 : 13.870584811936090 Change is -0.000108082963107
Root 4 : 15.893226418582800 Change is -0.000094235107669
Root 5 : 17.690469172109970 Change is -0.000003193469245
Root 6 : 17.690469172113670 Change is -0.000003193469282
Root 7 : 19.938520819516800 Change is -0.000650842414585
Root 8 : 20.559412076248570 Change is -0.000000946847672
Root 9 : 20.559412076255420 Change is -0.000000946847614
Root 10 : 23.276220647408320 Change is -0.000453319204042
Iteration 4 Dimension 36 NMult 30 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 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 : 11.620725805051810 Change is -0.000000001796401
Root 2 : 13.784374185468400 Change is -0.000000000000211
Root 3 : 13.870583595774240 Change is -0.000001216161855
Root 4 : 15.893225408036420 Change is -0.000001010546378
Root 5 : 17.690469170386980 Change is -0.000000001722986
Root 6 : 17.690469170390720 Change is -0.000000001722950
Root 7 : 19.938520137107550 Change is -0.000000682409251
Root 8 : 20.559412076185970 Change is -0.000000000062603
Root 9 : 20.559412076192770 Change is -0.000000000062651
Root 10 : 23.276218467466630 Change is -0.000002179941687
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 4 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.44D-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 1.1019 1.2142 0.4100
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 1.1488 0.0418 0.0000 1.3214 0.6656
9 -0.0418 1.1488 0.0000 1.3214 0.6656
10 0.0000 0.0000 0.7568 0.5727 0.3266
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 -0.4787 0.2292 0.3016
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 -0.7238 -0.0263 0.0000 0.5246 0.4629
9 0.0263 -0.7238 0.0000 0.5246 0.4629
10 0.0000 0.0000 -0.5255 0.2762 0.2152
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 0.0162 -0.4446 0.0000
9 0.4446 0.0162 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 -0.5880 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6525 -0.6525 -0.5768 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 -0.4446 -0.0162
9 0.0000 0.0000 0.0000 0.0000 0.0162 -0.4446
10 0.0000 0.0000 -0.6455 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 -13.1265 13.1265 0.0000 0.0000
9 13.1265 -13.1265 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 -0.5275 0.5275 0.3517
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 -0.8315 -0.0011 0.0000 0.8326 0.5551
9 -0.0011 -0.8315 0.0000 0.8326 0.5551
10 0.0000 0.0000 -0.3977 0.3977 0.2651
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 11.6207 eV 106.69 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67613
1A -> 6A 0.20253
1B -> 2B 0.67613
1B -> 6B -0.20253
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.737325185401
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 13.7844 eV 89.95 nm f=0.4100 <S**2>=0.000
1A -> 2A 0.70667
1B -> 2B 0.70667
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.8706 eV 89.39 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70239
1B -> 3B 0.70239
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.8932 eV 78.01 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70666
1B -> 3B 0.70666
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 17.6905 eV 70.09 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.67939
1A -> 5A -0.18895
1B -> 4B 0.46925
1B -> 5B -0.52638
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 17.6905 eV 70.09 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.18895
1A -> 5A 0.67939
1B -> 4B -0.52638
1B -> 5B -0.46925
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 19.9385 eV 62.18 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.20639
1A -> 6A -0.67082
1B -> 2B 0.20639
1B -> 6B 0.67082
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 20.5594 eV 60.31 nm f=0.6656 <S**2>=0.000
1A -> 4A 0.55171
1A -> 5A 0.44222
1B -> 4B 0.64023
1B -> 5B -0.30009
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 20.5594 eV 60.31 nm f=0.6656 <S**2>=0.000
1A -> 4A -0.44222
1A -> 5A 0.55171
1B -> 4B 0.30009
1B -> 5B 0.64023
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 23.2762 eV 53.27 nm f=0.3266 <S**2>=0.000
1A -> 6A -0.70678
1B -> 6B -0.70678
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 5.9
(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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 16:58:54 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= 2.27D-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.
Leave Link 302 at Wed Jan 20 16:58:54 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 16:58:54 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 16:58:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 R1 and R2 ints in memory in canonical form, NReq=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.16915149423923
DIIS: error= 7.84D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16915149423923 IErMin= 1 ErrMin= 7.84D-03
ErrMax= 7.84D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-03 BMatP= 2.84D-03
IDIUse=3 WtCom= 9.22D-01 WtEn= 7.84D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 3.053 Goal= None Shift= 0.000
Gap= 3.053 Goal= None Shift= 0.000
GapD= 3.053 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.32D-04 MaxDP=2.25D-03 OVMax= 1.42D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16963232286976 Delta-E= -0.000480828631 Rises=F Damp=F
DIIS: error= 6.50D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16963232286976 IErMin= 2 ErrMin= 6.50D-04
ErrMax= 6.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-06 BMatP= 2.84D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.50D-03
Coeff-Com: 0.106D-01 0.989D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.105D-01 0.989D+00
Gap= 0.599 Goal= None Shift= 0.000
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=9.17D-06 MaxDP=1.80D-04 DE=-4.81D-04 OVMax= 8.93D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.16963353366974 Delta-E= -0.000001210800 Rises=F Damp=F
DIIS: error= 4.58D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16963353366974 IErMin= 1 ErrMin= 4.58D-05
ErrMax= 4.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-08 BMatP= 5.36D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.599 Goal= None Shift= 0.000
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=9.17D-06 MaxDP=1.80D-04 DE=-1.21D-06 OVMax= 6.52D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.16963354549826 Delta-E= -0.000000011829 Rises=F Damp=F
DIIS: error= 4.20D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16963354549826 IErMin= 2 ErrMin= 4.20D-06
ErrMax= 4.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-10 BMatP= 5.36D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.409D-01 0.104D+01
Coeff: -0.409D-01 0.104D+01
Gap= 0.599 Goal= None Shift= 0.000
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=1.44D-07 MaxDP=2.05D-06 DE=-1.18D-08 OVMax= 6.90D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16963354563480 Delta-E= -0.000000000137 Rises=F Damp=F
DIIS: error= 3.75D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16963354563480 IErMin= 3 ErrMin= 3.75D-07
ErrMax= 3.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-12 BMatP= 4.07D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.476D-02-0.334D-01 0.104D+01
Coeff: -0.476D-02-0.334D-01 0.104D+01
Gap= 0.599 Goal= None Shift= 0.000
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=1.86D-08 MaxDP=2.49D-07 DE=-1.37D-10 OVMax= 8.05D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.16963354563624 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.44D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.16963354563624 IErMin= 4 ErrMin= 1.44D-08
ErrMax= 1.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-14 BMatP= 3.43D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.604D-03-0.215D-02-0.778D-01 0.108D+01
Coeff: 0.604D-03-0.215D-02-0.778D-01 0.108D+01
Gap= 0.599 Goal= None Shift= 0.000
Gap= 0.599 Goal= None Shift= 0.000
RMSDP=1.41D-09 MaxDP=1.90D-08 DE=-1.43D-12 OVMax= 4.76D-08
SCF Done: E(UBHandHLYP) = -1.16963354564 A.U. after 6 cycles
NFock= 6 Conv=0.14D-08 -V/T= 1.9900
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.181480668312D+00 PE=-3.743109917852D+00 EE= 6.360282630617D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 16:58:56 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.96796583D+02
**** Warning!!: The largest beta MO coefficient is 0.96796583D+02
Leave Link 801 at Wed Jan 20 16:58:56 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 10.910987834013320
Root 2 : 13.371969489538560
Root 3 : 13.601206645592550
Root 4 : 15.634760046515140
Root 5 : 17.283003083507510
Root 6 : 17.283003083512360
Root 7 : 19.539222715435180
Root 8 : 20.166141173511440
Root 9 : 20.166141173516190
Root 10 : 23.347155887933190
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 0.003804627253966
Root 2 not converged, maximum delta is 0.013429576549232
Root 3 not converged, maximum delta is 0.006279434119029
Root 4 not converged, maximum delta is 0.005326462978630
Root 5 not converged, maximum delta is 0.002511621453215
Root 6 not converged, maximum delta is 0.002511621453212
Root 7 not converged, maximum delta is 0.052658831743864
Root 8 not converged, maximum delta is 0.001186979757077
Root 9 not converged, maximum delta is 0.001186979757154
Root 10 not converged, maximum delta is 0.092573591615029
Excitation Energies [eV] at current iteration:
Root 1 : 10.906989925069990 Change is -0.003997908943335
Root 2 : 13.338872659944210 Change is -0.033096829594351
Root 3 : 13.588602003582350 Change is -0.012604642010203
Root 4 : 15.614218161814810 Change is -0.020541884700332
Root 5 : 17.282558380365240 Change is -0.000444703142278
Root 6 : 17.282558380370060 Change is -0.000444703142299
Root 7 : 19.203133188232870 Change is -0.336089527202315
Root 8 : 20.165855871864840 Change is -0.000285301646598
Root 9 : 20.165855871869580 Change is -0.000285301646613
Root 10 : 22.557735908160480 Change is -0.789419979772718
Iteration 3 Dimension 30 NMult 20 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 0.001459775781581
Root 6 not converged, maximum delta is 0.001459775781586
Root 7 not converged, maximum delta is 0.004319806477344
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.002460416499621
Excitation Energies [eV] at current iteration:
Root 1 : 10.906984198098880 Change is -0.000005726971110
Root 2 : 13.338853280351030 Change is -0.000019379593178
Root 3 : 13.588509385365280 Change is -0.000092618217071
Root 4 : 15.614148329319180 Change is -0.000069832495628
Root 5 : 17.282555476343080 Change is -0.000002904022155
Root 6 : 17.282555476347900 Change is -0.000002904022168
Root 7 : 19.200785401211090 Change is -0.002347787021784
Root 8 : 20.165855292913340 Change is -0.000000578951499
Root 9 : 20.165855292918010 Change is -0.000000578951565
Root 10 : 22.556680403304500 Change is -0.001055504855971
Iteration 4 Dimension 34 NMult 30 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 not converged, maximum delta is 0.001322139151148
Root 9 not converged, maximum delta is 0.001322139151149
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 10.906984197818820 Change is -0.000000000280058
Root 2 : 13.338853240352420 Change is -0.000000039998606
Root 3 : 13.588509385365360 Change is 0.000000000000079
Root 4 : 15.614148329319150 Change is -0.000000000000030
Root 5 : 17.282555474740590 Change is -0.000000001602494
Root 6 : 17.282555474745330 Change is -0.000000001602572
Root 7 : 19.200779645486780 Change is -0.000005755724300
Root 8 : 20.165855292909630 Change is -0.000000000003707
Root 9 : 20.165855292914390 Change is -0.000000000003625
Root 10 : 22.556679003128750 Change is -0.000001400175760
Convergence on energies, max DE= 5.76D-06.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 1.1608 1.3476 0.4404
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 1.1703 0.0846 0.0000 1.3769 0.6802
9 -0.0846 1.1703 0.0000 1.3769 0.6802
10 0.0000 0.0000 0.7593 0.5765 0.3186
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 -0.4819 0.2322 0.3158
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 -0.7187 -0.0519 0.0000 0.5193 0.4671
9 0.0519 -0.7187 0.0000 0.5193 0.4671
10 0.0000 0.0000 -0.5007 0.2507 0.2016
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 0.0343 -0.4754 0.0000
9 0.4754 0.0343 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 -0.6374 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6677 -0.6677 -0.5871 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 -0.4754 -0.0343
9 0.0000 0.0000 0.0000 0.0000 0.0343 -0.4754
10 0.0000 0.0000 -0.6623 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 -28.4287 28.4287 0.0000 0.0000
9 28.4287 -28.4287 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 -0.5594 0.5594 0.3729
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 -0.8412 -0.0044 0.0000 0.8456 0.5637
9 -0.0044 -0.8412 0.0000 0.8456 0.5637
10 0.0000 0.0000 -0.3801 0.3801 0.2534
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 10.9070 eV 113.67 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67375
1A -> 6A 0.20989
1B -> 2B 0.67375
1B -> 6B -0.20989
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.768809234247
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 13.3389 eV 92.95 nm f=0.4404 <S**2>=0.000
1A -> 2A 0.70637
1B -> 2B 0.70637
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.5885 eV 91.24 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70263
1B -> 3B 0.70263
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.6141 eV 79.41 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70667
1B -> 3B 0.70667
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 17.2826 eV 71.74 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70155
1B -> 4B 0.70482
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 17.2826 eV 71.74 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70155
1B -> 5B -0.70482
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 19.2008 eV 64.57 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.21394
1A -> 6A -0.66853
1B -> 2B 0.21394
1B -> 6B 0.66853
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 20.1659 eV 61.48 nm f=0.6802 <S**2>=0.000
1A -> 4A 0.33663
1A -> 5A 0.62179
1B -> 4B 0.59796
1B -> 5B 0.37734
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 20.1659 eV 61.48 nm f=0.6802 <S**2>=0.000
1A -> 4A 0.62179
1A -> 5A -0.33663
1B -> 4B -0.37734
1B -> 5B 0.59796
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 22.5567 eV 54.97 nm f=0.3186 <S**2>=0.000
1A -> 6A -0.70651
1B -> 6B -0.70651
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 16:59:02 2021, MaxMem= 33554432 cpu: 5.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 5 1.417295
Leave Link 108 at Wed Jan 20 16:59:02 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 0.750000( 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 16:59:02 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 16:59:02 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 16:59:02 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 16:59:02 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 16:59:02 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 16:59:03 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 R1 and R2 ints in memory in canonical form, NReq=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.17006992414614
DIIS: error= 7.07D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17006992414614 IErMin= 1 ErrMin= 7.07D-03
ErrMax= 7.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-03 BMatP= 2.31D-03
IDIUse=3 WtCom= 9.29D-01 WtEn= 7.07D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.813 Goal= None Shift= 0.000
Gap= 2.813 Goal= None Shift= 0.000
GapD= 2.813 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.27D-04 MaxDP=2.16D-03 OVMax= 1.34D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.17048701447604 Delta-E= -0.000417090330 Rises=F Damp=F
DIIS: error= 5.73D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17048701447604 IErMin= 2 ErrMin= 5.73D-04
ErrMax= 5.73D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-06 BMatP= 2.31D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.73D-03
Coeff-Com: 0.851D-02 0.991D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.846D-02 0.992D+00
Gap= 0.579 Goal= None Shift= 0.000
Gap= 0.579 Goal= None Shift= 0.000
RMSDP=8.27D-06 MaxDP=1.68D-04 DE=-4.17D-04 OVMax= 7.83D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.17048748930915 Delta-E= -0.000000474833 Rises=F Damp=F
DIIS: error= 3.92D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.17048748930915 IErMin= 1 ErrMin= 3.92D-05
ErrMax= 3.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.94D-08 BMatP= 3.94D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.579 Goal= None Shift= 0.000
Gap= 0.579 Goal= None Shift= 0.000
RMSDP=8.27D-06 MaxDP=1.68D-04 DE=-4.75D-07 OVMax= 5.99D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.17048749903968 Delta-E= -0.000000009731 Rises=F Damp=F
DIIS: error= 3.74D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.17048749903968 IErMin= 2 ErrMin= 3.74D-06
ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-10 BMatP= 3.94D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.544D-01 0.105D+01
Coeff: -0.544D-01 0.105D+01
Gap= 0.579 Goal= None Shift= 0.000
Gap= 0.579 Goal= None Shift= 0.000
RMSDP=1.43D-07 MaxDP=1.98D-06 DE=-9.73D-09 OVMax= 6.69D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.17048749916236 Delta-E= -0.000000000123 Rises=F Damp=F
DIIS: error= 2.99D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.17048749916236 IErMin= 3 ErrMin= 2.99D-07
ErrMax= 2.99D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-12 BMatP= 3.45D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.419D-02-0.322D-01 0.104D+01
Coeff: -0.419D-02-0.322D-01 0.104D+01
Gap= 0.579 Goal= None Shift= 0.000
Gap= 0.579 Goal= None Shift= 0.000
RMSDP=1.70D-08 MaxDP=2.14D-07 DE=-1.23D-10 OVMax= 7.17D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.17048749916344 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.21D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.17048749916344 IErMin= 4 ErrMin= 1.21D-08
ErrMax= 1.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-15 BMatP= 2.41D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.642D-03-0.223D-02-0.824D-01 0.108D+01
Coeff: 0.642D-03-0.223D-02-0.824D-01 0.108D+01
Gap= 0.579 Goal= None Shift= 0.000
Gap= 0.579 Goal= None Shift= 0.000
RMSDP=1.28D-09 MaxDP=1.59D-08 DE=-1.08D-12 OVMax= 4.15D-08
SCF Done: E(UBHandHLYP) = -1.17048749916 A.U. after 6 cycles
NFock= 6 Conv=0.13D-08 -V/T= 2.0362
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.129557408133D+00 PE=-3.623587189396D+00 EE= 6.179726706459D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.90130299D+02
**** Warning!!: The largest beta MO coefficient is 0.90130299D+02
Leave Link 801 at Wed Jan 20 16:59:04 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 10.205578032210020
Root 2 : 12.952082637559990
Root 3 : 13.340901240085170
Root 4 : 15.372959031834060
Root 5 : 16.908041057355210
Root 6 : 16.908041057359800
Root 7 : 18.863086401077920
Root 8 : 19.799544267124680
Root 9 : 19.799544267131120
Root 10 : 22.747300877318970
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 0.004282326251409
Root 2 not converged, maximum delta is 0.015107201198816
Root 3 not converged, maximum delta is 0.006123279421420
Root 4 not converged, maximum delta is 0.004565739191609
Root 5 not converged, maximum delta is 0.001656638897949
Root 6 not converged, maximum delta is 0.001656638897904
Root 7 not converged, maximum delta is 0.048956057224821
Root 8 not converged, maximum delta is 0.001456156362328
Root 9 not converged, maximum delta is 0.001456156362330
Root 10 not converged, maximum delta is 0.094271884194822
Excitation Energies [eV] at current iteration:
Root 1 : 10.201498163292330 Change is -0.004079868917685
Root 2 : 12.915783667031050 Change is -0.036298970528939
Root 3 : 13.330799413186620 Change is -0.010101826898548
Root 4 : 15.358140978347380 Change is -0.014818053486679
Root 5 : 16.907532168201520 Change is -0.000508889153693
Root 6 : 16.907532168206070 Change is -0.000508889153726
Root 7 : 18.523201755404930 Change is -0.339884645672991
Root 8 : 19.799303141617610 Change is -0.000241125507072
Root 9 : 19.799303141624060 Change is -0.000241125507054
Root 10 : 21.870556324650390 Change is -0.876744552668571
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= 806870 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 0.001141940027512
Root 6 not converged, maximum delta is 0.001141940027515
Root 7 not converged, maximum delta is 0.004160360183715
Root 8 not converged, maximum delta is 0.002120702895148
Root 9 not converged, maximum delta is 0.002120702895138
Root 10 not converged, maximum delta is 0.002608887652221
Excitation Energies [eV] at current iteration:
Root 1 : 10.201490543860720 Change is -0.000007619431610
Root 2 : 12.915757670209820 Change is -0.000025996821225
Root 3 : 13.330717939561750 Change is -0.000081473624878
Root 4 : 15.358086533036070 Change is -0.000054445311310
Root 5 : 16.907528689329830 Change is -0.000003478871684
Root 6 : 16.907528689334440 Change is -0.000003478871629
Root 7 : 18.520278121835830 Change is -0.002923633569099
Root 8 : 19.799302532400500 Change is -0.000000609217102
Root 9 : 19.799302532407020 Change is -0.000000609217042
Root 10 : 21.869343296688280 Change is -0.001213027962115
Iteration 4 Dimension 34 NMult 30 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 0.002353487978371
Root 6 not converged, maximum delta is 0.002353487978380
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002446494927280
Root 9 not converged, maximum delta is 0.002446494927279
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 10.201490543383540 Change is -0.000000000477183
Root 2 : 12.915757595723140 Change is -0.000000074486685
Root 3 : 13.330717939561740 Change is -0.000000000000002
Root 4 : 15.358086533036160 Change is 0.000000000000085
Root 5 : 16.907528686821420 Change is -0.000000002508410
Root 6 : 16.907528686826030 Change is -0.000000002508413
Root 7 : 18.520270138846010 Change is -0.000007982989818
Root 8 : 19.799302532399860 Change is -0.000000000000647
Root 9 : 19.799302532406310 Change is -0.000000000000713
Root 10 : 21.869338547560720 Change is -0.000004749127564
Convergence on energies, max DE= 7.98D-06.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 1.2211 1.4910 0.4718
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 1.1628 0.2798 0.0000 1.4304 0.6939
9 -0.2798 1.1628 0.0000 1.4304 0.6939
10 0.0000 0.0000 0.7588 0.5757 0.3085
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 -0.4842 0.2344 0.3292
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 -0.6968 -0.1676 0.0000 0.5136 0.4706
9 0.1676 -0.6968 0.0000 0.5136 0.4706
10 0.0000 0.0000 -0.4742 0.2249 0.1866
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 0.1188 -0.4938 0.0000
9 0.4938 0.1188 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 -0.6862 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6823 -0.6823 -0.5977 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 -0.4938 -0.1188
9 0.0000 0.0000 0.0000 0.0000 0.1188 -0.4938
10 0.0000 0.0000 -0.6721 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 -97.6940 97.6940 0.0000 0.0000
9 97.6940 -97.6940 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 -0.5912 0.5912 0.3941
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 -0.8103 -0.0469 0.0000 0.8572 0.5714
9 -0.0469 -0.8103 0.0000 0.8572 0.5714
10 0.0000 0.0000 -0.3598 0.3598 0.2399
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 10.2015 eV 121.54 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67188
1A -> 6A 0.21549
1B -> 2B 0.67188
1B -> 6B -0.21549
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.795589603647
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 12.9158 eV 95.99 nm f=0.4718 <S**2>=0.000
1A -> 2A 0.70592
1B -> 2B 0.70592
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.3307 eV 93.01 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70284
1B -> 3B 0.70284
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.3581 eV 80.73 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70667
1B -> 3B 0.70667
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.9075 eV 73.33 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.11650
1A -> 5A -0.69569
1B -> 4B 0.42244
1B -> 5B -0.56489
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.9075 eV 73.33 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69569
1A -> 5A 0.11650
1B -> 4B -0.56489
1B -> 5B -0.42244
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 18.5203 eV 66.95 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.21967
1A -> 6A -0.66682
1B -> 2B 0.21967
1B -> 6B 0.66682
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.7993 eV 62.62 nm f=0.6939 <S**2>=0.000
1A -> 4A 0.26513
1A -> 5A 0.65548
1B -> 4B 0.65705
1B -> 5B -0.26121
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.7993 eV 62.62 nm f=0.6939 <S**2>=0.000
1A -> 4A 0.65548
1A -> 5A -0.26513
1B -> 4B 0.26121
1B -> 5B 0.65705
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 21.8693 eV 56.69 nm f=0.3085 <S**2>=0.000
1A -> 6A -0.70609
1B -> 6B -0.70609
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 16:59:10 2021, MaxMem= 33554432 cpu: 5.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 6 1.511781
Leave Link 108 at Wed Jan 20 16:59:10 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 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
Leave Link 202 at Wed Jan 20 16:59:10 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 0.6614715107 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 16:59:10 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= 4.57D-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.
Leave Link 302 at Wed Jan 20 16:59:10 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 16:59:10 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 16:59:10 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
Leave Link 401 at Wed Jan 20 16:59:11 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 R1 and R2 ints in memory in canonical form, NReq=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.16777559497324
DIIS: error= 6.41D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16777559497324 IErMin= 1 ErrMin= 6.41D-03
ErrMax= 6.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-03 BMatP= 1.87D-03
IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.622 Goal= None Shift= 0.000
Gap= 2.622 Goal= None Shift= 0.000
GapD= 2.622 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.23D-04 MaxDP=2.03D-03 OVMax= 1.27D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16813725653878 Delta-E= -0.000361661566 Rises=F Damp=F
DIIS: error= 5.04D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16813725653878 IErMin= 2 ErrMin= 5.04D-04
ErrMax= 5.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-06 BMatP= 1.87D-03
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.04D-03
Coeff-Com: 0.683D-02 0.993D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.680D-02 0.993D+00
Gap= 0.559 Goal= None Shift= 0.000
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=7.53D-06 MaxDP=1.59D-04 DE=-3.62D-04 OVMax= 6.88D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.16813772292141 Delta-E= -0.000000466383 Rises=F Damp=F
DIIS: error= 3.32D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16813772292141 IErMin= 1 ErrMin= 3.32D-05
ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-08 BMatP= 2.98D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.559 Goal= None Shift= 0.000
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=7.53D-06 MaxDP=1.59D-04 DE=-4.66D-07 OVMax= 5.52D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.16813773100694 Delta-E= -0.000000008086 Rises=F Damp=F
DIIS: error= 3.34D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16813773100694 IErMin= 2 ErrMin= 3.34D-06
ErrMax= 3.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 2.98D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.686D-01 0.107D+01
Coeff: -0.686D-01 0.107D+01
Gap= 0.559 Goal= None Shift= 0.000
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=1.46D-07 MaxDP=2.08D-06 DE=-8.09D-09 OVMax= 6.58D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16813773111878 Delta-E= -0.000000000112 Rises=F Damp=F
DIIS: error= 2.31D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16813773111878 IErMin= 3 ErrMin= 2.31D-07
ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 2.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.319D-02-0.330D-01 0.104D+01
Coeff: -0.319D-02-0.330D-01 0.104D+01
Gap= 0.559 Goal= None Shift= 0.000
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=1.54D-08 MaxDP=1.82D-07 DE=-1.12D-10 OVMax= 6.24D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.16813773111956 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 9.95D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.16813773111956 IErMin= 4 ErrMin= 9.95D-09
ErrMax= 9.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-15 BMatP= 1.64D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.618D-03-0.267D-02-0.772D-01 0.108D+01
Coeff: 0.618D-03-0.267D-02-0.772D-01 0.108D+01
Gap= 0.559 Goal= None Shift= 0.000
Gap= 0.559 Goal= None Shift= 0.000
RMSDP=1.15D-09 MaxDP=1.32D-08 DE=-7.87D-13 OVMax= 3.57D-08
SCF Done: E(UBHandHLYP) = -1.16813773112 A.U. after 6 cycles
NFock= 6 Conv=0.12D-08 -V/T= 2.0784
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.083211082751D+00 PE=-3.513750118670D+00 EE= 6.009297940618D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 16:59:12 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.81809454D+02
**** Warning!!: The largest beta MO coefficient is 0.81809454D+02
Leave Link 801 at Wed Jan 20 16:59:12 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 9.511144363781751
Root 2 : 12.538861776981900
Root 3 : 13.102166961968570
Root 4 : 15.131874678072350
Root 5 : 16.563649873446530
Root 6 : 16.563649873450280
Root 7 : 18.138035930136760
Root 8 : 19.458270207113230
Root 9 : 19.458270207119880
Root 10 : 21.836296454816140
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 0.005196509140133
Root 2 not converged, maximum delta is 0.010784969243062
Root 3 not converged, maximum delta is 0.006022140101740
Root 4 not converged, maximum delta is 0.004644912642266
Root 5 not converged, maximum delta is 0.001344994388099
Root 6 not converged, maximum delta is 0.001344994388090
Root 7 not converged, maximum delta is 0.037342636017343
Root 8 not converged, maximum delta is 0.002254210479269
Root 9 not converged, maximum delta is 0.002254210479271
Root 10 not converged, maximum delta is 0.074259776378077
Excitation Energies [eV] at current iteration:
Root 1 : 9.506998775266984 Change is -0.004145588514767
Root 2 : 12.513684818645630 Change is -0.025176958336274
Root 3 : 13.094730515455110 Change is -0.007436446513461
Root 4 : 15.121710589964370 Change is -0.010164088107977
Root 5 : 16.563155070513710 Change is -0.000494802932830
Root 6 : 16.563155070517440 Change is -0.000494802932836
Root 7 : 17.898756348747040 Change is -0.239279581389721
Root 8 : 19.457888800031570 Change is -0.000381407081668
Root 9 : 19.457888800038210 Change is -0.000381407081671
Root 10 : 21.218362501511460 Change is -0.617933953304677
Iteration 3 Dimension 30 NMult 20 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 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.003585323973339
Root 8 not converged, maximum delta is 0.002300385529250
Root 9 not converged, maximum delta is 0.002300385529252
Root 10 not converged, maximum delta is 0.003042325594053
Excitation Energies [eV] at current iteration:
Root 1 : 9.506990456628079 Change is -0.000008318638905
Root 2 : 12.513663102652030 Change is -0.000021715993597
Root 3 : 13.094663304351510 Change is -0.000067211103603
Root 4 : 15.121671819682650 Change is -0.000038770281725
Root 5 : 16.563151504166410 Change is -0.000003566347296
Root 6 : 16.563151504170160 Change is -0.000003566347287
Root 7 : 17.896933250474960 Change is -0.001823098272084
Root 8 : 19.457888117031690 Change is -0.000000682999873
Root 9 : 19.457888117038370 Change is -0.000000682999840
Root 10 : 21.217416425123410 Change is -0.000946076388045
Iteration 4 Dimension 32 NMult 30 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 0.003031939550454
Root 6 not converged, maximum delta is 0.003031939550458
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002474019683233
Root 9 not converged, maximum delta is 0.002474019683235
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 9.506990456263948 Change is -0.000000000364131
Root 2 : 12.513663031180440 Change is -0.000000071471588
Root 3 : 13.094663304351490 Change is -0.000000000000017
Root 4 : 15.121671819682650 Change is 0.000000000000000
Root 5 : 16.563151504166410 Change is 0.000000000000003
Root 6 : 16.563151504170140 Change is -0.000000000000012
Root 7 : 17.896927663220520 Change is -0.000005587254435
Root 8 : 19.457888117031700 Change is 0.000000000000012
Root 9 : 19.457888117038390 Change is 0.000000000000021
Root 10 : 21.217410691612530 Change is -0.000005733510883
Convergence on energies, max DE= 5.73D-06.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 3 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 1.2824 1.6444 0.5041
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 1.1693 0.3387 0.0000 1.4820 0.7065
9 -0.3387 1.1693 0.0000 1.4820 0.7065
10 0.0000 0.0000 0.7553 0.5705 0.2966
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 -0.4855 0.2357 0.3417
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 -0.6844 -0.1983 0.0000 0.5077 0.4734
9 0.1983 -0.6844 0.0000 0.5077 0.4734
10 0.0000 0.0000 -0.4466 0.1994 0.1705
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 0.1499 -0.5173 0.0000
9 0.5173 0.1499 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 -0.7339 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.6965 -0.6965 -0.6079 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 -0.5173 -0.1499
9 0.0000 0.0000 0.0000 0.0000 0.1499 -0.5173
10 0.0000 0.0000 -0.6751 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 -123.9280 123.9280 0.0000 0.0000
9 123.9280 -123.9280 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 -0.6226 0.6226 0.4150
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 -0.8003 -0.0672 0.0000 0.8675 0.5783
9 -0.0672 -0.8003 0.0000 0.8675 0.5783
10 0.0000 0.0000 -0.3373 0.3373 0.2249
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 9.5070 eV 130.41 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67066
1A -> 6A 0.21903
1B -> 2B 0.67066
1B -> 6B -0.21903
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.818762245293
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 12.5137 eV 99.08 nm f=0.5041 <S**2>=0.000
1A -> 2A 0.70529
1B -> 2B 0.70529
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 13.0947 eV 94.68 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70304
1B -> 3B 0.70304
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 15.1217 eV 81.99 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70668
1B -> 3B 0.70668
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.5632 eV 74.86 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.40097
1A -> 5A -0.58044
1B -> 4B 0.62848
1B -> 5B -0.32049
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.5632 eV 74.86 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.58044
1A -> 5A 0.40097
1B -> 4B -0.32049
1B -> 5B -0.62848
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 17.8969 eV 69.28 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.22328
1A -> 6A -0.66583
1B -> 2B 0.22328
1B -> 6B 0.66583
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.4579 eV 63.72 nm f=0.7065 <S**2>=0.000
1A -> 4A -0.10880
1A -> 5A 0.69865
1B -> 4B 0.70691
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.4579 eV 63.72 nm f=0.7065 <S**2>=0.000
1A -> 4A 0.69865
1A -> 5A 0.10880
1B -> 5B 0.70691
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 21.2174 eV 58.44 nm f=0.2966 <S**2>=0.000
1A -> 6A -0.70549
1B -> 6B -0.70549
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 16:59:18 2021, MaxMem= 33554432 cpu: 5.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 7 1.606267
Leave Link 108 at Wed Jan 20 16:59:18 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 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
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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 0.6225614219 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.16314346406893
DIIS: error= 5.85D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16314346406893 IErMin= 1 ErrMin= 5.85D-03
ErrMax= 5.85D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.53D-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= 2.463 Goal= None Shift= 0.000
Gap= 2.463 Goal= None Shift= 0.000
GapD= 2.463 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.18D-04 MaxDP=1.86D-03 OVMax= 1.20D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.16345709764755 Delta-E= -0.000313633579 Rises=F Damp=F
DIIS: error= 4.43D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16345709764755 IErMin= 2 ErrMin= 4.43D-04
ErrMax= 4.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-06 BMatP= 1.53D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.43D-03
Coeff-Com: 0.526D-02 0.995D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.524D-02 0.995D+00
Gap= 0.540 Goal= None Shift= 0.000
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=6.90D-06 MaxDP=1.51D-04 DE=-3.14D-04 OVMax= 6.06D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.16345772132306 Delta-E= -0.000000623676 Rises=F Damp=F
DIIS: error= 2.81D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.16345772132306 IErMin= 1 ErrMin= 2.81D-05
ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-08 BMatP= 2.33D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.540 Goal= None Shift= 0.000
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=6.90D-06 MaxDP=1.51D-04 DE=-6.24D-07 OVMax= 5.13D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.16345772820149 Delta-E= -0.000000006878 Rises=F Damp=F
DIIS: error= 3.00D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.16345772820149 IErMin= 2 ErrMin= 3.00D-06
ErrMax= 3.00D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 2.33D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.825D-01 0.108D+01
Coeff: -0.825D-01 0.108D+01
Gap= 0.540 Goal= None Shift= 0.000
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=1.50D-07 MaxDP=2.20D-06 DE=-6.88D-09 OVMax= 6.54D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.16345772830497 Delta-E= -0.000000000103 Rises=F Damp=F
DIIS: error= 1.73D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.16345772830497 IErMin= 3 ErrMin= 1.73D-07
ErrMax= 1.73D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-12 BMatP= 2.56D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.180D-02-0.363D-01 0.104D+01
Coeff: -0.180D-02-0.363D-01 0.104D+01
Gap= 0.540 Goal= None Shift= 0.000
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=1.39D-08 MaxDP=1.52D-07 DE=-1.03D-10 OVMax= 5.33D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.16345772830552 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 7.95D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.16345772830552 IErMin= 4 ErrMin= 7.95D-09
ErrMax= 7.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-15 BMatP= 1.11D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.579D-03-0.311D-02-0.685D-01 0.107D+01
Coeff: 0.579D-03-0.311D-02-0.685D-01 0.107D+01
Gap= 0.540 Goal= None Shift= 0.000
Gap= 0.540 Goal= None Shift= 0.000
RMSDP=1.03D-09 MaxDP=1.27D-08 DE=-5.50D-13 OVMax= 3.02D-08
SCF Done: E(UBHandHLYP) = -1.16345772831 A.U. after 6 cycles
NFock= 6 Conv=0.10D-08 -V/T= 2.1168
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.041781442497D+00 PE=-3.412623987371D+00 EE= 5.848233946980D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.68703114D+02
**** Warning!!: The largest beta MO coefficient is 0.68703114D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 8.830798925952180
Root 2 : 12.145809754624750
Root 3 : 12.884152816512500
Root 4 : 14.909115000710350
Root 5 : 16.247683768425540
Root 6 : 16.247683768431950
Root 7 : 17.477221714778190
Root 8 : 19.140336048125560
Root 9 : 19.140336048137470
Root 10 : 20.976318322803880
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 0.005779586385257
Root 2 not converged, maximum delta is 0.006437859614945
Root 3 not converged, maximum delta is 0.005938027869209
Root 4 not converged, maximum delta is 0.004652475412062
Root 5 not converged, maximum delta is 0.001568485228938
Root 6 not converged, maximum delta is 0.001568485228810
Root 7 not converged, maximum delta is 0.026237334580046
Root 8 not converged, maximum delta is 0.001340582764721
Root 9 not converged, maximum delta is 0.001340582764658
Root 10 not converged, maximum delta is 0.053332677204953
Excitation Energies [eV] at current iteration:
Root 1 : 8.826629696572692 Change is -0.004169229379490
Root 2 : 12.130991007927970 Change is -0.014818746696777
Root 3 : 12.878241067774420 Change is -0.005911748738082
Root 4 : 14.902375452573350 Change is -0.006739548137000
Root 5 : 16.247162042422780 Change is -0.000521726002762
Root 6 : 16.247162042429230 Change is -0.000521726002726
Root 7 : 17.327271849578940 Change is -0.149949865199249
Root 8 : 19.139653580342120 Change is -0.000682467783441
Root 9 : 19.139653580354030 Change is -0.000682467783450
Root 10 : 20.598995332840410 Change is -0.377322989963468
Iteration 3 Dimension 30 NMult 20 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 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.002926537242369
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.002969871221857
Excitation Energies [eV] at current iteration:
Root 1 : 8.826622302268232 Change is -0.000007394304459
Root 2 : 12.130975888554610 Change is -0.000015119373366
Root 3 : 12.878185883555420 Change is -0.000055184219005
Root 4 : 14.902348955605730 Change is -0.000026496967613
Root 5 : 16.247158332820590 Change is -0.000003709602187
Root 6 : 16.247158332827030 Change is -0.000003709602199
Root 7 : 17.326365905761630 Change is -0.000905943817310
Root 8 : 19.139652547373360 Change is -0.000001032968757
Root 9 : 19.139652547385210 Change is -0.000001032968811
Root 10 : 20.598342092773810 Change is -0.000653240066608
Iteration 4 Dimension 32 NMult 30 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 0.002514556705129
Root 6 not converged, maximum delta is 0.002514556705130
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 8.826622301956110 Change is -0.000000000312122
Root 2 : 12.130975838177850 Change is -0.000000050376754
Root 3 : 12.878185883555380 Change is -0.000000000000033
Root 4 : 14.902348955605730 Change is -0.000000000000009
Root 5 : 16.247158332820580 Change is -0.000000000000009
Root 6 : 16.247158332827020 Change is -0.000000000000006
Root 7 : 17.326362670931430 Change is -0.000003234830199
Root 8 : 19.139652547373360 Change is 0.000000000000000
Root 9 : 19.139652547385260 Change is 0.000000000000051
Root 10 : 20.598337330566480 Change is -0.000004762207328
Convergence on energies, max DE= 4.76D-06.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 1.3445 1.8076 0.5372
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 1.1511 0.4544 0.0000 1.5315 0.7181
9 -0.4544 1.1511 0.0000 1.5315 0.7181
10 0.0000 0.0000 0.7491 0.5612 0.2832
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 -0.4858 0.2360 0.3529
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 -0.6588 -0.2601 0.0000 0.5017 0.4755
9 0.2601 -0.6588 0.0000 0.5017 0.4755
10 0.0000 0.0000 -0.4180 0.1747 0.1539
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 0.2089 -0.5291 0.0000
9 0.5291 0.2089 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 -0.7803 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7103 -0.7103 -0.6172 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 -0.5291 -0.2089
9 0.0000 0.0000 0.0000 0.0000 0.2089 -0.5291
10 0.0000 0.0000 -0.6714 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 -170.0288 170.0288 0.0000 0.0000
9 170.0288 -170.0288 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 -0.6531 0.6531 0.4354
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 -0.7584 -0.1182 0.0000 0.8765 0.5844
9 -0.1182 -0.7584 0.0000 0.8765 0.5844
10 0.0000 0.0000 -0.3131 0.3131 0.2088
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 8.8266 eV 140.47 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67015
1A -> 6A 0.22045
1B -> 2B 0.67015
1B -> 6B -0.22045
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.839085313172
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 12.1310 eV 102.20 nm f=0.5372 <S**2>=0.000
1A -> 2A 0.70447
1B -> 2B 0.70447
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.8782 eV 96.27 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70321
1B -> 3B 0.70321
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.9023 eV 83.20 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70668
1B -> 3B 0.70668
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 16.2472 eV 76.31 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.64399
1A -> 5A -0.28827
1B -> 4B -0.34798
1B -> 5B 0.61378
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 16.2472 eV 76.31 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.28827
1A -> 5A 0.64399
1B -> 4B -0.61378
1B -> 5B -0.34798
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 17.3264 eV 71.56 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.22472
1A -> 6A -0.66558
1B -> 2B 0.22472
1B -> 6B 0.66558
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 19.1397 eV 64.78 nm f=0.7181 <S**2>=0.000
1A -> 4A 0.56553
1A -> 5A 0.42441
1B -> 4B -0.20412
1B -> 5B 0.67697
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 19.1397 eV 64.78 nm f=0.7181 <S**2>=0.000
1A -> 4A -0.42441
1A -> 5A 0.56553
1B -> 4B 0.67697
1B -> 5B 0.20412
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 20.5983 eV 60.19 nm f=0.2832 <S**2>=0.000
1A -> 6A -0.70471
1B -> 6B -0.70471
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 8 1.700754
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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 0.900000( 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 16:59:26 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 16:59:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 R1 and R2 ints in memory in canonical form, NReq=8160802.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.15682103800183
DIIS: error= 5.37D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15682103800183 IErMin= 1 ErrMin= 5.37D-03
ErrMax= 5.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 1.25D-03
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.37D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.328 Goal= None Shift= 0.000
Gap= 2.328 Goal= None Shift= 0.000
GapD= 2.328 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.14D-04 MaxDP=1.66D-03 OVMax= 1.13D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.15709318619852 Delta-E= -0.000272148197 Rises=F Damp=F
DIIS: error= 3.90D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15709318619852 IErMin= 2 ErrMin= 3.90D-04
ErrMax= 3.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-06 BMatP= 1.25D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.90D-03
Coeff-Com: 0.355D-02 0.996D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.354D-02 0.996D+00
Gap= 0.521 Goal= None Shift= 0.000
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=6.41D-06 MaxDP=1.45D-04 DE=-2.72D-04 OVMax= 5.35D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.15709366994644 Delta-E= -0.000000483748 Rises=F Damp=F
DIIS: error= 2.40D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.15709366994644 IErMin= 1 ErrMin= 2.40D-05
ErrMax= 2.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-08 BMatP= 1.86D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.521 Goal= None Shift= 0.000
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=6.41D-06 MaxDP=1.45D-04 DE=-4.84D-07 OVMax= 4.84D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.15709367595193 Delta-E= -0.000000006005 Rises=F Damp=F
DIIS: error= 2.73D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.15709367595193 IErMin= 2 ErrMin= 2.73D-06
ErrMax= 2.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 1.86D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.949D-01 0.109D+01
Coeff: -0.949D-01 0.109D+01
Gap= 0.521 Goal= None Shift= 0.000
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=1.54D-07 MaxDP=2.34D-06 DE=-6.01D-09 OVMax= 6.53D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.15709367604852 Delta-E= -0.000000000097 Rises=F Damp=F
DIIS: error= 1.28D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.15709367604852 IErMin= 3 ErrMin= 1.28D-07
ErrMax= 1.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-13 BMatP= 2.25D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.234D-03-0.418D-01 0.104D+01
Coeff: -0.234D-03-0.418D-01 0.104D+01
Gap= 0.521 Goal= None Shift= 0.000
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=1.27D-08 MaxDP=1.43D-07 DE=-9.66D-11 OVMax= 4.54D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.15709367604891 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 6.46D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.15709367604891 IErMin= 4 ErrMin= 6.46D-09
ErrMax= 6.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-15 BMatP= 7.55D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.541D-03-0.333D-02-0.602D-01 0.106D+01
Coeff: 0.541D-03-0.333D-02-0.602D-01 0.106D+01
Gap= 0.521 Goal= None Shift= 0.000
Gap= 0.521 Goal= None Shift= 0.000
RMSDP=9.21D-10 MaxDP=1.19D-08 DE=-3.89D-13 OVMax= 2.50D-08
SCF Done: E(UBHandHLYP) = -1.15709367605 A.U. after 6 cycles
NFock= 6 Conv=0.92D-09 -V/T= 2.1517
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.004703890907D+00 PE=-3.319355927904D+00 EE= 5.695836847371D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.53790010D+02
**** Warning!!: The largest beta MO coefficient is 0.53790010D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 8.167255031668761
Root 2 : 11.774858582230130
Root 3 : 12.684418855620190
Root 4 : 14.703120550000560
Root 5 : 15.958124797055920
Root 6 : 15.958124797061680
Root 7 : 16.896352989409000
Root 8 : 18.843491355620560
Root 9 : 18.843491355633790
Root 10 : 20.234033853624950
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 0.006018759636917
Root 2 not converged, maximum delta is 0.004190501923166
Root 3 not converged, maximum delta is 0.005812432521823
Root 4 not converged, maximum delta is 0.004539397189747
Root 5 not converged, maximum delta is 0.001483375060509
Root 6 not converged, maximum delta is 0.001483375060351
Root 7 not converged, maximum delta is 0.017803007001201
Root 8 not converged, maximum delta is 0.001600114694838
Root 9 not converged, maximum delta is 0.001600114694774
Root 10 not converged, maximum delta is 0.036873452833156
Excitation Energies [eV] at current iteration:
Root 1 : 8.163619641485024 Change is -0.003635390183736
Root 2 : 11.766420042464250 Change is -0.008438539765884
Root 3 : 12.679671138664970 Change is -0.004747716955223
Root 4 : 14.698566695501340 Change is -0.004553854499222
Root 5 : 15.957325232201830 Change is -0.000799564854092
Root 6 : 15.957325232207610 Change is -0.000799564854077
Root 7 : 16.804757235609010 Change is -0.091595753799982
Root 8 : 18.842637834607430 Change is -0.000853521013121
Root 9 : 18.842637834620690 Change is -0.000853521013109
Root 10 : 20.011565742561030 Change is -0.222468111063918
Iteration 3 Dimension 30 NMult 20 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 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.002206523461840
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.002653349955277
Excitation Energies [eV] at current iteration:
Root 1 : 8.163617667042207 Change is -0.000001974442817
Root 2 : 11.766410560367050 Change is -0.000009482097198
Root 3 : 12.679626631737150 Change is -0.000044506927817
Root 4 : 14.698548460426190 Change is -0.000018235075141
Root 5 : 15.957321073617800 Change is -0.000004158584031
Root 6 : 15.957321073623540 Change is -0.000004158584064
Root 7 : 16.804355257187760 Change is -0.000401978421255
Root 8 : 18.842636510667790 Change is -0.000001323939645
Root 9 : 18.842636510681050 Change is -0.000001323939633
Root 10 : 20.011126280944890 Change is -0.000439461616138
Iteration 4 Dimension 32 NMult 30 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
DSYEVD-2 returned Info= 65 IAlg= 4 N= 32 NDim= 32 NE2= 756440 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 0.002345290776839
Root 6 not converged, maximum delta is 0.002345290776842
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002112436323326
Root 9 not converged, maximum delta is 0.002112436323328
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 8.163617666933822 Change is -0.000000000108384
Root 2 : 11.766410533271930 Change is -0.000000027095122
Root 3 : 12.679626631737170 Change is 0.000000000000017
Root 4 : 14.698548460426180 Change is -0.000000000000015
Root 5 : 15.957321073617780 Change is -0.000000000000018
Root 6 : 15.957321073623530 Change is -0.000000000000009
Root 7 : 16.804353440356030 Change is -0.000001816831730
Root 8 : 18.842636510667830 Change is 0.000000000000039
Root 9 : 18.842636510681100 Change is 0.000000000000048
Root 10 : 20.011122996115880 Change is -0.000003284829009
Convergence on energies, max DE= 3.28D-06.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.89D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 1.4072 1.9802 0.5708
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 1.2520 -0.1066 0.0000 1.5789 0.7289
9 0.1066 1.2520 0.0000 1.5789 0.7289
10 0.0000 0.0000 0.7403 0.5481 0.2687
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 -0.4850 0.2352 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 -0.7014 0.0597 0.0000 0.4955 0.4770
9 -0.0597 -0.7014 0.0000 0.4955 0.4770
10 0.0000 0.0000 -0.3888 0.1512 0.1370
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 -0.0508 -0.5964 0.0000
9 0.5964 -0.0508 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 -0.8249 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7238 -0.7238 -0.6255 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 -0.5964 0.0508
9 0.0000 0.0000 0.0000 0.0000 -0.0508 -0.5964
10 0.0000 0.0000 -0.6612 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 44.9562 -44.9562 0.0000 0.0000
9 -44.9562 44.9562 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 -0.6825 0.6825 0.4550
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 -0.8781 -0.0064 0.0000 0.8845 0.5897
9 -0.0064 -0.8781 0.0000 0.8845 0.5897
10 0.0000 0.0000 -0.2878 0.2878 0.1919
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 8.1636 eV 151.87 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67034
1A -> 4A 0.21983
1B -> 2B 0.67034
1B -> 4B -0.21983
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.857086233988
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 11.7664 eV 105.37 nm f=0.5708 <S**2>=0.000
1A -> 2A 0.70348
1B -> 2B 0.70348
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.6796 eV 97.78 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70337
1B -> 3B 0.70337
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.6985 eV 84.35 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70668
1B -> 3B 0.70668
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.9573 eV 77.70 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.70562
1B -> 5B -0.30529
1B -> 6B 0.63620
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.9573 eV 77.70 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70562
1B -> 5B -0.63620
1B -> 6B -0.30529
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 16.8044 eV 73.78 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.22406
1A -> 4A -0.66604
1B -> 2B 0.22406
1B -> 4B 0.66604
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.8426 eV 65.80 nm f=0.7289 <S**2>=0.000
1A -> 5A 0.70685
1B -> 5B -0.31582
1B -> 6B 0.63263
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.8426 eV 65.80 nm f=0.7289 <S**2>=0.000
1A -> 6A 0.70685
1B -> 5B 0.63263
1B -> 6B 0.31582
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 20.0111 eV 61.96 nm f=0.2687 <S**2>=0.000
1A -> 4A -0.70375
1B -> 4B -0.70375
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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 16:59:35 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 16:59:35 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 R1 and R2 ints in memory in canonical form, NReq=8160774.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.14929161572952
DIIS: error= 4.97D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14929161572952 IErMin= 1 ErrMin= 4.97D-03
ErrMax= 4.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 1.04D-03
IDIUse=3 WtCom= 9.50D-01 WtEn= 4.97D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.209 Goal= None Shift= 0.000
Gap= 2.209 Goal= None Shift= 0.000
GapD= 2.209 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.10D-04 MaxDP=1.46D-03 OVMax= 1.07D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.14952808412575 Delta-E= -0.000236468396 Rises=F Damp=F
DIIS: error= 3.43D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14952808412575 IErMin= 2 ErrMin= 3.43D-04
ErrMax= 3.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-06 BMatP= 1.04D-03
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.43D-03
Coeff-Com: 0.157D-02 0.998D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.157D-02 0.998D+00
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=6.10D-06 MaxDP=1.42D-04 DE=-2.36D-04 OVMax= 4.75D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.14952870149635 Delta-E= -0.000000617371 Rises=F Damp=F
DIIS: error= 2.05D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14952870149635 IErMin= 1 ErrMin= 2.05D-05
ErrMax= 2.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 1.50D-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=6.10D-06 MaxDP=1.42D-04 DE=-6.17D-07 OVMax= 4.61D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.14952870680316 Delta-E= -0.000000005307 Rises=F Damp=F
DIIS: error= 2.50D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14952870680316 IErMin= 2 ErrMin= 2.50D-06
ErrMax= 2.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-10 BMatP= 1.50D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.106D+00 0.111D+01
Coeff: -0.106D+00 0.111D+01
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=1.59D-07 MaxDP=2.48D-06 DE=-5.31D-09 OVMax= 6.52D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.14952870689351 Delta-E= -0.000000000090 Rises=F Damp=F
DIIS: error= 9.16D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.14952870689351 IErMin= 3 ErrMin= 9.16D-08
ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-13 BMatP= 1.98D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.161D-02-0.500D-01 0.105D+01
Coeff: 0.161D-02-0.500D-01 0.105D+01
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=1.17D-08 MaxDP=1.41D-07 DE=-9.04D-11 OVMax= 3.82D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.14952870689378 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.13D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.14952870689378 IErMin= 4 ErrMin= 5.13D-09
ErrMax= 5.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-15 BMatP= 5.19D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.495D-03-0.338D-02-0.506D-01 0.105D+01
Coeff: 0.495D-03-0.338D-02-0.506D-01 0.105D+01
Gap= 0.503 Goal= None Shift= 0.000
Gap= 0.503 Goal= None Shift= 0.000
RMSDP=7.92D-10 MaxDP=1.05D-08 DE=-2.67D-13 OVMax= 2.00D-08
SCF Done: E(UBHandHLYP) = -1.14952870689 A.U. after 6 cycles
NFock= 6 Conv=0.79D-09 -V/T= 2.1833
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.714940753042D-01 PE=-3.233198439829D+00 EE= 5.551470170101D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.41570939D+02
**** Warning!!: The largest beta MO coefficient is 0.41570939D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 7.524614970948802
Root 2 : 11.424410182526610
Root 3 : 12.501328395448780
Root 4 : 14.512545948637080
Root 5 : 15.692351751913490
Root 6 : 15.692351751920800
Root 7 : 16.383884467045620
Root 8 : 18.565968087823560
Root 9 : 18.565968087835850
Root 10 : 19.588886247818370
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 0.005866281145506
Root 2 not converged, maximum delta is 0.003109400412682
Root 3 not converged, maximum delta is 0.005660550216471
Root 4 not converged, maximum delta is 0.004305426689187
Root 5 not converged, maximum delta is 0.001435374204141
Root 6 not converged, maximum delta is 0.001435374203894
Root 7 not converged, maximum delta is 0.012212174940307
Root 8 not converged, maximum delta is 0.002637934923849
Root 9 not converged, maximum delta is 0.002637934923854
Root 10 not converged, maximum delta is 0.025254279426341
Excitation Energies [eV] at current iteration:
Root 1 : 7.520982926750351 Change is -0.003632044198451
Root 2 : 11.419043138627500 Change is -0.005367043899113
Root 3 : 12.497707705215500 Change is -0.003620690233277
Root 4 : 14.509305507911890 Change is -0.003240440725192
Root 5 : 15.691572294574630 Change is -0.000779457338860
Root 6 : 15.691572294581950 Change is -0.000779457338848
Root 7 : 16.327568997261460 Change is -0.056315469784160
Root 8 : 18.565058983606360 Change is -0.000909104217205
Root 9 : 18.565058983618640 Change is -0.000909104217214
Root 10 : 19.456779678449970 Change is -0.132106569368391
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= 806870 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 0.001568955766831
Root 6 not converged, maximum delta is 0.001568955766826
Root 7 not converged, maximum delta is 0.001702458504331
Root 8 not converged, maximum delta is 0.001465309253523
Root 9 not converged, maximum delta is 0.001465309253527
Root 10 not converged, maximum delta is 0.002203525165833
Excitation Energies [eV] at current iteration:
Root 1 : 7.520980564418466 Change is -0.000002362331885
Root 2 : 11.419036755357580 Change is -0.000006383269920
Root 3 : 12.497675525611630 Change is -0.000032179603871
Root 4 : 14.509292326403840 Change is -0.000013181508050
Root 5 : 15.691568222656580 Change is -0.000004071918050
Root 6 : 15.691568222663900 Change is -0.000004071918053
Root 7 : 16.327356414497200 Change is -0.000212582764261
Root 8 : 18.565057971829300 Change is -0.000001011777059
Root 9 : 18.565057971841530 Change is -0.000001011777111
Root 10 : 19.456498064575360 Change is -0.000281613874617
Iteration 4 Dimension 34 NMult 30 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 0.002520138859561
Root 6 not converged, maximum delta is 0.002520138859562
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 7.520980564271380 Change is -0.000000000147087
Root 2 : 11.419036740607200 Change is -0.000000014750377
Root 3 : 12.497675525611620 Change is -0.000000000000006
Root 4 : 14.509292326403800 Change is -0.000000000000039
Root 5 : 15.691568220245260 Change is -0.000000002411313
Root 6 : 15.691568220252560 Change is -0.000000002411340
Root 7 : 16.327355428325270 Change is -0.000000986171934
Root 8 : 18.565057971801490 Change is -0.000000000027803
Root 9 : 18.565057971813700 Change is -0.000000000027821
Root 10 : 19.456496029539590 Change is -0.000002035035763
Convergence on energies, max DE= 2.04D-06.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 1.4703 2.1618 0.6048
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 1.2359 0.3109 0.0000 1.6241 0.7387
9 -0.3109 1.2359 0.0000 1.6241 0.7387
10 0.0000 0.0000 0.7291 0.5316 0.2534
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 -0.4832 0.2334 0.3709
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 -0.6783 -0.1706 0.0000 0.4892 0.4781
9 0.1706 -0.6783 0.0000 0.4892 0.4781
10 0.0000 0.0000 -0.3593 0.1291 0.1203
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 0.1531 -0.6089 0.0000
9 0.6089 0.1531 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 -0.8674 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7370 -0.7370 -0.6329 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 -0.6089 -0.1531
9 0.0000 0.0000 0.0000 0.0000 0.1531 -0.6089
10 0.0000 0.0000 -0.6450 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 -133.8482 133.8482 0.0000 0.0000
9 133.8482 -133.8482 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 -0.7104 0.7104 0.4736
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 -0.8384 -0.0530 0.0000 0.8914 0.5943
9 -0.0530 -0.8384 0.0000 0.8914 0.5943
10 0.0000 0.0000 -0.2619 0.2619 0.1746
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 7.5210 eV 164.85 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67116
1A -> 4A 0.21734
1B -> 2B 0.67116
1B -> 4B -0.21734
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.873137744831
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 11.4190 eV 108.58 nm f=0.6048 <S**2>=0.000
1A -> 2A 0.70232
1B -> 2B 0.70232
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.4977 eV 99.21 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70352
1B -> 3B 0.70352
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.5093 eV 85.45 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70668
1B -> 3B 0.70668
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.6916 eV 79.01 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.69195
1A -> 6A 0.13881
1B -> 5B 0.68631
1B -> 6B 0.16443
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.6916 eV 79.01 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.13881
1A -> 6A 0.69195
1B -> 5B 0.16443
1B -> 6B -0.68631
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 16.3274 eV 75.94 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.22151
1A -> 4A -0.66713
1B -> 2B 0.22151
1B -> 4B 0.66713
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.5651 eV 66.78 nm f=0.7387 <S**2>=0.000
1A -> 5A 0.70515
1B -> 5B 0.66196
1B -> 6B 0.24854
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.5651 eV 66.78 nm f=0.7387 <S**2>=0.000
1A -> 6A 0.70515
1B -> 5B -0.24854
1B -> 6B 0.66196
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 19.4565 eV 63.72 nm f=0.2534 <S**2>=0.000
1A -> 4A -0.70264
1B -> 4B -0.70264
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 10 1.889726
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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 1.000000( 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
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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 0.5291772086 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.71D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 16:59:44 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 16:59:45 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160774.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.14092051773236
DIIS: error= 4.62D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14092051773236 IErMin= 1 ErrMin= 4.62D-03
ErrMax= 4.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-04 BMatP= 8.63D-04
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.62D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.105 Goal= None Shift= 0.000
Gap= 2.105 Goal= None Shift= 0.000
GapD= 2.105 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.07D-04 MaxDP=1.49D-03 OVMax= 1.01D-02
Cycle 2 Pass 0 IDiag 1:
E= -1.14112636412131 Delta-E= -0.000205846389 Rises=F Damp=F
DIIS: error= 3.02D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14112636412131 IErMin= 2 ErrMin= 3.02D-04
ErrMax= 3.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-06 BMatP= 8.63D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.02D-03
Coeff-Com: -0.670D-03 0.100D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.668D-03 0.100D+01
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=5.98D-06 MaxDP=1.40D-04 DE=-2.06D-04 OVMax= 4.26D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.14112687891715 Delta-E= -0.000000514796 Rises=F Damp=F
DIIS: error= 1.77D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.14112687891715 IErMin= 1 ErrMin= 1.77D-05
ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-08 BMatP= 1.26D-08
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=5.98D-06 MaxDP=1.40D-04 DE=-5.15D-07 OVMax= 4.42D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.14112688369207 Delta-E= -0.000000004775 Rises=F Damp=F
DIIS: error= 2.30D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.14112688369207 IErMin= 2 ErrMin= 2.30D-06
ErrMax= 2.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 1.26D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.114D+00 0.111D+01
Coeff: -0.114D+00 0.111D+01
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=1.63D-07 MaxDP=2.62D-06 DE=-4.77D-09 OVMax= 6.48D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.14112688377663 Delta-E= -0.000000000085 Rises=F Damp=F
DIIS: error= 6.86D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.14112688377663 IErMin= 3 ErrMin= 6.86D-08
ErrMax= 6.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-13 BMatP= 1.76D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.374D-02-0.620D-01 0.106D+01
Coeff: 0.374D-02-0.620D-01 0.106D+01
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=1.09D-08 MaxDP=1.36D-07 DE=-8.46D-11 OVMax= 3.30D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.14112688377683 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.44D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.14112688377683 IErMin= 4 ErrMin= 4.44D-09
ErrMax= 4.44D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-15 BMatP= 3.84D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.433D-03-0.317D-02-0.402D-01 0.104D+01
Coeff: 0.433D-03-0.317D-02-0.402D-01 0.104D+01
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=6.60D-10 MaxDP=8.76D-09 DE=-1.94D-13 OVMax= 1.57D-08
SCF Done: E(UBHandHLYP) = -1.14112688378 A.U. after 6 cycles
NFock= 6 Conv=0.66D-09 -V/T= 2.2117
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.417342738110D-01 PE=-3.153493621944D+00 EE= 5.414552557660D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.33281503D+02
**** Warning!!: The largest beta MO coefficient is 0.33281503D+02
Leave Link 801 at Wed Jan 20 16:59:46 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 6.904716061847909
Root 2 : 11.091788282206070
Root 3 : 12.334296312676410
Root 4 : 14.336435853756810
Root 5 : 15.448946105542200
Root 6 : 15.448946105553830
Root 7 : 15.927371738975180
Root 8 : 18.306261836030320
Root 9 : 18.306261836048160
Root 10 : 19.015177158533060
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 0.005534267442254
Root 2 not converged, maximum delta is 0.002504507061713
Root 3 not converged, maximum delta is 0.005384253040529
Root 4 not converged, maximum delta is 0.003962854843740
Root 5 not converged, maximum delta is 0.001397823467192
Root 6 not converged, maximum delta is 0.001397823466967
Root 7 not converged, maximum delta is 0.009162477369421
Root 8 not converged, maximum delta is 0.001373438394721
Root 9 not converged, maximum delta is 0.001373438394745
Root 10 not converged, maximum delta is 0.017263458964804
Excitation Energies [eV] at current iteration:
Root 1 : 6.901252736840419 Change is -0.003463325007489
Root 2 : 11.088169688300200 Change is -0.003618593905862
Root 3 : 12.331199276852230 Change is -0.003097035824177
Root 4 : 14.333767603126140 Change is -0.002668250630664
Root 5 : 15.448099181511510 Change is -0.000846924030699
Root 6 : 15.448099181523140 Change is -0.000846924030689
Root 7 : 15.892105846742400 Change is -0.035265892232784
Root 8 : 18.305468677236670 Change is -0.000793158793645
Root 9 : 18.305468677254530 Change is -0.000793158793630
Root 10 : 18.935535806024780 Change is -0.079641352508277
Iteration 3 Dimension 30 NMult 20 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 0.001488498306824
Root 6 not converged, maximum delta is 0.001488498306821
Root 7 not converged, maximum delta is 0.001346735622566
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001802239598269
Excitation Energies [eV] at current iteration:
Root 1 : 6.901249522897184 Change is -0.000003213943235
Root 2 : 11.088165695982690 Change is -0.000003992317519
Root 3 : 12.331173871360130 Change is -0.000025405492101
Root 4 : 14.333757241816570 Change is -0.000010361309574
Root 5 : 15.448095363603900 Change is -0.000003817907601
Root 6 : 15.448095363615480 Change is -0.000003817907658
Root 7 : 15.891978417679900 Change is -0.000127429062497
Root 8 : 18.305467939533570 Change is -0.000000737703103
Root 9 : 18.305467939551390 Change is -0.000000737703137
Root 10 : 18.935358707452660 Change is -0.000177098572121
Iteration 4 Dimension 34 NMult 30 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 0.003595177496561
Root 6 not converged, maximum delta is 0.003595177496560
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.901249522819192 Change is -0.000000000077992
Root 2 : 11.088165688813520 Change is -0.000000007169168
Root 3 : 12.331173871360110 Change is -0.000000000000020
Root 4 : 14.333757241816560 Change is -0.000000000000003
Root 5 : 15.448095360588220 Change is -0.000000003015687
Root 6 : 15.448095360599820 Change is -0.000000003015660
Root 7 : 15.891977845517500 Change is -0.000000572162407
Root 8 : 18.305467939533520 Change is -0.000000000000051
Root 9 : 18.305467939551410 Change is 0.000000000000012
Root 10 : 18.935357598175140 Change is -0.000001109277523
Convergence on energies, max DE= 1.11D-06.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 3 X2= 1.000 Y2= 0.000 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= 4 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 1.5336 2.3520 0.6389
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 1.2613 -0.2763 0.0000 1.6672 0.7477
9 0.2763 1.2613 0.0000 1.6672 0.7477
10 0.0000 0.0000 0.7157 0.5122 0.2376
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 -0.4803 0.2306 0.3774
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 -0.6788 0.1487 0.0000 0.4829 0.4786
9 -0.1487 -0.6788 0.0000 0.4829 0.4786
10 0.0000 0.0000 -0.3298 0.1087 0.1042
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 -0.1405 -0.6414 0.0000
9 0.6414 -0.1405 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 -0.9076 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7499 -0.7499 -0.6394 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 -0.6414 0.1405
9 0.0000 0.0000 0.0000 0.0000 -0.1405 -0.6414
10 0.0000 0.0000 -0.6232 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
8 125.3324 -125.3324 0.0000 0.0000
9 -125.3324 125.3324 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 -0.7365 0.7365 0.4910
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 -0.8562 -0.0411 0.0000 0.8973 0.5982
9 -0.0411 -0.8562 0.0000 0.8973 0.5982
10 0.0000 0.0000 -0.2360 0.2360 0.1573
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 6.9012 eV 179.65 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67250
1A -> 4A 0.21326
1B -> 2B 0.67250
1B -> 4B -0.21326
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.887510619415
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 11.0882 eV 111.82 nm f=0.6389 <S**2>=0.000
1A -> 2A 0.70103
1B -> 2B 0.70103
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.3312 eV 100.55 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70366
1B -> 3B 0.70366
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.3338 eV 86.50 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70667
1B -> 3B 0.70667
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.4481 eV 80.26 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.69872
1B -> 5B 0.66418
1B -> 6B 0.23883
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.4481 eV 80.26 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.69872
1B -> 5B 0.23883
1B -> 6B -0.66418
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.8920 eV 78.02 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.21733
1A -> 4A -0.66873
1B -> 2B 0.21733
1B -> 4B 0.66873
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.3055 eV 67.73 nm f=0.7477 <S**2>=0.000
1A -> 5A 0.68990
1A -> 6A -0.15493
1B -> 5B 0.68219
1B -> 6B 0.18596
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.3055 eV 67.73 nm f=0.7477 <S**2>=0.000
1A -> 5A 0.15493
1A -> 6A 0.68990
1B -> 5B -0.18596
1B -> 6B 0.68219
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 18.9354 eV 65.48 nm f=0.2376 <S**2>=0.000
1A -> 4A -0.70139
1B -> 4B -0.70139
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 16:59:53 2021, MaxMem= 33554432 cpu: 5.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 11 1.984212
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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 1.050000( 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
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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 0.5039782939 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 16:59:53 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= 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 16:59:54 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 16:59:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160774.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.13198416954733
DIIS: error= 4.30D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13198416954733 IErMin= 1 ErrMin= 4.30D-03
ErrMax= 4.30D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-04 BMatP= 7.24D-04
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.30D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 2.011 Goal= None Shift= 0.000
Gap= 2.011 Goal= None Shift= 0.000
GapD= 2.011 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=1.03D-04 MaxDP=1.53D-03 OVMax= 9.54D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.13216374444670 Delta-E= -0.000179574899 Rises=F Damp=F
DIIS: error= 2.67D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.13216374444670 IErMin= 2 ErrMin= 2.67D-04
ErrMax= 2.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-06 BMatP= 7.24D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03
Coeff-Com: -0.308D-02 0.100D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.307D-02 0.100D+01
Gap= 0.466 Goal= None Shift= 0.000
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=5.97D-06 MaxDP=1.39D-04 DE=-1.80D-04 OVMax= 3.87D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.13216399958673 Delta-E= -0.000000255140 Rises=F Damp=F
DIIS: error= 1.53D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.13216399958673 IErMin= 1 ErrMin= 1.53D-05
ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 1.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.466 Goal= None Shift= 0.000
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=5.97D-06 MaxDP=1.39D-04 DE=-2.55D-07 OVMax= 4.25D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.13216400389242 Delta-E= -0.000000004306 Rises=F Damp=F
DIIS: error= 2.12D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.13216400389242 IErMin= 2 ErrMin= 2.12D-06
ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-10 BMatP= 1.07D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.121D+00 0.112D+01
Coeff: -0.121D+00 0.112D+01
Gap= 0.466 Goal= None Shift= 0.000
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=1.66D-07 MaxDP=2.76D-06 DE=-4.31D-09 OVMax= 6.40D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.13216400397086 Delta-E= -0.000000000078 Rises=F Damp=F
DIIS: error= 5.79D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.13216400397086 IErMin= 3 ErrMin= 5.79D-08
ErrMax= 5.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-13 BMatP= 1.56D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.571D-02-0.734D-01 0.107D+01
Coeff: 0.571D-02-0.734D-01 0.107D+01
Gap= 0.466 Goal= None Shift= 0.000
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=1.01D-08 MaxDP=1.31D-07 DE=-7.84D-11 OVMax= 2.87D-07
Cycle 6 Pass 1 IDiag 1:
E= -1.13216400397100 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.70D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -1.13216400397100 IErMin= 4 ErrMin= 3.70D-09
ErrMax= 3.70D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-16 BMatP= 2.92D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.374D-03-0.284D-02-0.326D-01 0.104D+01
Coeff: 0.374D-03-0.284D-02-0.326D-01 0.104D+01
Gap= 0.466 Goal= None Shift= 0.000
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=5.37D-10 MaxDP=7.50D-09 DE=-1.43D-13 OVMax= 1.22D-08
SCF Done: E(UBHandHLYP) = -1.13216400397 A.U. after 6 cycles
NFock= 6 Conv=0.54D-09 -V/T= 2.2373
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 9.150616942779D-01 PE=-3.079659220463D+00 EE= 5.284552283185D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.27900276D+02
**** Warning!!: The largest beta MO coefficient is 0.27900276D+02
Leave Link 801 at Wed Jan 20 16:59:56 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 6.309584776798099
Root 2 : 10.776005399163070
Root 3 : 12.181808439490320
Root 4 : 14.173179004472800
Root 5 : 15.226047041476840
Root 6 : 15.226047041487010
Root 7 : 15.516685002690800
Root 8 : 18.063446087784260
Root 9 : 18.063446087798040
Root 10 : 18.496129688928140
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 0.005116865275518
Root 2 not converged, maximum delta is 0.002834457061899
Root 3 not converged, maximum delta is 0.005029034271081
Root 4 not converged, maximum delta is 0.003577814346406
Root 5 not converged, maximum delta is 0.001360873194990
Root 6 not converged, maximum delta is 0.001360873195015
Root 7 not converged, maximum delta is 0.007173245444819
Root 8 not converged, maximum delta is 0.001011071172774
Root 9 not converged, maximum delta is 0.001011071172819
Root 10 not converged, maximum delta is 0.013665009092527
Excitation Energies [eV] at current iteration:
Root 1 : 6.306376848972026 Change is -0.003207927826073
Root 2 : 10.773228342830220 Change is -0.002777056332843
Root 3 : 12.179012031867140 Change is -0.002796407623177
Root 4 : 14.171061204174530 Change is -0.002117800298269
Root 5 : 15.225414787837870 Change is -0.000632253638966
Root 6 : 15.225414787848110 Change is -0.000632253638900
Root 7 : 15.494638621624150 Change is -0.022046381066647
Root 8 : 18.062807756947110 Change is -0.000638330837157
Root 9 : 18.062807756960910 Change is -0.000638330837130
Root 10 : 18.447759135284170 Change is -0.048370553643967
Iteration 3 Dimension 30 NMult 20 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 0.001858616271770
Root 6 not converged, maximum delta is 0.001858616271776
Root 7 not converged, maximum delta is 0.001091238361095
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001470708614933
Excitation Energies [eV] at current iteration:
Root 1 : 6.306372254805180 Change is -0.000004594166846
Root 2 : 10.773225768008340 Change is -0.000002574821887
Root 3 : 12.178989993573010 Change is -0.000022038294133
Root 4 : 14.171052307332070 Change is -0.000008896842464
Root 5 : 15.225412016054820 Change is -0.000002771783051
Root 6 : 15.225412016065000 Change is -0.000002771783112
Root 7 : 15.494553057071550 Change is -0.000085564552605
Root 8 : 18.062807149635860 Change is -0.000000607311245
Root 9 : 18.062807149649570 Change is -0.000000607311336
Root 10 : 18.447641136068940 Change is -0.000117999215235
Iteration 4 Dimension 32 NMult 30 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
DSYEVD-2 returned Info= 65 IAlg= 4 N= 32 NDim= 32 NE2= 756440 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 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 6.306372254733158 Change is -0.000000000072022
Root 2 : 10.773225764035350 Change is -0.000000003972986
Root 3 : 12.178989993572970 Change is -0.000000000000041
Root 4 : 14.171052307332070 Change is -0.000000000000006
Root 5 : 15.225412016054810 Change is -0.000000000000006
Root 6 : 15.225412016065040 Change is 0.000000000000036
Root 7 : 15.494552672835110 Change is -0.000000384236439
Root 8 : 18.062807149635790 Change is -0.000000000000069
Root 9 : 18.062807149649610 Change is 0.000000000000036
Root 10 : 18.447640413972860 Change is -0.000000722096075
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 1.5971 2.5507 0.6732
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 1.2950 -0.1767 0.0000 1.7082 0.7559
9 0.1767 1.2950 0.0000 1.7082 0.7559
10 0.0000 0.0000 0.7003 0.4905 0.2217
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 -0.4763 0.2269 0.3821
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 -0.6841 0.0933 0.0000 0.4766 0.4787
9 -0.0933 -0.6841 0.0000 0.4766 0.4787
10 0.0000 0.0000 -0.3005 0.0903 0.0888
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 -0.0926 -0.6787 0.0000
9 0.6787 -0.0926 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 -0.9452 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7624 -0.7624 -0.6451 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 -0.6787 0.0926
9 0.0000 0.0000 0.0000 0.0000 -0.0926 -0.6787
10 0.0000 0.0000 -0.5963 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 84.7997 -84.7998 0.0000 0.0000
9 -84.7998 84.7997 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 -0.7608 0.7608 0.5072
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 -0.8858 -0.0165 0.0000 0.9023 0.6015
9 -0.0165 -0.8858 0.0000 0.9023 0.6015
10 0.0000 0.0000 -0.2105 0.2105 0.1403
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 6.3064 eV 196.60 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67422
1A -> 4A 0.20791
1B -> 2B 0.67422
1B -> 4B -0.20791
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.900409077905
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 10.7732 eV 115.09 nm f=0.6732 <S**2>=0.000
1A -> 2A 0.69966
1B -> 2B 0.69966
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.1790 eV 101.80 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70378
1B -> 3B 0.70378
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.1711 eV 87.49 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70666
1B -> 3B 0.70666
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.2254 eV 81.43 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.68763
1A -> 6A 0.15948
1B -> 5B 0.65520
1B -> 6B 0.26265
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.2254 eV 81.43 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.15948
1A -> 6A 0.68763
1B -> 5B 0.26265
1B -> 6B -0.65520
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.4946 eV 80.02 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.21186
1A -> 4A -0.67071
1B -> 2B 0.21186
1B -> 4B 0.67071
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 18.0628 eV 68.64 nm f=0.7559 <S**2>=0.000
1A -> 5A 0.68919
1A -> 6A -0.15807
1B -> 5B 0.65567
1B -> 6B 0.26469
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 18.0628 eV 68.64 nm f=0.7559 <S**2>=0.000
1A -> 5A 0.15807
1A -> 6A 0.68919
1B -> 5B -0.26469
1B -> 6B 0.65567
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 18.4476 eV 67.21 nm f=0.2217 <S**2>=0.000
1A -> 4A -0.70005
1B -> 4B -0.70005
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 5.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 12 2.078699
Leave Link 108 at Wed Jan 20 17:00:02 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 1.100000( 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
Leave Link 202 at Wed Jan 20 17:00:02 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 0.4810701896 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:00:02 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= 2.84D-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.
Leave Link 302 at Wed Jan 20 17:00:02 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:00:02 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 17:00:02 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
Leave Link 401 at Wed Jan 20 17:00:03 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 R1 and R2 ints in memory in canonical form, NReq=8160774.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.12269253518844
DIIS: error= 4.02D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.12269253518844 IErMin= 1 ErrMin= 4.02D-03
ErrMax= 4.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-04 BMatP= 6.10D-04
IDIUse=3 WtCom= 9.60D-01 WtEn= 4.02D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.928 Goal= None Shift= 0.000
Gap= 1.928 Goal= None Shift= 0.000
GapD= 1.928 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.94D-05 MaxDP=1.56D-03 OVMax= 9.00D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.12284952066118 Delta-E= -0.000156985473 Rises=F Damp=F
DIIS: error= 2.35D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.12284952066118 IErMin= 2 ErrMin= 2.35D-04
ErrMax= 2.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 6.10D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03
Coeff-Com: -0.551D-02 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.550D-02 0.101D+01
Gap= 0.449 Goal= None Shift= 0.000
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=5.99D-06 MaxDP=1.40D-04 DE=-1.57D-04 OVMax= 3.56D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.12284988930745 Delta-E= -0.000000368646 Rises=F Damp=F
DIIS: error= 1.36D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.12284988930745 IErMin= 1 ErrMin= 1.36D-05
ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.89D-09 BMatP= 8.89D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.449 Goal= None Shift= 0.000
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=5.99D-06 MaxDP=1.40D-04 DE=-3.69D-07 OVMax= 4.08D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.12284989315662 Delta-E= -0.000000003849 Rises=F Damp=F
DIIS: error= 1.94D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.12284989315662 IErMin= 2 ErrMin= 1.94D-06
ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 8.89D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.127D+00 0.113D+01
Coeff: -0.127D+00 0.113D+01
Gap= 0.449 Goal= None Shift= 0.000
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=1.68D-07 MaxDP=2.86D-06 DE=-3.85D-09 OVMax= 6.27D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.12284989322862 Delta-E= -0.000000000072 Rises=F Damp=F
DIIS: error= 5.65D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.12284989322862 IErMin= 3 ErrMin= 5.65D-08
ErrMax= 5.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-13 BMatP= 1.37D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.769D-02-0.848D-01 0.108D+01
Coeff: 0.769D-02-0.848D-01 0.108D+01
Gap= 0.449 Goal= None Shift= 0.000
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=9.19D-09 MaxDP=1.26D-07 DE=-7.20D-11 OVMax= 2.46D-07
SCF Done: E(UBHandHLYP) = -1.12284989323 A.U. after 5 cycles
NFock= 5 Conv=0.92D-08 -V/T= 2.2600
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.911594286841D-01 PE=-3.011177847388D+00 EE= 5.160983358478D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:00:04 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.24352059D+02
**** Warning!!: The largest beta MO coefficient is 0.24352059D+02
Leave Link 801 at Wed Jan 20 17:00:04 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 5.740591424995942
Root 2 : 10.476000416992130
Root 3 : 12.042612595254410
Root 4 : 14.022182223415120
Root 5 : 15.022845961117120
Root 6 : 15.022845961129220
Root 7 : 15.144800801459430
Root 8 : 17.836988462977590
Root 9 : 17.836988462994600
Root 10 : 18.020994040269110
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 0.004680087316840
Root 2 not converged, maximum delta is 0.003408917094231
Root 3 not converged, maximum delta is 0.004637209079646
Root 4 not converged, maximum delta is 0.003152824188018
Root 5 not converged, maximum delta is 0.001281904108421
Root 6 not converged, maximum delta is 0.001281904108289
Root 7 not converged, maximum delta is 0.005846611746230
Root 8 not converged, maximum delta is 0.001664578736617
Root 9 not converged, maximum delta is 0.001664578736544
Root 10 not converged, maximum delta is 0.010854938037733
Excitation Energies [eV] at current iteration:
Root 1 : 5.737683828353183 Change is -0.002907596642759
Root 2 : 10.473701387613600 Change is -0.002299029378532
Root 3 : 12.039994217835400 Change is -0.002618377419009
Root 4 : 14.020187580347740 Change is -0.001994643067376
Root 5 : 15.022316694148170 Change is -0.000529266968948
Root 6 : 15.022316694160300 Change is -0.000529266968927
Root 7 : 15.131226762850000 Change is -0.013574038609435
Root 8 : 17.836356031174230 Change is -0.000632431803354
Root 9 : 17.836356031191250 Change is -0.000632431803357
Root 10 : 17.992252828777010 Change is -0.028741211492096
Iteration 3 Dimension 30 NMult 20 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 0.001484705716428
Root 6 not converged, maximum delta is 0.001484705716421
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001184624691002
Excitation Energies [eV] at current iteration:
Root 1 : 5.737677123226438 Change is -0.000006705126746
Root 2 : 10.473699732203180 Change is -0.000001655410426
Root 3 : 12.039972570555560 Change is -0.000021647279849
Root 4 : 14.020178109538330 Change is -0.000009470809414
Root 5 : 15.022314478980860 Change is -0.000002215167309
Root 6 : 15.022314478992990 Change is -0.000002215167303
Root 7 : 15.131167976458100 Change is -0.000058786391892
Root 8 : 17.836355127841130 Change is -0.000000903333100
Root 9 : 17.836355127858160 Change is -0.000000903333085
Root 10 : 17.992176137984920 Change is -0.000076690792093
Iteration 4 Dimension 31 NMult 30 NNew 1
CISAX will form 1 AO SS matrices at one time.
NMat= 1 NSing= 1 JSym2X= 0.
DSYEVD-2 returned Info= 63 IAlg= 4 N= 31 NDim= 31 NE2= 780842 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 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 5.737677123226411 Change is -0.000000000000026
Root 2 : 10.473699730157070 Change is -0.000000002046102
Root 3 : 12.039972570555550 Change is -0.000000000000003
Root 4 : 14.020178109538330 Change is 0.000000000000006
Root 5 : 15.022314478980890 Change is 0.000000000000027
Root 6 : 15.022314478992970 Change is -0.000000000000021
Root 7 : 15.131167976458010 Change is -0.000000000000091
Root 8 : 17.836355127841130 Change is -0.000000000000006
Root 9 : 17.836355127858140 Change is -0.000000000000021
Root 10 : 17.992175702318640 Change is -0.000000435666282
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 1.6606 2.7575 0.7076
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 1.3199 -0.0692 0.0000 1.7470 0.7634
9 0.0692 1.3199 0.0000 1.7470 0.7634
10 0.0000 0.0000 0.6834 0.4670 0.2059
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 -0.4714 0.2223 0.3850
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 -0.6849 0.0359 0.0000 0.4704 0.4785
9 -0.0359 -0.6849 0.0000 0.4704 0.4785
10 0.0000 0.0000 -0.2717 0.0738 0.0744
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 -0.0373 -0.7119 0.0000
9 0.7119 -0.0373 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 -0.9800 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7745 -0.7745 -0.6503 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 -0.7119 0.0373
9 0.0000 0.0000 0.0000 0.0000 -0.0373 -0.7119
10 0.0000 0.0000 -0.5648 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 34.8171 -34.8171 0.0000 0.0000
9 -34.8171 34.8171 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 -0.7829 0.7829 0.5219
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 -0.9041 -0.0025 0.0000 0.9065 0.6044
9 -0.0025 -0.9041 0.0000 0.9065 0.6044
10 0.0000 0.0000 -0.1857 0.1857 0.1238
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 5.7377 eV 216.09 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67619
1A -> 4A 0.20162
1B -> 2B 0.67619
1B -> 4B -0.20162
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.911994129602
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 10.4737 eV 118.38 nm f=0.7076 <S**2>=0.000
1A -> 2A 0.69824
1A -> 4A 0.10814
1B -> 2B 0.69824
1B -> 4B 0.10814
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 12.0400 eV 102.98 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70390
1B -> 3B 0.70390
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 14.0202 eV 88.43 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70665
1B -> 3B 0.70665
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 15.0223 eV 82.53 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.22957
1A -> 6A -0.66758
1B -> 5B 0.66763
1B -> 6B 0.22943
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 15.0223 eV 82.53 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.66758
1A -> 6A -0.22957
1B -> 5B 0.22943
1B -> 6B -0.66763
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 15.1312 eV 81.94 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.20544
1A -> 4A -0.67291
1B -> 2B 0.20544
1B -> 4B 0.67291
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 17.8364 eV 69.51 nm f=0.7634 <S**2>=0.000
1A -> 5A 0.25331
1A -> 6A 0.66016
1B -> 5B 0.66021
1B -> 6B 0.25318
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.8364 eV 69.51 nm f=0.7634 <S**2>=0.000
1A -> 5A 0.66016
1A -> 6A -0.25331
1B -> 5B -0.25318
1B -> 6B 0.66021
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.9922 eV 68.91 nm f=0.2059 <S**2>=0.000
1A -> 2A 0.10753
1A -> 4A -0.69866
1B -> 2B 0.10753
1B -> 4B -0.69866
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:00:10 2021, MaxMem= 33554432 cpu: 5.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 13 2.173185
Leave Link 108 at Wed Jan 20 17:00:10 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 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 17:00:10 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 0.4601540944 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:00:10 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= 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 17:00:10 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:00:10 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 17:00:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
Leave Link 401 at Wed Jan 20 17:00:11 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 R1 and R2 ints in memory in canonical form, NReq=8160774.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.11320679527065
DIIS: error= 3.77D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.11320679527065 IErMin= 1 ErrMin= 3.77D-03
ErrMax= 3.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-04 BMatP= 5.15D-04
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.77D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.854 Goal= None Shift= 0.000
Gap= 1.854 Goal= None Shift= 0.000
GapD= 1.854 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.58D-05 MaxDP=1.59D-03 OVMax= 8.50D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.11334425036674 Delta-E= -0.000137455096 Rises=F Damp=F
DIIS: error= 2.07D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.11334425036674 IErMin= 2 ErrMin= 2.07D-04
ErrMax= 2.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-07 BMatP= 5.15D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.07D-03
Coeff-Com: -0.786D-02 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.785D-02 0.101D+01
Gap= 0.432 Goal= None Shift= 0.000
Gap= 0.432 Goal= None Shift= 0.000
RMSDP=6.02D-06 MaxDP=1.42D-04 DE=-1.37D-04 OVMax= 3.31D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.11334469672451 Delta-E= -0.000000446358 Rises=F Damp=F
DIIS: error= 1.32D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.11334469672451 IErMin= 1 ErrMin= 1.32D-05
ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-09 BMatP= 7.55D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.432 Goal= None Shift= 0.000
Gap= 0.432 Goal= None Shift= 0.000
RMSDP=6.02D-06 MaxDP=1.42D-04 DE=-4.46D-07 OVMax= 3.92D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.11334470018569 Delta-E= -0.000000003461 Rises=F Damp=F
DIIS: error= 1.78D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.11334470018569 IErMin= 2 ErrMin= 1.78D-06
ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 7.55D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.131D+00 0.113D+01
Coeff: -0.131D+00 0.113D+01
Gap= 0.432 Goal= None Shift= 0.000
Gap= 0.432 Goal= None Shift= 0.000
RMSDP=1.70D-07 MaxDP=2.95D-06 DE=-3.46D-09 OVMax= 6.13D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.11334470025155 Delta-E= -0.000000000066 Rises=F Damp=F
DIIS: error= 5.53D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.11334470025155 IErMin= 3 ErrMin= 5.53D-08
ErrMax= 5.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 1.20D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.962D-02-0.969D-01 0.109D+01
Coeff: 0.962D-02-0.969D-01 0.109D+01
Gap= 0.432 Goal= None Shift= 0.000
Gap= 0.432 Goal= None Shift= 0.000
RMSDP=8.40D-09 MaxDP=1.22D-07 DE=-6.59D-11 OVMax= 2.16D-07
SCF Done: E(UBHandHLYP) = -1.11334470025 A.U. after 5 cycles
NFock= 5 Conv=0.84D-08 -V/T= 2.2801
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.697492228652D-01 PE=-2.947588271419D+00 EE= 5.043402538764D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.21819192D+02
**** Warning!!: The largest beta MO coefficient is 0.21819192D+02
Leave Link 801 at Wed Jan 20 17:00:12 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 6 was old state 5
New state 7 was old state 6
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 : 5.198518477471480
Root 2 : 10.191101838661250
Root 3 : 11.915454207435410
Root 4 : 13.881971728456720
Root 5 : 14.805872428932730
Root 6 : 14.838138125896710
Root 7 : 14.838138125908450
Root 8 : 17.583377427716940
Root 9 : 17.626069404886510
Root 10 : 17.626069404904630
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 0.004258175808341
Root 2 not converged, maximum delta is 0.003740049768363
Root 3 not converged, maximum delta is 0.004258986542097
Root 4 not converged, maximum delta is 0.002758992046931
Root 5 not converged, maximum delta is 0.004455350907091
Root 6 not converged, maximum delta is 0.001742009265368
Root 7 not converged, maximum delta is 0.001742009265359
Root 8 not converged, maximum delta is 0.008388781085192
Root 9 not converged, maximum delta is 0.001433209756083
Root 10 not converged, maximum delta is 0.001433209756001
Excitation Energies [eV] at current iteration:
Root 1 : 5.195920602992867 Change is -0.002597874478613
Root 2 : 10.189115193587590 Change is -0.001986645073662
Root 3 : 11.912985913369770 Change is -0.002468294065640
Root 4 : 13.880091736380550 Change is -0.001879992076173
Root 5 : 14.798011941769210 Change is -0.007860487163524
Root 6 : 14.837804829444280 Change is -0.000333296452426
Root 7 : 14.837804829456060 Change is -0.000333296452390
Root 8 : 17.567206913649260 Change is -0.016170514067674
Root 9 : 17.625604132625050 Change is -0.000465272261459
Root 10 : 17.625604132643140 Change is -0.000465272261489
Iteration 3 Dimension 30 NMult 20 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 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 : 5.195914015835153 Change is -0.000006587157714
Root 2 : 10.189114230179400 Change is -0.000000963408189
Root 3 : 11.912963692609050 Change is -0.000022220760716
Root 4 : 13.880080949208920 Change is -0.000010787171627
Root 5 : 14.797976889845780 Change is -0.000035051923430
Root 6 : 14.837803336100730 Change is -0.000001493343553
Root 7 : 14.837803336112390 Change is -0.000001493343662
Root 8 : 17.567156593296930 Change is -0.000050320352331
Root 9 : 17.625603443138560 Change is -0.000000689486489
Root 10 : 17.625603443156640 Change is -0.000000689486501
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 X2-Y2-1=-1.55D-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 1.7239 2.9719 0.7419
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 0.6652 0.4425 0.1905
9 1.3350 0.0381 0.0000 1.7836 0.7702
10 -0.0381 1.3350 0.0000 1.7836 0.7702
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 -0.4656 0.2168 0.3860
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 -0.2437 0.0594 0.0613
9 -0.6811 -0.0194 0.0000 0.4643 0.4779
10 0.0194 -0.6811 0.0000 0.4643 0.4779
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 0.0211 -0.7401 0.0000
10 0.7401 0.0211 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 -1.0119 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7861 -0.7861 -0.6550 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 -0.5295 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.7401 -0.0211
10 0.0000 0.0000 0.0000 0.0000 0.0211 -0.7401
<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 -19.9181 19.9181 0.0000 0.0000
10 19.9181 -19.9181 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 -0.8027 0.8027 0.5351
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 -0.1621 0.1621 0.1081
9 -0.9093 -0.0007 0.0000 0.9100 0.6067
10 -0.0007 -0.9093 0.0000 0.9100 0.6067
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 5.1959 eV 238.62 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.67827
1A -> 4A 0.19474
1B -> 2B 0.67827
1B -> 4B -0.19474
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.922398365347
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 10.1891 eV 121.68 nm f=0.7419 <S**2>=0.000
1A -> 2A 0.69683
1A -> 4A 0.11685
1B -> 2B 0.69683
1B -> 4B 0.11685
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.9130 eV 104.08 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70401
1B -> 3B 0.70401
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.8801 eV 89.33 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70663
1B -> 3B 0.70663
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.7980 eV 83.78 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.19841
1A -> 4A -0.67520
1B -> 2B 0.19841
1B -> 4B 0.67520
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.8378 eV 83.56 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.55342
1A -> 6A -0.43838
1B -> 5B 0.50926
1B -> 6B -0.48898
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.8378 eV 83.56 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.43838
1A -> 6A 0.55342
1B -> 5B -0.48898
1B -> 6B -0.50926
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 17.5672 eV 70.58 nm f=0.1905 <S**2>=0.000
1A -> 2A 0.11627
1A -> 4A -0.69728
1B -> 2B 0.11627
1B -> 4B -0.69728
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.6256 eV 70.34 nm f=0.7702 <S**2>=0.000
1A -> 5A -0.48007
1A -> 6A 0.51915
1B -> 5B 0.57935
1B -> 6B -0.40537
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.6256 eV 70.34 nm f=0.7702 <S**2>=0.000
1A -> 5A 0.51915
1A -> 6A 0.48007
1B -> 5B 0.40537
1B -> 6B 0.57935
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:00:17 2021, MaxMem= 33554432 cpu: 4.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 14 2.267671
Leave Link 108 at Wed Jan 20 17:00:17 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 1.200000( 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 17:00:17 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:00:17 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 17:00:18 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:00:18 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 17:00:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160774.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.10365032083950
DIIS: error= 3.55D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10365032083950 IErMin= 1 ErrMin= 3.55D-03
ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-04 BMatP= 4.37D-04
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.55D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.788 Goal= None Shift= 0.000
Gap= 1.788 Goal= None Shift= 0.000
GapD= 1.788 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.27D-05 MaxDP=1.61D-03 OVMax= 8.02D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.10377079100817 Delta-E= -0.000120470169 Rises=F Damp=F
DIIS: error= 1.81D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10377079100817 IErMin= 2 ErrMin= 1.81D-04
ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-07 BMatP= 4.37D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03
Coeff-Com: -0.101D-01 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.101D-01 0.101D+01
Gap= 0.415 Goal= None Shift= 0.000
Gap= 0.415 Goal= None Shift= 0.000
RMSDP=6.06D-06 MaxDP=1.44D-04 DE=-1.20D-04 OVMax= 3.13D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.10377095908474 Delta-E= -0.000000168077 Rises=F Damp=F
DIIS: error= 1.25D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.10377095908474 IErMin= 1 ErrMin= 1.25D-05
ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-09 BMatP= 6.50D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.415 Goal= None Shift= 0.000
Gap= 0.415 Goal= None Shift= 0.000
RMSDP=6.06D-06 MaxDP=1.44D-04 DE=-1.68D-07 OVMax= 3.77D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.10377096221224 Delta-E= -0.000000003128 Rises=F Damp=F
DIIS: error= 1.64D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.10377096221224 IErMin= 2 ErrMin= 1.64D-06
ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 6.50D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.135D+00 0.113D+01
Coeff: -0.135D+00 0.113D+01
Gap= 0.415 Goal= None Shift= 0.000
Gap= 0.415 Goal= None Shift= 0.000
RMSDP=1.69D-07 MaxDP=3.05D-06 DE=-3.13D-09 OVMax= 5.95D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.10377096227227 Delta-E= -0.000000000060 Rises=F Damp=F
DIIS: error= 5.28D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.10377096227227 IErMin= 3 ErrMin= 5.28D-08
ErrMax= 5.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 1.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.112D-01-0.107D+00 0.110D+01
Coeff: 0.112D-01-0.107D+00 0.110D+01
Gap= 0.415 Goal= None Shift= 0.000
Gap= 0.415 Goal= None Shift= 0.000
RMSDP=7.77D-09 MaxDP=1.17D-07 DE=-6.00D-11 OVMax= 1.92D-07
SCF Done: E(UBHandHLYP) = -1.10377096227 A.U. after 5 cycles
NFock= 5 Conv=0.78D-08 -V/T= 2.2977
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.505861568175D-01 PE=-2.888479032013D+00 EE= 4.931409057648D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.18140272D+02
**** Warning!!: The largest beta MO coefficient is 0.18140272D+02
Leave Link 801 at Wed Jan 20 17:00:19 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 4.683682010941891
Root 2 : 9.920790596104130
Root 3 : 11.799196621723700
Root 4 : 13.751505981977050
Root 5 : 14.496062413789050
Root 6 : 14.671251011179380
Root 7 : 14.671251011188830
Root 8 : 17.179253375447520
Root 9 : 17.430407710150040
Root 10 : 17.430407710163490
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 0.003858192184661
Root 2 not converged, maximum delta is 0.003892923415567
Root 3 not converged, maximum delta is 0.003898395297919
Root 4 not converged, maximum delta is 0.002684239607305
Root 5 not converged, maximum delta is 0.003176840673175
Root 6 not converged, maximum delta is 0.001035664887625
Root 7 not converged, maximum delta is 0.001035664887675
Root 8 not converged, maximum delta is 0.006305986626133
Root 9 not converged, maximum delta is 0.001215453444779
Root 10 not converged, maximum delta is 0.001215453444734
Excitation Energies [eV] at current iteration:
Root 1 : 4.681335662309499 Change is -0.002346348632392
Root 2 : 9.919045119010924 Change is -0.001745477093206
Root 3 : 11.796864612013360 Change is -0.002332009710338
Root 4 : 13.749741804173250 Change is -0.001764177803806
Root 5 : 14.491532674213540 Change is -0.004529739575510
Root 6 : 14.670976884587320 Change is -0.000274126592060
Root 7 : 14.670976884596790 Change is -0.000274126592042
Root 8 : 17.170712664562790 Change is -0.008540710884733
Root 9 : 17.430096557359160 Change is -0.000311152790879
Root 10 : 17.430096557372610 Change is -0.000311152790879
Iteration 3 Dimension 30 NMult 20 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 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 : 4.681328430518490 Change is -0.000007231791010
Root 2 : 9.919044476956046 Change is -0.000000642054879
Root 3 : 11.796840925700100 Change is -0.000023686313261
Root 4 : 13.749729121059130 Change is -0.000012683114121
Root 5 : 14.491511149257030 Change is -0.000021524956510
Root 6 : 14.670975744273950 Change is -0.000001140313370
Root 7 : 14.670975744283360 Change is -0.000001140313425
Root 8 : 17.170679510308410 Change is -0.000033154254370
Root 9 : 17.430096042754240 Change is -0.000000514604924
Root 10 : 17.430096042767680 Change is -0.000000514604930
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 1.7871 3.1936 0.7761
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 0.6462 0.4176 0.1757
9 1.2666 -0.4625 0.0000 1.8182 0.7764
10 0.4625 1.2666 0.0000 1.8182 0.7764
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 -0.4589 0.2106 0.3852
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 -0.2165 0.0469 0.0495
9 -0.6359 0.2322 0.0000 0.4583 0.4770
10 -0.2322 -0.6359 0.0000 0.4583 0.4770
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 -0.2633 -0.7210 0.0000
10 0.7210 -0.2633 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 -1.0407 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.7970 -0.7970 -0.6596 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 -0.4909 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.7210 0.2633
10 0.0000 0.0000 0.0000 0.0000 -0.2633 -0.7210
<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
9 235.8171 -235.8171 0.0000 0.0000
10 -235.8171 235.8171 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 -0.8202 0.8202 0.5468
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 -0.1399 0.1399 0.0933
9 -0.8055 -0.1074 0.0000 0.9129 0.6086
10 -0.1074 -0.8055 0.0000 0.9129 0.6086
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 4.6813 eV 264.85 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.68037
1A -> 4A 0.18753
1B -> 2B 0.68037
1B -> 4B -0.18753
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.931735300487
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 9.9190 eV 125.00 nm f=0.7761 <S**2>=0.000
1A -> 2A 0.69546
1A -> 4A 0.12472
1B -> 2B 0.69546
1B -> 4B 0.12472
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.7968 eV 105.10 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70411
1B -> 3B 0.70411
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.7497 eV 90.17 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70661
1B -> 3B 0.70661
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.4915 eV 85.56 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.19106
1A -> 4A -0.67748
1B -> 2B 0.19106
1B -> 4B 0.67748
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.6710 eV 84.51 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.64101
1A -> 6A -0.29604
1B -> 5B 0.67758
1B -> 6B 0.19856
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.6710 eV 84.51 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.29604
1A -> 6A 0.64101
1B -> 5B 0.19856
1B -> 6B -0.67758
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 17.1707 eV 72.21 nm f=0.1757 <S**2>=0.000
1A -> 2A 0.12417
1A -> 4A -0.69593
1B -> 2B 0.12417
1B -> 4B -0.69593
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.4301 eV 71.13 nm f=0.7764 <S**2>=0.000
1A -> 5A 0.68534
1A -> 6A 0.17404
1B -> 5B 0.70348
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.4301 eV 71.13 nm f=0.7764 <S**2>=0.000
1A -> 5A -0.17404
1A -> 6A 0.68534
1B -> 6B 0.70348
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:00:24 2021, MaxMem= 33554432 cpu: 4.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 15 2.362158
Leave Link 108 at Wed Jan 20 17:00:24 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 1.250000( 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 17:00:25 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 0.4233417669 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:00:25 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 17:00:25 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:00:25 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 17:00:25 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:00:25 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 R1 and R2 ints in memory in canonical form, NReq=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.09411682645000
DIIS: error= 3.35D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.09411682645000 IErMin= 1 ErrMin= 3.35D-03
ErrMax= 3.35D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.71D-04 BMatP= 3.71D-04
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.35D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.732 Goal= None Shift= 0.000
Gap= 1.732 Goal= None Shift= 0.000
GapD= 1.732 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=9.00D-05 MaxDP=1.62D-03 OVMax= 7.57D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.09422247416931 Delta-E= -0.000105647719 Rises=F Damp=F
DIIS: error= 1.58D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.09422247416931 IErMin= 2 ErrMin= 1.58D-04
ErrMax= 1.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.67D-07 BMatP= 3.71D-04
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.58D-03
Coeff-Com: -0.121D-01 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.121D-01 0.101D+01
Gap= 0.398 Goal= None Shift= 0.000
Gap= 0.398 Goal= None Shift= 0.000
RMSDP=6.12D-06 MaxDP=1.45D-04 DE=-1.06D-04 OVMax= 2.98D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.09422255514647 Delta-E= -0.000000080977 Rises=F Damp=F
DIIS: error= 1.15D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.09422255514647 IErMin= 1 ErrMin= 1.15D-05
ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-09 BMatP= 5.55D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.398 Goal= None Shift= 0.000
Gap= 0.398 Goal= None Shift= 0.000
RMSDP=6.12D-06 MaxDP=1.45D-04 DE=-8.10D-08 OVMax= 3.63D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.09422255795059 Delta-E= -0.000000002804 Rises=F Damp=F
DIIS: error= 1.49D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.09422255795059 IErMin= 2 ErrMin= 1.49D-06
ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-11 BMatP= 5.55D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.138D+00 0.114D+01
Coeff: -0.138D+00 0.114D+01
Gap= 0.398 Goal= None Shift= 0.000
Gap= 0.398 Goal= None Shift= 0.000
RMSDP=1.69D-07 MaxDP=3.11D-06 DE=-2.80D-09 OVMax= 5.77D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.09422255800507 Delta-E= -0.000000000054 Rises=F Damp=F
DIIS: error= 4.80D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.09422255800507 IErMin= 3 ErrMin= 4.80D-08
ErrMax= 4.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-13 BMatP= 9.29D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.121D-01-0.111D+00 0.110D+01
Coeff: 0.121D-01-0.111D+00 0.110D+01
Gap= 0.398 Goal= None Shift= 0.000
Gap= 0.398 Goal= None Shift= 0.000
RMSDP=7.07D-09 MaxDP=1.10D-07 DE=-5.45D-11 OVMax= 1.67D-07
SCF Done: E(UBHandHLYP) = -1.09422255801 A.U. after 5 cycles
NFock= 5 Conv=0.71D-08 -V/T= 2.3129
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.334542814798D-01 PE=-2.833482493758D+00 EE= 4.824638874010D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:00:26 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.17224263D+02
**** Warning!!: The largest beta MO coefficient is 0.17224263D+02
Leave Link 801 at Wed Jan 20 17:00:26 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 4.195897384331437
Root 2 : 9.664714719981832
Root 3 : 11.692736120479730
Root 4 : 13.629782577181790
Root 5 : 14.211149197172830
Root 6 : 14.521220899321390
Root 7 : 14.521220899330460
Root 8 : 16.805171136366350
Root 9 : 17.249652692085910
Root 10 : 17.249652692099790
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 0.003486280895763
Root 2 not converged, maximum delta is 0.003924810272027
Root 3 not converged, maximum delta is 0.003563595828928
Root 4 not converged, maximum delta is 0.002605491743599
Root 5 not converged, maximum delta is 0.002117641863048
Root 6 not converged, maximum delta is 0.001229770274015
Root 7 not converged, maximum delta is 0.001229770274014
Root 8 not converged, maximum delta is 0.004587935940411
Root 9 not converged, maximum delta is 0.001044462633669
Root 10 not converged, maximum delta is 0.001044462633674
Excitation Energies [eV] at current iteration:
Root 1 : 4.193759549675765 Change is -0.002137834655672
Root 2 : 9.663123450834000 Change is -0.001591269147833
Root 3 : 11.690593125552540 Change is -0.002142994927191
Root 4 : 13.628195881716890 Change is -0.001586695464901
Root 5 : 14.208865969613000 Change is -0.002283227559834
Root 6 : 14.520932084329690 Change is -0.000288814991699
Root 7 : 14.520932084338830 Change is -0.000288814991632
Root 8 : 16.801102412773040 Change is -0.004068723593306
Root 9 : 17.249296545397850 Change is -0.000356146688060
Root 10 : 17.249296545411670 Change is -0.000356146688115
Iteration 3 Dimension 30 NMult 20 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 has converged.
Root 6 not converged, maximum delta is 0.001222756737139
Root 7 not converged, maximum delta is 0.001222756737142
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 4.193752469380353 Change is -0.000007080295412
Root 2 : 9.663123113238303 Change is -0.000000337595697
Root 3 : 11.690567993680380 Change is -0.000025131872161
Root 4 : 13.628181079611560 Change is -0.000014802105331
Root 5 : 14.208854591973980 Change is -0.000011377639015
Root 6 : 14.520930741036020 Change is -0.000001343293677
Root 7 : 14.520930741045150 Change is -0.000001343293683
Root 8 : 16.801082338351970 Change is -0.000020074421067
Root 9 : 17.249296042495640 Change is -0.000000502902209
Root 10 : 17.249296042509520 Change is -0.000000502902155
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 1.8499 3.4222 0.8102
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 0.6267 0.3928 0.1617
9 1.3591 -0.0599 0.0000 1.8507 0.7821
10 0.0599 1.3591 0.0000 1.8507 0.7821
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 -0.4515 0.2039 0.3827
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 -0.1903 0.0362 0.0391
9 -0.6720 0.0296 0.0000 0.4525 0.4759
10 -0.0296 -0.6720 0.0000 0.4525 0.4759
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 -0.0350 -0.7937 0.0000
10 0.7937 -0.0350 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 -1.0665 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8074 -0.8074 -0.6642 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 -0.4496 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.7937 0.0350
10 0.0000 0.0000 0.0000 0.0000 -0.0350 -0.7937
<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 33.6040 -33.6041 0.0000 0.0000
10 -33.6041 33.6040 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 -0.8352 0.8352 0.5568
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 -0.9133 -0.0018 0.0000 0.9151 0.6101
10 -0.0018 -0.9133 0.0000 0.9151 0.6101
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 4.1938 eV 295.64 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.68241
1A -> 4A 0.18023
1B -> 2B 0.68241
1B -> 4B -0.18023
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.940104983872
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 9.6631 eV 128.31 nm f=0.8102 <S**2>=0.000
1A -> 2A 0.69416
1A -> 4A 0.13175
1B -> 2B 0.69416
1B -> 4B 0.13175
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.6906 eV 106.05 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70421
1B -> 3B 0.70421
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.6282 eV 90.98 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70659
1B -> 3B 0.70659
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 14.2089 eV 87.26 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.18362
1A -> 4A -0.67968
1B -> 2B 0.18362
1B -> 4B 0.67968
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.5209 eV 85.38 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.44369
1A -> 6A 0.54932
1B -> 5B -0.54932
1B -> 6B 0.44370
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.5209 eV 85.38 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.54932
1A -> 6A 0.44369
1B -> 5B -0.44370
1B -> 6B -0.54932
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.8011 eV 73.80 nm f=0.1617 <S**2>=0.000
1A -> 2A 0.13123
1A -> 4A -0.69464
1B -> 2B 0.13123
1B -> 4B -0.69464
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.2493 eV 71.88 nm f=0.7821 <S**2>=0.000
1A -> 5A 0.50232
1A -> 6A -0.49766
1B -> 5B -0.49766
1B -> 6B 0.50232
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.2493 eV 71.88 nm f=0.7821 <S**2>=0.000
1A -> 5A 0.49766
1A -> 6A 0.50232
1B -> 5B 0.50232
1B -> 6B 0.49766
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 4.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 16 2.456644
Leave Link 108 at Wed Jan 20 17:00:32 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 1.300000( 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 17:00:32 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 0.4070593912 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:00:32 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= 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.
Leave Link 302 at Wed Jan 20 17:00:32 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:00:32 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 17:00:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:00:32 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 R1 and R2 ints in memory in canonical form, NReq=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.08467808769537
DIIS: error= 3.18D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.08467808769537 IErMin= 1 ErrMin= 3.18D-03
ErrMax= 3.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-04 BMatP= 3.15D-04
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.18D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.686 Goal= None Shift= 0.000
Gap= 1.686 Goal= None Shift= 0.000
GapD= 1.686 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.75D-05 MaxDP=1.63D-03 OVMax= 7.15D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.08477077577031 Delta-E= -0.000092688075 Rises=F Damp=F
DIIS: error= 1.37D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.08477077577031 IErMin= 2 ErrMin= 1.37D-04
ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-07 BMatP= 3.15D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.37D-03
Coeff-Com: -0.140D-01 0.101D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.140D-01 0.101D+01
Gap= 0.383 Goal= None Shift= 0.000
Gap= 0.383 Goal= None Shift= 0.000
RMSDP=6.20D-06 MaxDP=1.47D-04 DE=-9.27D-05 OVMax= 2.88D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.08477114113164 Delta-E= -0.000000365361 Rises=F Damp=F
DIIS: error= 1.07D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.08477114113164 IErMin= 1 ErrMin= 1.07D-05
ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-09 BMatP= 4.67D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.383 Goal= None Shift= 0.000
Gap= 0.383 Goal= None Shift= 0.000
RMSDP=6.20D-06 MaxDP=1.47D-04 DE=-3.65D-07 OVMax= 3.48D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.08477114364203 Delta-E= -0.000000002510 Rises=F Damp=F
DIIS: error= 1.35D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.08477114364203 IErMin= 2 ErrMin= 1.35D-06
ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-11 BMatP= 4.67D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.143D+00 0.114D+01
Coeff: -0.143D+00 0.114D+01
Gap= 0.383 Goal= None Shift= 0.000
Gap= 0.383 Goal= None Shift= 0.000
RMSDP=1.70D-07 MaxDP=3.15D-06 DE=-2.51D-09 OVMax= 5.60D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.08477114369146 Delta-E= -0.000000000049 Rises=F Damp=F
DIIS: error= 4.30D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.08477114369146 IErMin= 3 ErrMin= 4.30D-08
ErrMax= 4.30D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-14 BMatP= 8.14D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.132D-01-0.114D+00 0.110D+01
Coeff: 0.132D-01-0.114D+00 0.110D+01
Gap= 0.383 Goal= None Shift= 0.000
Gap= 0.383 Goal= None Shift= 0.000
RMSDP=6.20D-09 MaxDP=9.92D-08 DE=-4.94D-11 OVMax= 1.37D-07
SCF Done: E(UBHandHLYP) = -1.08477114369 A.U. after 5 cycles
NFock= 5 Conv=0.62D-08 -V/T= 2.3259
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.181623886577D-01 PE=-2.782269061725D+00 EE= 4.722761381528D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:00:33 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.16361011D+02
**** Warning!!: The largest beta MO coefficient is 0.16361011D+02
Leave Link 801 at Wed Jan 20 17:00:33 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 3.734531924353024
Root 2 : 9.422393832648201
Root 3 : 11.595215735751490
Root 4 : 13.516106319421220
Root 5 : 13.948951961646250
Root 6 : 14.386950765744320
Root 7 : 14.386950765753850
Root 8 : 16.458760386966180
Root 9 : 17.082765348025030
Root 10 : 17.082765348039710
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 0.003186400182824
Root 2 not converged, maximum delta is 0.003864603153870
Root 3 not converged, maximum delta is 0.003229595180992
Root 4 not converged, maximum delta is 0.002932551424521
Root 5 not converged, maximum delta is 0.002341876524597
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.003252455749511
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.732699974372048 Change is -0.001831949980975
Root 2 : 9.421028102132226 Change is -0.001365730515975
Root 3 : 11.593246582339020 Change is -0.001969153412475
Root 4 : 13.514629248489050 Change is -0.001477070932177
Root 5 : 13.947640347089650 Change is -0.001311614556600
Root 6 : 14.386708135722680 Change is -0.000242630021641
Root 7 : 14.386708135732190 Change is -0.000242630021665
Root 8 : 16.457002352238260 Change is -0.001758034727913
Root 9 : 17.082514983866440 Change is -0.000250364158590
Root 10 : 17.082514983881180 Change is -0.000250364158523
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 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 : 3.732693147297943 Change is -0.000006827074105
Root 2 : 9.421027845032130 Change is -0.000000257100095
Root 3 : 11.593219270484850 Change is -0.000027311854168
Root 4 : 13.514612800806920 Change is -0.000016447682130
Root 5 : 13.947634161039700 Change is -0.000006186049956
Root 6 : 14.386708135722620 Change is -0.000000000000054
Root 7 : 14.386708135732180 Change is -0.000000000000006
Root 8 : 16.456990066593570 Change is -0.000012285644692
Root 9 : 17.082514983866410 Change is -0.000000000000030
Root 10 : 17.082514983881140 Change is -0.000000000000042
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 3 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 1.9124 3.6573 0.8441
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 0.6071 0.3686 0.1486
9 1.3714 -0.0161 0.0000 1.8811 0.7872
10 0.0161 1.3714 0.0000 1.8811 0.7872
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 -0.4434 0.1966 0.3786
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 -0.1653 0.0273 0.0301
9 -0.6684 0.0078 0.0000 0.4468 0.4745
10 -0.0078 -0.6684 0.0000 0.4468 0.4745
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 -0.0096 -0.8210 0.0000
10 0.8210 -0.0096 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 -1.0893 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8170 -0.8170 -0.6689 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 -0.4062 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.8210 0.0096
10 0.0000 0.0000 0.0000 0.0000 -0.0096 -0.8210
<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 9.3397 -9.3369 0.0000 0.0010
10 -9.3369 9.3397 0.0000 0.0010
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 -0.8479 0.8479 0.5653
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 -0.1004 0.1004 0.0669
9 -0.9167 -0.0001 0.0000 0.9168 0.6112
10 -0.0001 -0.9167 0.0000 0.9168 0.6112
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 3.7327 eV 332.16 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.68435
1A -> 4A 0.17301
1B -> 2B 0.68435
1B -> 4B -0.17301
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.947597188613
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 9.4210 eV 131.60 nm f=0.8441 <S**2>=0.000
1A -> 2A 0.69295
1A -> 4A 0.13796
1B -> 2B 0.69295
1B -> 4B 0.13796
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.5932 eV 106.95 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70430
1B -> 3B 0.70430
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.5146 eV 91.74 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70657
1B -> 3B 0.70657
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.9476 eV 88.89 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.17626
1A -> 4A -0.68175
1B -> 2B 0.17626
1B -> 4B 0.68175
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.3867 eV 86.18 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.38278
1A -> 6A -0.59343
1B -> 5B 0.38278
1B -> 6B 0.59344
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.3867 eV 86.18 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.59343
1A -> 6A -0.38278
1B -> 5B -0.59344
1B -> 6B 0.38278
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.4570 eV 75.34 nm f=0.1486 <S**2>=0.000
1A -> 2A 0.13747
1A -> 4A -0.69345
1B -> 2B 0.13747
1B -> 4B -0.69345
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 17.0825 eV 72.58 nm f=0.7872 <S**2>=0.000
1A -> 5A 0.44912
1A -> 6A 0.54615
1B -> 5B 0.44911
1B -> 6B 0.54616
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 17.0825 eV 72.58 nm f=0.7872 <S**2>=0.000
1A -> 5A 0.54615
1A -> 6A -0.44912
1B -> 5B 0.54616
1B -> 6B -0.44911
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:00:38 2021, MaxMem= 33554432 cpu: 4.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 17 2.551130
Leave Link 108 at Wed Jan 20 17:00:38 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 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 17:00:38 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 0.3919831175 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:00:38 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= 6.51D-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 17:00:38 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:00:39 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 17:00:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:00:39 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 R1 and R2 ints in memory in canonical form, NReq=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.07538937019035
DIIS: error= 3.02D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.07538937019035 IErMin= 1 ErrMin= 3.02D-03
ErrMax= 3.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-04 BMatP= 2.69D-04
IDIUse=3 WtCom= 9.70D-01 WtEn= 3.02D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.648 Goal= None Shift= 0.000
Gap= 1.648 Goal= None Shift= 0.000
GapD= 1.648 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.49D-05 MaxDP=1.63D-03 OVMax= 6.75D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.07547070634048 Delta-E= -0.000081336150 Rises=F Damp=F
DIIS: error= 1.19D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.07547070634048 IErMin= 2 ErrMin= 1.19D-04
ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-07 BMatP= 2.69D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
Coeff-Com: -0.158D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.158D-01 0.102D+01
Gap= 0.367 Goal= None Shift= 0.000
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=6.29D-06 MaxDP=1.48D-04 DE=-8.13D-05 OVMax= 2.80D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.07547119107013 Delta-E= -0.000000484730 Rises=F Damp=F
DIIS: error= 1.00D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.07547119107013 IErMin= 1 ErrMin= 1.00D-05
ErrMax= 1.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-09 BMatP= 4.18D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.367 Goal= None Shift= 0.000
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=6.29D-06 MaxDP=1.48D-04 DE=-4.85D-07 OVMax= 3.36D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.07547119334469 Delta-E= -0.000000002275 Rises=F Damp=F
DIIS: error= 1.24D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.07547119334469 IErMin= 2 ErrMin= 1.24D-06
ErrMax= 1.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-11 BMatP= 4.18D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.140D+00 0.114D+01
Coeff: -0.140D+00 0.114D+01
Gap= 0.367 Goal= None Shift= 0.000
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=1.67D-07 MaxDP=3.19D-06 DE=-2.27D-09 OVMax= 5.40D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.07547119338955 Delta-E= -0.000000000045 Rises=F Damp=F
DIIS: error= 4.04D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.07547119338955 IErMin= 3 ErrMin= 4.04D-08
ErrMax= 4.04D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-14 BMatP= 7.18D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.106D-01-0.988D-01 0.109D+01
Coeff: 0.106D-01-0.988D-01 0.109D+01
Gap= 0.367 Goal= None Shift= 0.000
Gap= 0.367 Goal= None Shift= 0.000
RMSDP=6.52D-09 MaxDP=1.07D-07 DE=-4.49D-11 OVMax= 1.43D-07
SCF Done: E(UBHandHLYP) = -1.07547119339 A.U. after 5 cycles
NFock= 5 Conv=0.65D-08 -V/T= 2.3368
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 8.045407835202D-01 PE=-2.734542517016D+00 EE= 4.625474226324D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:00:40 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.15532553D+02
**** Warning!!: The largest beta MO coefficient is 0.15532553D+02
Leave Link 801 at Wed Jan 20 17:00:40 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 3.298733303434948
Root 2 : 9.193731802007409
Root 3 : 11.505796758012990
Root 4 : 13.409731295624730
Root 5 : 13.706762693251100
Root 6 : 14.267506632232080
Root 7 : 14.267506632242520
Root 8 : 16.138184214331560
Root 9 : 16.929167019296080
Root 10 : 16.929167019311750
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 0.002949586097884
Root 2 not converged, maximum delta is 0.003734915421520
Root 3 not converged, maximum delta is 0.003024061393142
Root 4 not converged, maximum delta is 0.003321319672298
Root 5 not converged, maximum delta is 0.002695794527762
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002358901741221
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 3.297414287517400 Change is -0.001319015917548
Root 2 : 9.192459916548527 Change is -0.001271885458883
Root 3 : 11.504012597265970 Change is -0.001784160747021
Root 4 : 13.408334474237040 Change is -0.001396821387684
Root 5 : 13.705901208348820 Change is -0.000861484902276
Root 6 : 14.267280817513890 Change is -0.000225814718192
Root 7 : 14.267280817524290 Change is -0.000225814718222
Root 8 : 16.137193149103490 Change is -0.000991065228072
Root 9 : 16.928933009835060 Change is -0.000234009461022
Root 10 : 16.928933009850710 Change is -0.000234009461046
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 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 : 3.297410870395693 Change is -0.000003417121707
Root 2 : 9.192459576446350 Change is -0.000000340102176
Root 3 : 11.503982248249670 Change is -0.000030349016304
Root 4 : 13.408315633688840 Change is -0.000018840548201
Root 5 : 13.705897338672260 Change is -0.000003869676568
Root 6 : 14.267280817513810 Change is -0.000000000000079
Root 7 : 14.267280817524310 Change is 0.000000000000012
Root 8 : 16.137185916727660 Change is -0.000007232375829
Root 9 : 16.928933009835070 Change is 0.000000000000018
Root 10 : 16.928933009850770 Change is 0.000000000000060
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 1.9745 3.8987 0.8780
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 0.5877 0.3454 0.1366
9 1.3032 -0.4594 0.0000 1.9094 0.7919
10 0.4594 1.3032 0.0000 1.9094 0.7919
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 -0.4347 0.1890 0.3729
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 -0.1415 0.0200 0.0225
9 -0.6265 0.2209 0.0000 0.4413 0.4729
10 -0.2209 -0.6265 0.0000 0.4413 0.4729
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 -0.2817 -0.7992 0.0000
10 0.7992 -0.2817 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 -1.1090 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8260 -0.8260 -0.6736 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 -0.3611 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.7992 0.2817
10 0.0000 0.0000 0.0000 0.0000 -0.2817 -0.7992
<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
9 259.6401 -259.6430 0.0000 -0.0010
10 -259.6430 259.6401 0.0000 -0.0010
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 -0.8584 0.8584 0.5722
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 -0.0832 0.0832 0.0555
9 -0.8165 -0.1015 0.0000 0.9180 0.6120
10 -0.1015 -0.8165 0.0000 0.9180 0.6120
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 3.2974 eV 376.00 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.68615
1A -> 4A 0.16599
1B -> 2B 0.68615
1B -> 4B -0.16599
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.954293568345
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 9.1925 eV 134.88 nm f=0.8780 <S**2>=0.000
1A -> 2A 0.69184
1A -> 4A 0.14341
1B -> 2B 0.69184
1B -> 4B 0.14341
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.5040 eV 107.78 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70439
1B -> 3B 0.70439
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.4083 eV 92.47 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70654
1B -> 3B 0.70654
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.7059 eV 90.46 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.16911
1A -> 4A -0.68368
1B -> 2B 0.16911
1B -> 4B 0.68368
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.2673 eV 86.90 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.43759
1A -> 6A -0.55432
1B -> 5B 0.55436
1B -> 6B -0.43754
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.2673 eV 86.90 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.55432
1A -> 6A 0.43759
1B -> 5B -0.43754
1B -> 6B -0.55436
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 16.1372 eV 76.83 nm f=0.1366 <S**2>=0.000
1A -> 2A 0.14294
1A -> 4A -0.69235
1B -> 2B 0.14294
1B -> 4B -0.69235
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.9289 eV 73.24 nm f=0.7919 <S**2>=0.000
1A -> 5A -0.53515
1A -> 6A 0.46217
1B -> 5B 0.46222
1B -> 6B -0.53511
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.9289 eV 73.24 nm f=0.7919 <S**2>=0.000
1A -> 5A 0.46217
1A -> 6A 0.53515
1B -> 5B 0.53511
1B -> 6B 0.46222
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:00:45 2021, MaxMem= 33554432 cpu: 4.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 18 2.645617
Leave Link 108 at Wed Jan 20 17:00:45 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 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 R1 and R2 ints in memory in canonical form, NReq=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.06629205585517
DIIS: error= 2.86D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.06629205585517 IErMin= 1 ErrMin= 2.86D-03
ErrMax= 2.86D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-04 BMatP= 2.29D-04
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.86D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.621 Goal= None Shift= 0.000
Gap= 1.621 Goal= None Shift= 0.000
GapD= 1.621 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=8.22D-05 MaxDP=1.63D-03 OVMax= 6.37D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.06636344800726 Delta-E= -0.000071392152 Rises=F Damp=F
DIIS: error= 1.02D-04 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.06636344800726 IErMin= 2 ErrMin= 1.02D-04
ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 2.29D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
Coeff-Com: -0.173D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.173D-01 0.102D+01
Gap= 0.353 Goal= None Shift= 0.000
Gap= 0.353 Goal= None Shift= 0.000
RMSDP=6.36D-06 MaxDP=1.48D-04 DE=-7.14D-05 OVMax= 2.73D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.06636365665538 Delta-E= -0.000000208648 Rises=F Damp=F
DIIS: error= 9.14D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.06636365665538 IErMin= 1 ErrMin= 9.14D-06
ErrMax= 9.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-09 BMatP= 3.99D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.353 Goal= None Shift= 0.000
Gap= 0.353 Goal= None Shift= 0.000
RMSDP=6.36D-06 MaxDP=1.48D-04 DE=-2.09D-07 OVMax= 3.24D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.06636365872791 Delta-E= -0.000000002073 Rises=F Damp=F
DIIS: error= 1.13D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.06636365872791 IErMin= 2 ErrMin= 1.13D-06
ErrMax= 1.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-11 BMatP= 3.99D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.131D+00 0.113D+01
Coeff: -0.131D+00 0.113D+01
Gap= 0.353 Goal= None Shift= 0.000
Gap= 0.353 Goal= None Shift= 0.000
RMSDP=1.63D-07 MaxDP=3.22D-06 DE=-2.07D-09 OVMax= 5.16D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.06636365876854 Delta-E= -0.000000000041 Rises=F Damp=F
DIIS: error= 3.76D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.06636365876854 IErMin= 3 ErrMin= 3.76D-08
ErrMax= 3.76D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-14 BMatP= 6.40D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.774D-02-0.866D-01 0.108D+01
Coeff: 0.774D-02-0.866D-01 0.108D+01
Gap= 0.353 Goal= None Shift= 0.000
Gap= 0.353 Goal= None Shift= 0.000
RMSDP=7.70D-09 MaxDP=1.31D-07 DE=-4.06D-11 OVMax= 1.75D-07
SCF Done: E(UBHandHLYP) = -1.06636365877 A.U. after 5 cycles
NFock= 5 Conv=0.77D-08 -V/T= 2.3457
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.924379507314D-01 PE=-2.690035345469D+00 EE= 4.532500155471D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.14737340D+02
**** Warning!!: The largest beta MO coefficient is 0.14737340D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 2.888161031926163
Root 2 : 8.978287823579830
Root 3 : 11.423771045497940
Root 4 : 13.309995281267550
Root 5 : 13.482593214871150
Root 6 : 14.161926597973870
Root 7 : 14.161926597984040
Root 8 : 15.841089005629240
Root 9 : 16.787876608911120
Root 10 : 16.787876608927180
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 0.002683299366571
Root 2 not converged, maximum delta is 0.003569601697323
Root 3 not converged, maximum delta is 0.003182164794683
Root 4 not converged, maximum delta is 0.003664248970443
Root 5 not converged, maximum delta is 0.002935203696111
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001787700059379
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.886992374879368 Change is -0.001168657046795
Root 2 : 8.977119287025920 Change is -0.001168536553912
Root 3 : 11.422171360806140 Change is -0.001599684691793
Root 4 : 13.308695212073090 Change is -0.001300069194459
Root 5 : 13.481978112213210 Change is -0.000615102657934
Root 6 : 14.161606293357270 Change is -0.000320304616604
Root 7 : 14.161606293367460 Change is -0.000320304616586
Root 8 : 15.840473277903700 Change is -0.000615727725539
Root 9 : 16.787687676984120 Change is -0.000188931927003
Root 10 : 16.787687677000150 Change is -0.000188931927027
Iteration 3 Dimension 26 NMult 20 NNew 6
CISAX will form 6 AO SS matrices at one time.
NMat= 6 NSing= 6 JSym2X= 0.
DSYEVD-2 returned Info= 53 IAlg= 4 N= 26 NDim= 26 NE2= 931004 trying DSYEV.
Root 1 has converged.
Root 2 has converged.
Root 3 not converged, maximum delta is 0.001059796433338
Root 4 not converged, maximum delta is 0.001006402058788
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 : 2.886989106878703 Change is -0.000003268000666
Root 2 : 8.977118729381946 Change is -0.000000557643973
Root 3 : 11.422139676696490 Change is -0.000031684109655
Root 4 : 13.308674267434640 Change is -0.000020944638448
Root 5 : 13.481975457483900 Change is -0.000002654729316
Root 6 : 14.161606293357270 Change is -0.000000000000003
Root 7 : 14.161606293367440 Change is -0.000000000000021
Root 8 : 15.840468654850830 Change is -0.000004623052870
Root 9 : 16.787687676984050 Change is -0.000000000000069
Root 10 : 16.787687677000160 Change is 0.000000000000012
Iteration 4 Dimension 28 NMult 26 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 : 2.886989106878686 Change is -0.000000000000017
Root 2 : 8.977118729381852 Change is -0.000000000000094
Root 3 : 11.422138527230640 Change is -0.000001149465853
Root 4 : 13.308674170077690 Change is -0.000000097356948
Root 5 : 13.481975457483950 Change is 0.000000000000051
Root 6 : 14.161606293357260 Change is -0.000000000000009
Root 7 : 14.161606293367410 Change is -0.000000000000021
Root 8 : 15.840468654850820 Change is -0.000000000000009
Root 9 : 16.787687676984060 Change is 0.000000000000009
Root 10 : 16.787687677000130 Change is -0.000000000000036
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 2.0363 4.1465 0.9120
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 0.5687 0.3235 0.1255
9 1.3844 -0.1388 0.0000 1.9359 0.7962
10 0.1388 1.3844 0.0000 1.9359 0.7962
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 -0.4256 0.1811 0.3660
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 -0.1189 0.0141 0.0162
9 -0.6571 0.0659 0.0000 0.4361 0.4712
10 -0.0659 -0.6571 0.0000 0.4361 0.4712
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 -0.0871 -0.8692 0.0000
10 0.8692 -0.0871 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 -1.1259 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8343 -0.8343 -0.6784 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 -0.3147 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.8692 0.0871
10 0.0000 0.0000 0.0000 0.0000 -0.0871 -0.8692
<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 85.3187 -85.3189 0.0000 -0.0001
10 -85.3189 85.3187 0.0000 -0.0001
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 -0.8666 0.8666 0.5777
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 -0.0676 0.0676 0.0451
9 -0.9096 -0.0091 0.0000 0.9188 0.6125
10 -0.0091 -0.9096 0.0000 0.9188 0.6125
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 2.8870 eV 429.46 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.68781
1A -> 4A 0.15926
1B -> 2B 0.68781
1B -> 4B -0.15926
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.960268756661
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 8.9771 eV 138.11 nm f=0.9120 <S**2>=0.000
1A -> 2A 0.69084
1A -> 4A 0.14816
1B -> 2B 0.69084
1B -> 4B 0.14816
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.4221 eV 108.55 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70447
1B -> 3B 0.70447
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.3087 eV 93.16 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70652
1B -> 3B 0.70652
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.4820 eV 91.96 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.16225
1A -> 4A -0.68543
1B -> 2B 0.16225
1B -> 4B 0.68543
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.1616 eV 87.55 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.67942
1A -> 6A 0.19292
1B -> 5B 0.67942
1B -> 6B -0.19293
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1616 eV 87.55 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.19292
1A -> 6A 0.67942
1B -> 5B -0.19293
1B -> 6B -0.67942
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.8405 eV 78.27 nm f=0.1255 <S**2>=0.000
1A -> 2A 0.14771
1A -> 4A -0.69136
1B -> 2B 0.14771
1B -> 4B -0.69136
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.7877 eV 73.85 nm f=0.7962 <S**2>=0.000
1A -> 5A 0.69554
1A -> 6A -0.12736
1B -> 5B 0.69554
1B -> 6B -0.12736
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.7877 eV 73.85 nm f=0.7962 <S**2>=0.000
1A -> 5A 0.12736
1A -> 6A 0.69554
1B -> 5B 0.12736
1B -> 6B 0.69554
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
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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 0.3649497990 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:00:52 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 17:00:52 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.05741606346297
DIIS: error= 2.70D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.05741606346297 IErMin= 1 ErrMin= 2.70D-03
ErrMax= 2.70D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 1.95D-04
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.70D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.603 Goal= None Shift= 0.000
Gap= 1.603 Goal= None Shift= 0.000
GapD= 1.603 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.96D-05 MaxDP=1.62D-03 OVMax= 6.02D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.05747876393850 Delta-E= -0.000062700476 Rises=F Damp=F
DIIS: error= 8.79D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.05747876393850 IErMin= 2 ErrMin= 8.79D-05
ErrMax= 8.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-07 BMatP= 1.95D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.187D-01 0.102D+01
Coeff: -0.187D-01 0.102D+01
Gap= 0.339 Goal= None Shift= 0.000
Gap= 0.339 Goal= None Shift= 0.000
RMSDP=6.40D-06 MaxDP=1.48D-04 DE=-6.27D-05 OVMax= 2.67D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.05747879272231 Delta-E= -0.000000028784 Rises=F Damp=F
DIIS: error= 8.13D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.05747879272231 IErMin= 1 ErrMin= 8.13D-06
ErrMax= 8.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-09 BMatP= 3.47D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.339 Goal= None Shift= 0.000
Gap= 0.339 Goal= None Shift= 0.000
RMSDP=6.40D-06 MaxDP=1.48D-04 DE=-2.88D-08 OVMax= 3.12D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.05747879458762 Delta-E= -0.000000001865 Rises=F Damp=F
DIIS: error= 1.01D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.05747879458762 IErMin= 2 ErrMin= 1.01D-06
ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-11 BMatP= 3.47D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.135D+00 0.113D+01
Coeff: -0.135D+00 0.113D+01
Gap= 0.339 Goal= None Shift= 0.000
Gap= 0.339 Goal= None Shift= 0.000
RMSDP=1.63D-07 MaxDP=3.26D-06 DE=-1.87D-09 OVMax= 4.97D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.05747879462433 Delta-E= -0.000000000037 Rises=F Damp=F
DIIS: error= 3.14D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.05747879462433 IErMin= 3 ErrMin= 3.14D-08
ErrMax= 3.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-14 BMatP= 5.72D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.815D-02-0.858D-01 0.108D+01
Coeff: 0.815D-02-0.858D-01 0.108D+01
Gap= 0.339 Goal= None Shift= 0.000
Gap= 0.339 Goal= None Shift= 0.000
RMSDP=6.88D-09 MaxDP=1.17D-07 DE=-3.67D-11 OVMax= 1.49D-07
SCF Done: E(UBHandHLYP) = -1.05747879462 A.U. after 5 cycles
NFock= 5 Conv=0.69D-08 -V/T= 2.3528
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.817179326688D-01 PE=-2.648504957103D+00 EE= 4.443584307825D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.13992620D+02
**** Warning!!: The largest beta MO coefficient is 0.13992620D+02
Leave Link 801 at Wed Jan 20 17:00:54 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 2.501709998627968
Root 2 : 8.775749318242640
Root 3 : 11.348531644543610
Root 4 : 13.216353841034910
Root 5 : 13.275019526311520
Root 6 : 14.068997913965610
Root 7 : 14.068997913974530
Root 8 : 15.566023081685000
Root 9 : 16.658415306950640
Root 10 : 16.658415306961890
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 0.002435414098076
Root 2 not converged, maximum delta is 0.003389378490601
Root 3 not converged, maximum delta is 0.003115613421314
Root 4 not converged, maximum delta is 0.003931813305820
Root 5 not converged, maximum delta is 0.003057808072609
Root 6 not converged, maximum delta is 0.002214961774336
Root 7 not converged, maximum delta is 0.002214961774330
Root 8 not converged, maximum delta is 0.001515198828686
Root 9 not converged, maximum delta is 0.001036811585011
Root 10 not converged, maximum delta is 0.001036811585071
Excitation Energies [eV] at current iteration:
Root 1 : 2.500394170140573 Change is -0.001315828487395
Root 2 : 8.774690039624476 Change is -0.001059278618164
Root 3 : 11.347073188576030 Change is -0.001458455967582
Root 4 : 13.215161854956140 Change is -0.001191986078767
Root 5 : 13.274394020383930 Change is -0.000625505927591
Root 6 : 14.068688440122470 Change is -0.000309473843141
Root 7 : 14.068688440131450 Change is -0.000309473843081
Root 8 : 15.565589431553470 Change is -0.000433650131532
Root 9 : 16.657980010961340 Change is -0.000435295989297
Root 10 : 16.657980010972650 Change is -0.000435295989236
Iteration 3 Dimension 30 NMult 20 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 0.001128571961384
Root 4 not converged, maximum delta is 0.001052104398024
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 : 2.500390288251104 Change is -0.000003881889469
Root 2 : 8.774688918849844 Change is -0.000001120774633
Root 3 : 11.347040720732420 Change is -0.000032467843609
Root 4 : 13.215139475338590 Change is -0.000022379617551
Root 5 : 13.274391423512550 Change is -0.000002596871372
Root 6 : 14.068688175627610 Change is -0.000000264494866
Root 7 : 14.068688175636450 Change is -0.000000264494999
Root 8 : 15.565586597713640 Change is -0.000002833839827
Root 9 : 16.657979752563110 Change is -0.000000258398231
Root 10 : 16.657979752574470 Change is -0.000000258398189
Iteration 4 Dimension 32 NMult 30 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 0.001043579360351
Root 7 not converged, maximum delta is 0.001043579360351
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.500390288251086 Change is -0.000000000000018
Root 2 : 8.774688918849849 Change is 0.000000000000006
Root 3 : 11.347039449090150 Change is -0.000001271642277
Root 4 : 13.215139373163210 Change is -0.000000102175383
Root 5 : 13.274391423512550 Change is -0.000000000000006
Root 6 : 14.068688175627590 Change is -0.000000000000012
Root 7 : 14.068688175636510 Change is 0.000000000000066
Root 8 : 15.565586597713650 Change is 0.000000000000012
Root 9 : 16.657979752563080 Change is -0.000000000000030
Root 10 : 16.657979752574410 Change is -0.000000000000060
Convergence on energies, max DE= 1.27D-06.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 2.0977 4.4005 0.9460
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 0.5504 0.3030 0.1155
9 1.3296 -0.4390 0.0000 1.9605 0.8001
10 0.4390 1.3296 0.0000 1.9605 0.8001
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 -0.4160 0.1731 0.3578
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 -0.0976 0.0095 0.0111
9 -0.6234 0.2058 0.0000 0.4310 0.4694
10 -0.2058 -0.6234 0.0000 0.4310 0.4694
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 -0.2820 -0.8541 0.0000
10 0.8541 -0.2820 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 -1.1400 0.0000 0.0000 0.0000
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4 -0.8419 -0.8419 -0.6830 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 -0.2674 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.8541 0.2820
10 0.0000 0.0000 0.0000 0.0000 -0.2820 -0.8541
<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
9 265.1606 -265.1605 0.0000 0.0000
10 -265.1605 265.1606 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 -0.8727 0.8727 0.5818
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 -0.0537 0.0537 0.0358
9 -0.8289 -0.0904 0.0000 0.9192 0.6128
10 -0.0904 -0.8289 0.0000 0.9192 0.6128
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 2.5004 eV 495.86 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.68931
1A -> 4A 0.15287
1B -> 2B 0.68931
1B -> 4B -0.15287
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.965591138301
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 8.7747 eV 141.30 nm f=0.9460 <S**2>=0.000
1A -> 2A 0.68995
1A -> 4A 0.15228
1B -> 2B 0.68995
1B -> 4B 0.15228
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.3470 eV 109.27 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70455
1B -> 3B 0.70455
Excited state symmetry could not be determined.
Excited State 4: 1.000-?Sym 13.2151 eV 93.82 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70649
1B -> 3B 0.70649
Excited state symmetry could not be determined.
Excited State 5: 3.000-?Sym 13.2744 eV 93.40 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.15574
1A -> 4A -0.68703
1B -> 2B 0.15574
1B -> 4B 0.68703
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 14.0687 eV 88.13 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.64204
1A -> 6A -0.29442
1B -> 5B 0.62978
1B -> 6B 0.31980
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.0687 eV 88.13 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.29442
1A -> 6A 0.64204
1B -> 5B 0.31980
1B -> 6B -0.62978
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.5656 eV 79.65 nm f=0.1155 <S**2>=0.000
1A -> 2A 0.15186
1A -> 4A -0.69047
1B -> 2B 0.15186
1B -> 4B -0.69047
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.6580 eV 74.43 nm f=0.8001 <S**2>=0.000
1A -> 5A 0.67574
1A -> 6A 0.20825
1B -> 5B 0.66689
1B -> 6B 0.23505
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.6580 eV 74.43 nm f=0.8001 <S**2>=0.000
1A -> 5A -0.20825
1A -> 6A 0.67574
1B -> 5B -0.23505
1B -> 6B 0.66689
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 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
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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 0.3527848057 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 9.05D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:01:00 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 17:01:00 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.04878306254824
DIIS: error= 2.54D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04878306254824 IErMin= 1 ErrMin= 2.54D-03
ErrMax= 2.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-04 BMatP= 1.66D-04
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.54D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.594 Goal= None Shift= 0.000
Gap= 1.594 Goal= None Shift= 0.000
GapD= 1.594 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.69D-05 MaxDP=1.61D-03 OVMax= 5.68D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.04883817835569 Delta-E= -0.000055115807 Rises=F Damp=F
DIIS: error= 7.50D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04883817835569 IErMin= 2 ErrMin= 7.50D-05
ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 1.66D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.200D-01 0.102D+01
Coeff: -0.200D-01 0.102D+01
Gap= 0.325 Goal= None Shift= 0.000
Gap= 0.325 Goal= None Shift= 0.000
RMSDP=6.39D-06 MaxDP=1.48D-04 DE=-5.51D-05 OVMax= 2.60D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.04883851666969 Delta-E= -0.000000338314 Rises=F Damp=F
DIIS: error= 7.32D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04883851666969 IErMin= 1 ErrMin= 7.32D-06
ErrMax= 7.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-09 BMatP= 2.81D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.325 Goal= None Shift= 0.000
Gap= 0.325 Goal= None Shift= 0.000
RMSDP=6.39D-06 MaxDP=1.48D-04 DE=-3.38D-07 OVMax= 2.98D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.04883851833164 Delta-E= -0.000000001662 Rises=F Damp=F
DIIS: error= 9.00D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04883851833164 IErMin= 2 ErrMin= 9.00D-07
ErrMax= 9.00D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-11 BMatP= 2.81D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.147D+00 0.115D+01
Coeff: -0.147D+00 0.115D+01
Gap= 0.325 Goal= None Shift= 0.000
Gap= 0.325 Goal= None Shift= 0.000
RMSDP=1.64D-07 MaxDP=3.30D-06 DE=-1.66D-09 OVMax= 4.82D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.04883851836475 Delta-E= -0.000000000033 Rises=F Damp=F
DIIS: error= 2.45D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.04883851836475 IErMin= 3 ErrMin= 2.45D-08
ErrMax= 2.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-14 BMatP= 5.06D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-01-0.971D-01 0.109D+01
Coeff: 0.113D-01-0.971D-01 0.109D+01
Gap= 0.325 Goal= None Shift= 0.000
Gap= 0.325 Goal= None Shift= 0.000
RMSDP=4.78D-09 MaxDP=8.00D-08 DE=-3.31D-11 OVMax= 9.20D-08
SCF Done: E(UBHandHLYP) = -1.04883851836 A.U. after 5 cycles
NFock= 5 Conv=0.48D-08 -V/T= 2.3581
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.722584020323D-01 PE=-2.609730898459D+00 EE= 4.358491723352D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.13321665D+02
**** Warning!!: The largest beta MO coefficient is 0.13321665D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 2.137698617004911
Root 2 : 8.585796944357320
Root 3 : 11.279395104342160
Root 4 : 13.082475313055440
Root 5 : 13.128305606649150
Root 6 : 13.987944187027890
Root 7 : 13.987944187040100
Root 8 : 15.311727640588200
Root 9 : 16.539565385709180
Root 10 : 16.539565385724490
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 0.002214209265542
Root 2 not converged, maximum delta is 0.003243456556835
Root 3 not converged, maximum delta is 0.003088865433380
Root 4 not converged, maximum delta is 0.003125806335210
Root 5 not converged, maximum delta is 0.004180269135518
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001681034933692
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 2.136503706033096 Change is -0.001194910971816
Root 2 : 8.584832104816988 Change is -0.000964839540332
Root 3 : 11.278101049331380 Change is -0.001294055010775
Root 4 : 13.081816539790680 Change is -0.000658773264762
Root 5 : 13.127230138800530 Change is -0.001075467848620
Root 6 : 13.987633369533520 Change is -0.000310817494362
Root 7 : 13.987633369545710 Change is -0.000310817494386
Root 8 : 15.311245353749690 Change is -0.000482286838512
Root 9 : 16.539146729625550 Change is -0.000418656083630
Root 10 : 16.539146729640840 Change is -0.000418656083660
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 has converged.
Root 3 not converged, maximum delta is 0.001235583438179
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001081169828999
Root 6 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.001081722260180
Root 10 not converged, maximum delta is 0.001081722260173
Excitation Energies [eV] at current iteration:
Root 1 : 2.136500549041666 Change is -0.000003156991429
Root 2 : 8.584828269873611 Change is -0.000003834943375
Root 3 : 11.278066145264970 Change is -0.000034904066409
Root 4 : 13.081814059664370 Change is -0.000002480126314
Root 5 : 13.127206752254470 Change is -0.000023386546055
Root 6 : 13.987633369533530 Change is 0.000000000000006
Root 7 : 13.987633369545730 Change is 0.000000000000018
Root 8 : 15.311242940592840 Change is -0.000002413156849
Root 9 : 16.539146729625560 Change is 0.000000000000012
Root 10 : 16.539146729640890 Change is 0.000000000000054
Iteration 4 Dimension 30 NMult 26 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 0.012636485954842
Root 7 not converged, maximum delta is 0.012636485954847
Root 8 has converged.
Root 9 not converged, maximum delta is 0.001128560431873
Root 10 not converged, maximum delta is 0.001128560431872
Excitation Energies [eV] at current iteration:
Root 1 : 2.136500549041660 Change is -0.000000000000006
Root 2 : 8.584828269873618 Change is 0.000000000000006
Root 3 : 11.278064738011890 Change is -0.000001407253086
Root 4 : 13.081814059664350 Change is -0.000000000000012
Root 5 : 13.127206648795340 Change is -0.000000103459133
Root 6 : 13.987633363948260 Change is -0.000000005585271
Root 7 : 13.987633363960460 Change is -0.000000005585264
Root 8 : 15.311242940592800 Change is -0.000000000000036
Root 9 : 16.539146345439680 Change is -0.000000384185885
Root 10 : 16.539146345454990 Change is -0.000000384185897
Iteration 5 Dimension 32 NMult 30 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
DSYEVD-2 returned Info= 65 IAlg= 4 N= 32 NDim= 32 NE2= 756440 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 0.012336679704927
Root 7 not converged, maximum delta is 0.012336679704921
Root 8 has converged.
Root 9 not converged, maximum delta is 0.001397276042869
Root 10 not converged, maximum delta is 0.001397276042864
Excitation Energies [eV] at current iteration:
Root 1 : 2.136500549041640 Change is -0.000000000000020
Root 2 : 8.584828269873602 Change is -0.000000000000017
Root 3 : 11.278064738011880 Change is -0.000000000000006
Root 4 : 13.081814059664350 Change is -0.000000000000002
Root 5 : 13.127206648795300 Change is -0.000000000000039
Root 6 : 13.987633195944960 Change is -0.000000168003295
Root 7 : 13.987633195957150 Change is -0.000000168003313
Root 8 : 15.311242940592790 Change is -0.000000000000009
Root 9 : 16.539146345435450 Change is -0.000000000004229
Root 10 : 16.539146345450750 Change is -0.000000000004242
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 2.1589 4.6609 0.9803
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 0.5329 0.2840 0.1065
9 1.4076 -0.0433 0.0000 1.9832 0.8036
10 0.0433 1.4076 0.0000 1.9832 0.8036
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 -0.4062 0.1650 0.3487
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 -0.0774 0.0060 0.0071
9 -0.6525 0.0201 0.0000 0.4261 0.4674
10 -0.0201 -0.6525 0.0000 0.4261 0.4674
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 -0.0285 -0.9248 0.0000
10 0.9248 -0.0285 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 -1.1514 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 -0.8489 -0.8489 -0.6874 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 -0.2195 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.9248 0.0285
10 0.0000 0.0000 0.0000 0.0000 -0.0285 -0.9248
<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 28.3215 -28.3216 0.0000 0.0000
10 -28.3216 28.3215 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 -0.8769 0.8769 0.5846
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 -0.0413 0.0413 0.0275
9 -0.9184 -0.0009 0.0000 0.9193 0.6129
10 -0.0009 -0.9184 0.0000 0.9193 0.6129
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 2.1365 eV 580.31 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69068
1A -> 4A 0.14685
1B -> 2B 0.69068
1B -> 4B -0.14685
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.970323564476
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 8.5848 eV 144.42 nm f=0.9803 <S**2>=0.000
1A -> 2A 0.68915
1A -> 4A 0.15587
1B -> 2B 0.68915
1B -> 4B 0.15587
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.2781 eV 109.93 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70464
1B -> 3B 0.70464
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 13.0818 eV 94.78 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.14961
1A -> 4A -0.68847
1B -> 2B 0.14961
1B -> 4B 0.68847
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 13.1272 eV 94.45 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70646
1B -> 3B 0.70646
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.9876 eV 88.64 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.50290
1A -> 6A 0.49603
1B -> 5B 0.17432
1B -> 6B 0.68452
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9876 eV 88.64 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.49603
1A -> 6A 0.50290
1B -> 5B -0.68452
1B -> 6B 0.17432
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.3112 eV 80.98 nm f=0.1065 <S**2>=0.000
1A -> 2A 0.15547
1A -> 4A -0.68967
1B -> 2B 0.15547
1B -> 4B -0.68967
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.5391 eV 74.96 nm f=0.8036 <S**2>=0.000
1A -> 5A 0.56441
1A -> 6A -0.42596
1B -> 5B 0.26318
1B -> 6B 0.65630
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.5391 eV 74.96 nm f=0.8036 <S**2>=0.000
1A -> 5A 0.42596
1A -> 6A 0.56441
1B -> 5B 0.65630
1B -> 6B -0.26318
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 21 2.929076
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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 1.550000( 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
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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 0.3414046507 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 9.89D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.04040889831816
DIIS: error= 2.37D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04040889831816 IErMin= 1 ErrMin= 2.37D-03
ErrMax= 2.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-04 BMatP= 1.42D-04
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.37D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.595 Goal= None Shift= 0.000
Gap= 1.595 Goal= None Shift= 0.000
GapD= 1.595 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.43D-05 MaxDP=1.59D-03 OVMax= 5.37D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.04045739390418 Delta-E= -0.000048495586 Rises=F Damp=F
DIIS: error= 6.37D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04045739390418 IErMin= 2 ErrMin= 6.37D-05
ErrMax= 6.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-07 BMatP= 1.42D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.211D-01 0.102D+01
Coeff: -0.211D-01 0.102D+01
Gap= 0.312 Goal= None Shift= 0.000
Gap= 0.312 Goal= None Shift= 0.000
RMSDP=6.33D-06 MaxDP=1.47D-04 DE=-4.85D-05 OVMax= 2.54D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.04045812259908 Delta-E= -0.000000728695 Rises=F Damp=F
DIIS: error= 6.81D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.04045812259908 IErMin= 1 ErrMin= 6.81D-06
ErrMax= 6.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 2.33D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.312 Goal= None Shift= 0.000
Gap= 0.312 Goal= None Shift= 0.000
RMSDP=6.33D-06 MaxDP=1.47D-04 DE=-7.29D-07 OVMax= 2.86D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.04045812408821 Delta-E= -0.000000001489 Rises=F Damp=F
DIIS: error= 8.15D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.04045812408821 IErMin= 2 ErrMin= 8.15D-07
ErrMax= 8.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-11 BMatP= 2.33D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.154D+00 0.115D+01
Coeff: -0.154D+00 0.115D+01
Gap= 0.312 Goal= None Shift= 0.000
Gap= 0.312 Goal= None Shift= 0.000
RMSDP=1.65D-07 MaxDP=3.34D-06 DE=-1.49D-09 OVMax= 4.65D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.04045812411800 Delta-E= -0.000000000030 Rises=F Damp=F
DIIS: error= 2.16D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.04045812411800 IErMin= 3 ErrMin= 2.16D-08
ErrMax= 2.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-14 BMatP= 4.43D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.128D-01-0.102D+00 0.109D+01
Coeff: 0.128D-01-0.102D+00 0.109D+01
Gap= 0.312 Goal= None Shift= 0.000
Gap= 0.312 Goal= None Shift= 0.000
RMSDP=3.40D-09 MaxDP=5.69D-08 DE=-2.98D-11 OVMax= 6.07D-08
SCF Done: E(UBHandHLYP) = -1.04045812412 A.U. after 5 cycles
NFock= 5 Conv=0.34D-08 -V/T= 2.3619
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.639486341227D-01 PE=-2.573512094089D+00 EE= 4.277006851452D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12740278D+02
**** Warning!!: The largest beta MO coefficient is 0.12740278D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 1.795068457693435
Root 2 : 8.408026924045840
Root 3 : 11.215733507368950
Root 4 : 12.903879117805120
Root 5 : 13.045631810298290
Root 6 : 13.917973757604150
Root 7 : 13.917973757614320
Root 8 : 15.076582921969000
Root 9 : 16.431064361273400
Root 10 : 16.431064361285930
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 0.002010570768543
Root 2 not converged, maximum delta is 0.003053611318319
Root 3 not converged, maximum delta is 0.003011909921924
Root 4 not converged, maximum delta is 0.003132808560764
Root 5 not converged, maximum delta is 0.004281333286470
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001823993689695
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.794169413247843 Change is -0.000899044445592
Root 2 : 8.407185971425125 Change is -0.000840952620714
Root 3 : 11.214648069577500 Change is -0.001085437791454
Root 4 : 12.903039945600740 Change is -0.000839172204373
Root 5 : 13.044447687718470 Change is -0.001184122579821
Root 6 : 13.917662380686820 Change is -0.000311376917331
Root 7 : 13.917662380696960 Change is -0.000311376917362
Root 8 : 15.076132686929480 Change is -0.000450235039511
Root 9 : 16.430665824764670 Change is -0.000398536508731
Root 10 : 16.430665824777210 Change is -0.000398536508719
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 has converged.
Root 3 not converged, maximum delta is 0.001337140359657
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001216431385830
Root 6 not converged, maximum delta is 0.001776875966784
Root 7 not converged, maximum delta is 0.001776875966782
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.794167301294918 Change is -0.000002111952925
Root 2 : 8.407163155156166 Change is -0.000022816268959
Root 3 : 11.214611278978720 Change is -0.000036790598776
Root 4 : 12.903037129519940 Change is -0.000002816080803
Root 5 : 13.044419868972300 Change is -0.000027818746177
Root 6 : 13.917662380686810 Change is -0.000000000000006
Root 7 : 13.917662380696970 Change is 0.000000000000012
Root 8 : 15.076130072551960 Change is -0.000002614377527
Root 9 : 16.430665824764680 Change is 0.000000000000012
Root 10 : 16.430665824777200 Change is -0.000000000000012
Iteration 4 Dimension 30 NMult 26 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 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.794167301294894 Change is -0.000000000000024
Root 2 : 8.407163155156155 Change is -0.000000000000012
Root 3 : 11.214609843241530 Change is -0.000001435737195
Root 4 : 12.903037129519930 Change is -0.000000000000012
Root 5 : 13.044419719484360 Change is -0.000000149487933
Root 6 : 13.917662135660430 Change is -0.000000245026381
Root 7 : 13.917662135670620 Change is -0.000000245026351
Root 8 : 15.076130072551980 Change is 0.000000000000024
Root 9 : 16.430665820815460 Change is -0.000000003949216
Root 10 : 16.430665820828050 Change is -0.000000003949149
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 2.2199 4.9278 1.0150
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 0.5164 0.2667 0.0985
9 1.4038 -0.1831 0.0000 2.0042 0.8068
10 0.1831 1.4038 0.0000 2.0042 0.8068
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 -0.3961 0.1569 0.3386
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 -0.0584 0.0034 0.0041
9 -0.6437 0.0840 0.0000 0.4214 0.4653
10 -0.0840 -0.6437 0.0000 0.4214 0.4653
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 -0.1230 -0.9428 0.0000
10 0.9428 -0.1230 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 -1.1603 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 -0.8552 -0.8552 -0.6918 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 -0.1712 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.9428 0.1230
10 0.0000 0.0000 0.0000 0.0000 -0.1230 -0.9428
<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
9 122.0892 -122.0864 0.0000 0.0009
10 -122.0864 122.0892 0.0000 0.0009
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 -0.8794 0.8794 0.5863
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 -0.0302 0.0302 0.0201
9 -0.9037 -0.0154 0.0000 0.9191 0.6127
10 -0.0154 -0.9037 0.0000 0.9191 0.6127
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 1.7942 eV 691.04 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69191
1A -> 4A 0.14121
1B -> 2B 0.69191
1B -> 4B -0.14121
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.974523686146
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 8.4072 eV 147.47 nm f=1.0150 <S**2>=0.000
1A -> 2A 0.68844
1A -> 4A 0.15900
1B -> 2B 0.68844
1B -> 4B 0.15900
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.2146 eV 110.56 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70473
1B -> 3B 0.70473
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.9030 eV 96.09 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.14387
1A -> 4A -0.68977
1B -> 2B 0.14387
1B -> 4B 0.68977
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 13.0444 eV 95.05 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70643
1B -> 3B 0.70643
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.9177 eV 89.08 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70641
1B -> 5B 0.70641
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9177 eV 89.08 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70641
1B -> 6B -0.70641
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 15.0761 eV 82.24 nm f=0.0985 <S**2>=0.000
1A -> 2A 0.15861
1A -> 4A -0.68896
1B -> 2B 0.15861
1B -> 4B -0.68896
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.4307 eV 75.46 nm f=0.8068 <S**2>=0.000
1A -> 6A 0.70704
1B -> 5B 0.70704
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.4307 eV 75.46 nm f=0.8068 <S**2>=0.000
1A -> 5A 0.70704
1B -> 6B 0.70704
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 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.07D-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 17:01:19 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 17:01:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 R1 and R2 ints in memory in canonical form, NReq=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.03230429963550
DIIS: error= 2.21D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.03230429963550 IErMin= 1 ErrMin= 2.21D-03
ErrMax= 2.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.20D-04
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.605 Goal= None Shift= 0.000
Gap= 1.605 Goal= None Shift= 0.000
GapD= 1.605 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=7.19D-05 MaxDP=1.57D-03 OVMax= 5.08D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.03234701420173 Delta-E= -0.000042714566 Rises=F Damp=F
DIIS: error= 6.21D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.03234701420173 IErMin= 2 ErrMin= 6.21D-05
ErrMax= 6.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-07 BMatP= 1.20D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.221D-01 0.102D+01
Coeff: -0.221D-01 0.102D+01
Gap= 0.300 Goal= None Shift= 0.000
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=6.25D-06 MaxDP=1.45D-04 DE=-4.27D-05 OVMax= 2.47D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.03234762829684 Delta-E= -0.000000614095 Rises=F Damp=F
DIIS: error= 6.27D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.03234762829684 IErMin= 1 ErrMin= 6.27D-06
ErrMax= 6.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 2.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.300 Goal= None Shift= 0.000
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=6.25D-06 MaxDP=1.45D-04 DE=-6.14D-07 OVMax= 2.76D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.03234762964828 Delta-E= -0.000000001351 Rises=F Damp=F
DIIS: error= 7.40D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.03234762964828 IErMin= 2 ErrMin= 7.40D-07
ErrMax= 7.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-11 BMatP= 2.05D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.155D+00 0.115D+01
Coeff: -0.155D+00 0.115D+01
Gap= 0.300 Goal= None Shift= 0.000
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=1.64D-07 MaxDP=3.39D-06 DE=-1.35D-09 OVMax= 4.47D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.03234762967512 Delta-E= -0.000000000027 Rises=F Damp=F
DIIS: error= 2.16D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.03234762967512 IErMin= 3 ErrMin= 2.16D-08
ErrMax= 2.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-14 BMatP= 3.92D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.130D-01-0.101D+00 0.109D+01
Coeff: 0.130D-01-0.101D+00 0.109D+01
Gap= 0.300 Goal= None Shift= 0.000
Gap= 0.300 Goal= None Shift= 0.000
RMSDP=2.80D-09 MaxDP=4.78D-08 DE=-2.68D-11 OVMax= 5.18D-08
SCF Done: E(UBHandHLYP) = -1.03234762968 A.U. after 5 cycles
NFock= 5 Conv=0.28D-08 -V/T= 2.3643
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.566879381448D-01 PE=-2.539664639579D+00 EE= 4.198933163903D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12569136D+02
**** Warning!!: The largest beta MO coefficient is 0.12569136D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 1.472931824971051
Root 2 : 8.242049685594111
Root 3 : 11.157227320954210
Root 4 : 12.737650677177790
Root 5 : 12.967599129760180
Root 6 : 13.858335326030320
Root 7 : 13.858335326040740
Root 8 : 14.859392060640620
Root 9 : 16.332335885792370
Root 10 : 16.332335885803090
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 0.001824039668375
Root 2 not converged, maximum delta is 0.001429251175123
Root 3 not converged, maximum delta is 0.002867094859465
Root 4 not converged, maximum delta is 0.003171838995641
Root 5 not converged, maximum delta is 0.004423580263605
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001895736569673
Root 9 not converged, maximum delta is 0.001345896626490
Root 10 not converged, maximum delta is 0.001345896626450
Excitation Energies [eV] at current iteration:
Root 1 : 1.472229284423465 Change is -0.000702540547586
Root 2 : 8.241560799234710 Change is -0.000488886359401
Root 3 : 11.156146022360570 Change is -0.001081298593642
Root 4 : 12.736967267658640 Change is -0.000683409519150
Root 5 : 12.966437540090790 Change is -0.001161589669389
Root 6 : 13.858089425033830 Change is -0.000245900996489
Root 7 : 13.858089425044250 Change is -0.000245900996489
Root 8 : 14.858963637379740 Change is -0.000428423260871
Root 9 : 16.332108194569310 Change is -0.000227691223058
Root 10 : 16.332108194580130 Change is -0.000227691222961
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 0.001313200496764
Root 3 not converged, maximum delta is 0.001455713191219
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001300289558847
Root 6 not converged, maximum delta is 0.001316571313856
Root 7 not converged, maximum delta is 0.001316571313856
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.472227598760274 Change is -0.000001685663190
Root 2 : 8.241286170736608 Change is -0.000274628498101
Root 3 : 11.156107472921910 Change is -0.000038549438662
Root 4 : 12.736965041492290 Change is -0.000002226166350
Root 5 : 12.966407103340450 Change is -0.000030436750336
Root 6 : 13.858089425033800 Change is -0.000000000000030
Root 7 : 13.858089425044300 Change is 0.000000000000048
Root 8 : 14.858960908875170 Change is -0.000002728504573
Root 9 : 16.332107615937080 Change is -0.000000578632229
Root 10 : 16.332107615947680 Change is -0.000000578632440
Iteration 4 Dimension 33 NMult 28 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 0.001549282002414
Root 7 not converged, maximum delta is 0.001549282002415
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.472227598760268 Change is -0.000000000000006
Root 2 : 8.241285429229576 Change is -0.000000741507033
Root 3 : 11.156105935436190 Change is -0.000001537485719
Root 4 : 12.736965041492280 Change is -0.000000000000006
Root 5 : 12.966406945926680 Change is -0.000000157413778
Root 6 : 13.858088981486230 Change is -0.000000443547575
Root 7 : 13.858088981496580 Change is -0.000000443547714
Root 8 : 14.858960908052550 Change is -0.000000000822625
Root 9 : 16.332107615937080 Change is 0.000000000000000
Root 10 : 16.332107615947710 Change is 0.000000000000024
Convergence on energies, max DE= 1.54D-06.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 2.2806 5.2012 1.0502
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 0.5010 0.2510 0.0914
9 1.3455 -0.4617 0.0000 2.0236 0.8097
10 0.4617 1.3455 0.0000 2.0236 0.8097
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 -0.3859 0.1490 0.3279
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 -0.0406 0.0016 0.0020
9 -0.6108 0.2096 0.0000 0.4170 0.4632
10 -0.2096 -0.6108 0.0000 0.4170 0.4632
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 -0.3168 -0.9234 0.0000
10 0.9234 -0.3168 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 -1.1669 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 -0.8609 -0.8609 -0.6961 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 -0.1228 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.9234 0.3168
10 0.0000 0.0000 0.0000 0.0000 -0.3168 -0.9234
<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
9 301.4762 -301.4762 0.0000 0.0000
10 -301.4762 301.4762 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 -0.8802 0.8802 0.5868
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 -0.0203 0.0203 0.0136
9 -0.8219 -0.0968 0.0000 0.9186 0.6124
10 -0.0968 -0.8219 0.0000 0.9186 0.6124
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 1.4722 eV 842.15 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69301
1A -> 4A 0.13596
1B -> 2B 0.69301
1B -> 4B -0.13596
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.978244258589
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 8.2413 eV 150.44 nm f=1.0502 <S**2>=0.000
1A -> 2A 0.68781
1A -> 4A 0.16173
1B -> 2B 0.68781
1B -> 4B 0.16173
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.1561 eV 111.14 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70482
1B -> 3B 0.70482
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.7370 eV 97.34 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.13851
1A -> 4A -0.69093
1B -> 2B 0.13851
1B -> 4B 0.69093
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.9664 eV 95.62 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70641
1B -> 3B 0.70641
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.8581 eV 89.47 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.69216
1A -> 6A 0.14136
1B -> 5B 0.69216
1B -> 6B -0.14136
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8581 eV 89.47 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.14136
1A -> 6A 0.69216
1B -> 5B -0.14136
1B -> 6B -0.69216
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.8590 eV 83.44 nm f=0.0914 <S**2>=0.000
1A -> 2A 0.16136
1A -> 4A -0.68832
1B -> 2B 0.16136
1B -> 4B -0.68832
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.3321 eV 75.91 nm f=0.8097 <S**2>=0.000
1A -> 5A 0.67643
1A -> 6A -0.20601
1B -> 5B 0.67643
1B -> 6B -0.20601
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.3321 eV 75.91 nm f=0.8097 <S**2>=0.000
1A -> 5A 0.20601
1A -> 6A 0.67643
1B -> 5B 0.20601
1B -> 6B 0.67643
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 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.14D-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 17:01:27 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 17:01:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.02447520635753
DIIS: error= 2.05D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.02447520635753 IErMin= 1 ErrMin= 2.05D-03
ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-04 BMatP= 1.03D-04
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.05D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.622 Goal= None Shift= 0.000
Gap= 1.622 Goal= None Shift= 0.000
GapD= 1.622 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.97D-05 MaxDP=1.55D-03 OVMax= 4.80D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.02451287942459 Delta-E= -0.000037673067 Rises=F Damp=F
DIIS: error= 5.98D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.02451287942459 IErMin= 2 ErrMin= 5.98D-05
ErrMax= 5.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.03D-04
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.230D-01 0.102D+01
Coeff: -0.230D-01 0.102D+01
Gap= 0.288 Goal= None Shift= 0.000
Gap= 0.288 Goal= None Shift= 0.000
RMSDP=6.16D-06 MaxDP=1.43D-04 DE=-3.77D-05 OVMax= 2.41D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.02451299466398 Delta-E= -0.000000115239 Rises=F Damp=F
DIIS: error= 5.48D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.02451299466398 IErMin= 1 ErrMin= 5.48D-06
ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.88D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.288 Goal= None Shift= 0.000
Gap= 0.288 Goal= None Shift= 0.000
RMSDP=6.16D-06 MaxDP=1.43D-04 DE=-1.15D-07 OVMax= 2.66D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.02451299589907 Delta-E= -0.000000001235 Rises=F Damp=F
DIIS: error= 6.72D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.02451299589907 IErMin= 2 ErrMin= 6.72D-07
ErrMax= 6.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-11 BMatP= 1.88D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.152D+00 0.115D+01
Coeff: -0.152D+00 0.115D+01
Gap= 0.288 Goal= None Shift= 0.000
Gap= 0.288 Goal= None Shift= 0.000
RMSDP=1.63D-07 MaxDP=3.41D-06 DE=-1.24D-09 OVMax= 4.27D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.02451299592339 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 1.94D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.02451299592339 IErMin= 3 ErrMin= 1.94D-08
ErrMax= 1.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-14 BMatP= 3.55D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.112D-01-0.908D-01 0.108D+01
Coeff: 0.112D-01-0.908D-01 0.108D+01
Gap= 0.288 Goal= None Shift= 0.000
Gap= 0.288 Goal= None Shift= 0.000
RMSDP=2.57D-09 MaxDP=4.88D-08 DE=-2.43D-11 OVMax= 5.47D-08
SCF Done: E(UBHandHLYP) = -1.02451299592 A.U. after 5 cycles
NFock= 5 Conv=0.26D-08 -V/T= 2.3653
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.503847196853D-01 PE=-2.508020300788D+00 EE= 4.124091254281D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12551093D+02
**** Warning!!: The largest beta MO coefficient is 0.12551093D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 1.170100046729335
Root 2 : 8.087429024598316
Root 3 : 11.103162001143130
Root 4 : 12.583226954005990
Root 5 : 12.894069237836480
Root 6 : 13.808524255189470
Root 7 : 13.808524255197390
Root 8 : 14.658965378277690
Root 9 : 16.243307757098960
Root 10 : 16.243307757109090
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 0.001652947468934
Root 2 not converged, maximum delta is 0.002359008328561
Root 3 not converged, maximum delta is 0.002658851426257
Root 4 not converged, maximum delta is 0.003185886345669
Root 5 not converged, maximum delta is 0.004550123401749
Root 6 not converged, maximum delta is 0.001052910905571
Root 7 not converged, maximum delta is 0.001052910905584
Root 8 not converged, maximum delta is 0.001991846824236
Root 9 not converged, maximum delta is 0.001442453108671
Root 10 not converged, maximum delta is 0.001442453108593
Excitation Energies [eV] at current iteration:
Root 1 : 1.169530229981653 Change is -0.000569816747681
Root 2 : 8.086771498891476 Change is -0.000657525706840
Root 3 : 11.102112693345920 Change is -0.001049307797208
Root 4 : 12.582601107207620 Change is -0.000625846798376
Root 5 : 12.892960109669990 Change is -0.001109128166496
Root 6 : 13.808284476057580 Change is -0.000239779131889
Root 7 : 13.808284476065480 Change is -0.000239779131907
Root 8 : 14.658489867830740 Change is -0.000475510446954
Root 9 : 16.243072365325460 Change is -0.000235391773503
Root 10 : 16.243072365335600 Change is -0.000235391773491
Iteration 3 Dimension 30 NMult 20 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 0.001589227157968
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001371684689979
Root 6 not converged, maximum delta is 0.003013245942914
Root 7 not converged, maximum delta is 0.003013245942914
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.169528783570026 Change is -0.000001446411628
Root 2 : 8.086755890448904 Change is -0.000015608442573
Root 3 : 11.102071576460010 Change is -0.000041116885913
Root 4 : 12.582598975336060 Change is -0.000002131871556
Root 5 : 12.892927673359770 Change is -0.000032436310219
Root 6 : 13.808283737818690 Change is -0.000000738238887
Root 7 : 13.808283737826660 Change is -0.000000738238827
Root 8 : 14.658487197387120 Change is -0.000002670443622
Root 9 : 16.243071793777150 Change is -0.000000571548302
Root 10 : 16.243071793787240 Change is -0.000000571548356
Iteration 4 Dimension 32 NMult 30 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 0.001083644898535
Root 7 not converged, maximum delta is 0.001083644898525
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 1.169528783570014 Change is -0.000000000000012
Root 2 : 8.086755890448886 Change is -0.000000000000018
Root 3 : 11.102069987717600 Change is -0.000001588742409
Root 4 : 12.582598975336040 Change is -0.000000000000024
Root 5 : 12.892927525011590 Change is -0.000000148348180
Root 6 : 13.808283737818810 Change is 0.000000000000115
Root 7 : 13.808283737826720 Change is 0.000000000000060
Root 8 : 14.658487197387160 Change is 0.000000000000042
Root 9 : 16.243071793777120 Change is -0.000000000000030
Root 10 : 16.243071793787310 Change is 0.000000000000073
Convergence on energies, max DE= 1.59D-06.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 3 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 2.3412 5.4812 1.0860
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 0.4868 0.2369 0.0851
9 1.3346 -0.5099 0.0000 2.0413 0.8123
10 0.5099 1.3346 0.0000 2.0413 0.8123
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 -0.3757 0.1411 0.3166
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 -0.0239 0.0006 0.0007
9 -0.6002 0.2293 0.0000 0.4128 0.4610
10 -0.2293 -0.6002 0.0000 0.4128 0.4610
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 -0.3575 -0.9357 0.0000
10 0.9357 -0.3575 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 -1.1713 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 -0.8658 -0.8658 -0.7005 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 -0.0744 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.9357 0.3575
10 0.0000 0.0000 0.0000 0.0000 -0.3575 -0.9357
<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
9 337.4303 -337.4303 0.0000 0.0000
10 -337.4303 337.4303 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 -0.8795 0.8795 0.5863
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 -0.0116 0.0116 0.0077
9 -0.8010 -0.1169 0.0000 0.9180 0.6120
10 -0.1169 -0.8010 0.0000 0.9180 0.6120
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 1.1695 eV 1060.12 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69399
1A -> 4A 0.13107
1B -> 2B 0.69399
1B -> 4B -0.13107
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.981533602094
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 8.0868 eV 153.32 nm f=1.0860 <S**2>=0.000
1A -> 2A 0.68724
1A -> 4A 0.16414
1B -> 2B 0.68724
1B -> 4B 0.16414
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.1021 eV 111.68 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70491
1B -> 3B 0.70491
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.5826 eV 98.54 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.13353
1A -> 4A -0.69196
1B -> 2B 0.13353
1B -> 4B 0.69196
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.8929 eV 96.16 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70638
1B -> 3B 0.70638
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.8083 eV 89.79 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.63273
1A -> 6A 0.31429
1B -> 5B 0.63273
1B -> 6B -0.31429
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8083 eV 89.79 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.31429
1A -> 6A 0.63273
1B -> 5B -0.31429
1B -> 6B -0.63273
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.6585 eV 84.58 nm f=0.0851 <S**2>=0.000
1A -> 2A 0.16378
1A -> 4A -0.68776
1B -> 2B 0.16378
1B -> 4B -0.68776
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.2431 eV 76.33 nm f=0.8123 <S**2>=0.000
1A -> 5A 0.62771
1A -> 6A -0.32554
1B -> 5B 0.62771
1B -> 6B -0.32554
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.2431 eV 76.33 nm f=0.8123 <S**2>=0.000
1A -> 5A 0.32554
1A -> 6A 0.62771
1B -> 5B 0.32554
1B -> 6B 0.62771
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:01:35 2021, MaxMem= 33554432 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 24 3.212534
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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 1.700000( 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
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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 0.3112807109 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:01:35 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= 1.21D-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 17:01:36 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:01:36 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 17:01:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.01692386994456
DIIS: error= 1.91D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01692386994456 IErMin= 1 ErrMin= 1.91D-03
ErrMax= 1.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-05 BMatP= 8.78D-05
IDIUse=3 WtCom= 9.81D-01 WtEn= 1.91D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.646 Goal= None Shift= 0.000
Gap= 1.646 Goal= None Shift= 0.000
GapD= 1.646 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.75D-05 MaxDP=1.52D-03 OVMax= 4.54D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.01695715627962 Delta-E= -0.000033286335 Rises=F Damp=F
DIIS: error= 5.71D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01695715627962 IErMin= 2 ErrMin= 5.71D-05
ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 8.78D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.238D-01 0.102D+01
Coeff: -0.238D-01 0.102D+01
Gap= 0.276 Goal= None Shift= 0.000
Gap= 0.276 Goal= None Shift= 0.000
RMSDP=6.09D-06 MaxDP=1.41D-04 DE=-3.33D-05 OVMax= 2.34D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.01695700310387 Delta-E= 0.000000153176 Rises=F Damp=F
DIIS: error= 4.67D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.01695700310387 IErMin= 1 ErrMin= 4.67D-06
ErrMax= 4.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-09 BMatP= 2.15D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.276 Goal= None Shift= 0.000
Gap= 0.276 Goal= None Shift= 0.000
RMSDP=6.09D-06 MaxDP=1.41D-04 DE= 1.53D-07 OVMax= 2.56D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.01695700423951 Delta-E= -0.000000001136 Rises=F Damp=F
DIIS: error= 6.43D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.01695700423951 IErMin= 2 ErrMin= 6.43D-07
ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 2.15D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.120D+00 0.112D+01
Coeff: -0.120D+00 0.112D+01
Gap= 0.276 Goal= None Shift= 0.000
Gap= 0.276 Goal= None Shift= 0.000
RMSDP=1.60D-07 MaxDP=3.29D-06 DE=-1.14D-09 OVMax= 3.98D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.01695700426156 Delta-E= -0.000000000022 Rises=F Damp=F
DIIS: error= 2.77D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.01695700426156 IErMin= 3 ErrMin= 2.77D-08
ErrMax= 2.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.84D-14 BMatP= 3.26D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.484D-02-0.743D-01 0.107D+01
Coeff: 0.484D-02-0.743D-01 0.107D+01
Gap= 0.276 Goal= None Shift= 0.000
Gap= 0.276 Goal= None Shift= 0.000
RMSDP=6.41D-09 MaxDP=1.35D-07 DE=-2.20D-11 OVMax= 1.56D-07
SCF Done: E(UBHandHLYP) = -1.01695700426 A.U. after 5 cycles
NFock= 5 Conv=0.64D-08 -V/T= 2.3651
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.449554338567D-01 PE=-2.478424834962D+00 EE= 4.052316859088D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:01:37 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12534448D+02
**** Warning!!: The largest beta MO coefficient is 0.12534448D+02
Leave Link 801 at Wed Jan 20 17:01:37 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 0.885508461090635
Root 2 : 7.943680551558860
Root 3 : 11.053056192597590
Root 4 : 12.439749587930240
Root 5 : 12.824941569147170
Root 6 : 13.767854808872420
Root 7 : 13.767854808880380
Root 8 : 14.473998190665020
Root 9 : 16.163376102822870
Root 10 : 16.163376102831540
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 0.001518747510883
Root 2 not converged, maximum delta is 0.002298676693542
Root 3 not converged, maximum delta is 0.002473705170266
Root 4 not converged, maximum delta is 0.003208382512415
Root 5 not converged, maximum delta is 0.004629210373217
Root 6 not converged, maximum delta is 0.001663404961841
Root 7 not converged, maximum delta is 0.001663404961839
Root 8 not converged, maximum delta is 0.002068400845722
Root 9 not converged, maximum delta is 0.001490426376479
Root 10 not converged, maximum delta is 0.001490426376442
Excitation Energies [eV] at current iteration:
Root 1 : 0.884945739591010 Change is -0.000562721499625
Root 2 : 7.943116309514622 Change is -0.000564242044238
Root 3 : 11.052183985733380 Change is -0.000872206864205
Root 4 : 12.439024894399760 Change is -0.000724693530483
Root 5 : 12.823922967471170 Change is -0.001018601676003
Root 6 : 13.767640626803720 Change is -0.000214182068696
Root 7 : 13.767640626811690 Change is -0.000214182068696
Root 8 : 14.473510495063140 Change is -0.000487695601882
Root 9 : 16.163133362108630 Change is -0.000242740714231
Root 10 : 16.163133362117320 Change is -0.000242740714225
Iteration 3 Dimension 30 NMult 20 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 0.001626999436651
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001418435114332
Root 6 not converged, maximum delta is 0.001790634772822
Root 7 not converged, maximum delta is 0.001790634772823
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 0.884944672982461 Change is -0.000001066608549
Root 2 : 7.943111128819266 Change is -0.000005180695357
Root 3 : 11.052144917376660 Change is -0.000039068356726
Root 4 : 12.439023155656330 Change is -0.000001738743435
Root 5 : 12.823889659403960 Change is -0.000033308067213
Root 6 : 13.767639752637510 Change is -0.000000874166214
Root 7 : 13.767639752645450 Change is -0.000000874166232
Root 8 : 14.473507587659460 Change is -0.000002907403679
Root 9 : 16.163132828733440 Change is -0.000000533375197
Root 10 : 16.163132828742090 Change is -0.000000533375227
Iteration 4 Dimension 32 NMult 30 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 0.003523513982134
Root 7 not converged, maximum delta is 0.003523513982142
Root 8 has converged.
Root 9 not converged, maximum delta is 0.003440088380231
Root 10 not converged, maximum delta is 0.003440088380223
Excitation Energies [eV] at current iteration:
Root 1 : 0.884944672982515 Change is 0.000000000000054
Root 2 : 7.943111128819253 Change is -0.000000000000012
Root 3 : 11.052143480020700 Change is -0.000001437355957
Root 4 : 12.439023155656320 Change is -0.000000000000006
Root 5 : 12.823889534823270 Change is -0.000000124580687
Root 6 : 13.767639752637560 Change is 0.000000000000054
Root 7 : 13.767639752645490 Change is 0.000000000000036
Root 8 : 14.473507587659500 Change is 0.000000000000036
Root 9 : 16.163132828733470 Change is 0.000000000000030
Root 10 : 16.163132828742120 Change is 0.000000000000030
Convergence on energies, max DE= 1.44D-06.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 2.4017 5.7680 1.1225
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 0.4738 0.2245 0.0796
9 1.3764 -0.4037 0.0000 2.0575 0.8147
10 0.4037 1.3764 0.0000 2.0575 0.8147
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 -0.3653 0.1335 0.3048
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 -0.0081 0.0001 0.0001
9 -0.6135 0.1799 0.0000 0.4088 0.4588
10 -0.1799 -0.6135 0.0000 0.4088 0.4588
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 -0.2890 -0.9855 0.0000
10 0.9855 -0.2890 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 -1.1737 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 -0.8701 -0.8701 -0.7048 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 -0.0262 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -0.9855 0.2890
10 0.0000 0.0000 0.0000 0.0000 -0.2890 -0.9855
<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
9 281.3217 -281.3218 0.0000 0.0000
10 -281.3218 281.3217 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 -0.8774 0.8774 0.5849
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 -0.0039 0.0039 0.0026
9 -0.8445 -0.0726 0.0000 0.9171 0.6114
10 -0.0726 -0.8445 0.0000 0.9171 0.6114
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 0.8849 eV 1401.04 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69488
1A -> 4A 0.12654
1B -> 2B 0.69488
1B -> 4B -0.12654
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.984435884516
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 7.9431 eV 156.09 nm f=1.1225 <S**2>=0.000
1A -> 2A 0.68673
1A -> 4A 0.16628
1B -> 2B 0.68673
1B -> 4B 0.16628
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.0521 eV 112.18 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70501
1B -> 3B 0.70501
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.4390 eV 99.67 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.12890
1A -> 4A -0.69289
1B -> 2B 0.12890
1B -> 4B 0.69289
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.8239 eV 96.68 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70636
1B -> 3B 0.70636
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.7676 eV 90.05 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.20593
1A -> 6A -0.67584
1B -> 5B 0.67584
1B -> 6B 0.20593
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7676 eV 90.05 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.67584
1A -> 6A -0.20593
1B -> 5B 0.20593
1B -> 6B -0.67584
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.4735 eV 85.66 nm f=0.0796 <S**2>=0.000
1A -> 2A 0.16593
1A -> 4A -0.68724
1B -> 2B 0.16593
1B -> 4B -0.68724
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.1631 eV 76.71 nm f=0.8147 <S**2>=0.000
1A -> 5A 0.20020
1A -> 6A 0.67817
1B -> 5B 0.67817
1B -> 6B 0.20020
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.1631 eV 76.71 nm f=0.8147 <S**2>=0.000
1A -> 5A 0.67817
1A -> 6A -0.20020
1B -> 5B -0.20020
1B -> 6B 0.67817
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:01:43 2021, MaxMem= 33554432 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 25 3.307021
Leave Link 108 at Wed Jan 20 17:01:43 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 17:01:43 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 0.3023869763 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:01:43 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= 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 17:01:43 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:01:43 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 17:01:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:01:44 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 R1 and R2 ints in memory in canonical form, NReq=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.00965030122603
DIIS: error= 1.77D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00965030122603 IErMin= 1 ErrMin= 1.77D-03
ErrMax= 1.77D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-05 BMatP= 7.54D-05
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.77D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.673 Goal= None Shift= 0.000
Gap= 1.673 Goal= None Shift= 0.000
GapD= 1.673 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.53D-05 MaxDP=1.49D-03 OVMax= 4.30D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.00967977118274 Delta-E= -0.000029469957 Rises=F Damp=F
DIIS: error= 5.41D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00967977118274 IErMin= 2 ErrMin= 5.41D-05
ErrMax= 5.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-07 BMatP= 7.54D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.246D-01 0.102D+01
Coeff: -0.246D-01 0.102D+01
Gap= 0.266 Goal= None Shift= 0.000
Gap= 0.266 Goal= None Shift= 0.000
RMSDP=6.04D-06 MaxDP=1.38D-04 DE=-2.95D-05 OVMax= 2.27D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.00967981568367 Delta-E= -0.000000044501 Rises=F Damp=F
DIIS: error= 5.79D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00967981568367 IErMin= 1 ErrMin= 5.79D-06
ErrMax= 5.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-09 BMatP= 2.30D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.266 Goal= None Shift= 0.000
Gap= 0.266 Goal= None Shift= 0.000
RMSDP=6.04D-06 MaxDP=1.38D-04 DE=-4.45D-08 OVMax= 2.43D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.00967981671059 Delta-E= -0.000000001027 Rises=F Damp=F
DIIS: error= 6.22D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00967981671059 IErMin= 2 ErrMin= 6.22D-07
ErrMax= 6.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-11 BMatP= 2.30D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.100D+00 0.110D+01
Coeff: -0.100D+00 0.110D+01
Gap= 0.266 Goal= None Shift= 0.000
Gap= 0.266 Goal= None Shift= 0.000
RMSDP=1.57D-07 MaxDP=3.17D-06 DE=-1.03D-09 OVMax= 3.71D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.00967981673031 Delta-E= -0.000000000020 Rises=F Damp=F
DIIS: error= 3.29D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.00967981673031 IErMin= 3 ErrMin= 3.29D-08
ErrMax= 3.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-14 BMatP= 2.95D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.354D-02-0.841D-01 0.108D+01
Coeff: 0.354D-02-0.841D-01 0.108D+01
Gap= 0.266 Goal= None Shift= 0.000
Gap= 0.266 Goal= None Shift= 0.000
RMSDP=8.82D-09 MaxDP=1.86D-07 DE=-1.97D-11 OVMax= 2.14D-07
SCF Done: E(UBHandHLYP) = -1.00967981673 A.U. after 5 cycles
NFock= 5 Conv=0.88D-08 -V/T= 2.3638
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.403234841396D-01 PE=-2.450736170881D+00 EE= 3.983458936735D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:01:45 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12520800D+02
**** Warning!!: The largest beta MO coefficient is 0.12520800D+02
Leave Link 801 at Wed Jan 20 17:01:45 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 0.617767134428844
Root 2 : 7.810400432552403
Root 3 : 11.006780735205540
Root 4 : 12.306106950358750
Root 5 : 12.760248508210560
Root 6 : 13.735780901712050
Root 7 : 13.735780901721410
Root 8 : 14.303379444475890
Root 9 : 16.092064658571860
Root 10 : 16.092064658579990
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 0.001376261741945
Root 2 not converged, maximum delta is 0.002142152848322
Root 3 not converged, maximum delta is 0.002214139692046
Root 4 not converged, maximum delta is 0.003186865336744
Root 5 not converged, maximum delta is 0.004613183313716
Root 6 not converged, maximum delta is 0.001446358044706
Root 7 not converged, maximum delta is 0.001446358044705
Root 8 not converged, maximum delta is 0.002120167707413
Root 9 not converged, maximum delta is 0.001319902558308
Root 10 not converged, maximum delta is 0.001319902558411
Excitation Energies [eV] at current iteration:
Root 1 : 0.617388572119275 Change is -0.000378562309569
Root 2 : 7.809875234018144 Change is -0.000525198534258
Root 3 : 11.006122893689090 Change is -0.000657841516444
Root 4 : 12.305396366141860 Change is -0.000710584216892
Root 5 : 12.759351773491470 Change is -0.000896734719091
Root 6 : 13.735557837966980 Change is -0.000223063745065
Root 7 : 13.735557837976360 Change is -0.000223063745053
Root 8 : 14.302875061155220 Change is -0.000504383320672
Root 9 : 16.091825482287060 Change is -0.000239176284801
Root 10 : 16.091825482295230 Change is -0.000239176284765
Iteration 3 Dimension 30 NMult 20 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 0.001607191247264
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001431323131531
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 : 0.617387796510761 Change is -0.000000775608514
Root 2 : 7.809871808641707 Change is -0.000003425376438
Root 3 : 11.006088411171710 Change is -0.000034482517387
Root 4 : 12.305394028062110 Change is -0.000002338079755
Root 5 : 12.759319160906430 Change is -0.000032612585047
Root 6 : 13.735556900857420 Change is -0.000000937109565
Root 7 : 13.735556900866780 Change is -0.000000937109583
Root 8 : 14.302871720072750 Change is -0.000003341082468
Root 9 : 16.091824968406930 Change is -0.000000513880139
Root 10 : 16.091824968415120 Change is -0.000000513880108
Iteration 4 Dimension 32 NMult 30 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 : 0.617387796510767 Change is 0.000000000000006
Root 2 : 7.809871808641719 Change is 0.000000000000012
Root 3 : 11.006087272681560 Change is -0.000001138490148
Root 4 : 12.305394028062100 Change is -0.000000000000006
Root 5 : 12.759319066578760 Change is -0.000000094327663
Root 6 : 13.735556900857390 Change is -0.000000000000030
Root 7 : 13.735556900866750 Change is -0.000000000000030
Root 8 : 14.302871720072730 Change is -0.000000000000018
Root 9 : 16.091824968406910 Change is -0.000000000000018
Root 10 : 16.091824968415000 Change is -0.000000000000121
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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 2.4620 6.0616 1.1598
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 0.4623 0.2137 0.0749
9 1.4364 -0.0951 0.0000 2.0722 0.8169
10 0.0951 1.4364 0.0000 2.0722 0.8169
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 -0.3550 0.1261 0.2928
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 0.0066 0.0000 0.0001
9 -0.6350 0.0421 0.0000 0.4050 0.4566
10 -0.0421 -0.6350 0.0000 0.4050 0.4566
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 -0.0695 -1.0500 0.0000
10 1.0500 -0.0695 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 -1.1741 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 -0.8738 -0.8738 -0.7088 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 0.0217 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 -1.0500 0.0695
10 0.0000 0.0000 0.0000 0.0000 -0.0695 -1.0500
<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 70.6265 -70.6264 0.0000 0.0000
10 -70.6264 70.6265 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 -0.8741 0.8741 0.5828
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 0.0030 -0.0030 -0.0020
9 -0.9121 -0.0040 0.0000 0.9161 0.6107
10 -0.0040 -0.9121 0.0000 0.9161 0.6107
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 0.6174 eV 2008.21 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69567
1A -> 4A 0.12234
1B -> 2B 0.69567
1B -> 4B -0.12234
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.986991231700
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 7.8099 eV 158.75 nm f=1.1598 <S**2>=0.000
1A -> 2A 0.68626
1A -> 4A 0.16821
1B -> 2B 0.68626
1B -> 4B 0.16821
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 11.0061 eV 112.65 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70512
1B -> 3B 0.70512
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.3054 eV 100.76 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.12462
1A -> 4A -0.69373
1B -> 2B 0.12462
1B -> 4B 0.69373
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.7593 eV 97.17 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70634
1B -> 3B 0.70634
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.7356 eV 90.27 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.31298
1A -> 6A -0.63345
1B -> 5B 0.63345
1B -> 6B -0.31299
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7356 eV 90.27 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.63345
1A -> 6A 0.31298
1B -> 5B -0.31299
1B -> 6B -0.63345
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.3029 eV 86.68 nm f=0.0749 <S**2>=0.000
1A -> 2A 0.16786
1A -> 4A -0.68677
1B -> 2B 0.16786
1B -> 4B -0.68677
Excited state symmetry could not be determined.
Excited State 9: 1.000-?Sym 16.0918 eV 77.05 nm f=0.8169 <S**2>=0.000
1A -> 5A -0.19109
1A -> 6A 0.68079
1B -> 5B 0.68079
1B -> 6B -0.19111
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.0918 eV 77.05 nm f=0.8169 <S**2>=0.000
1A -> 5A 0.68079
1A -> 6A 0.19109
1B -> 5B 0.19111
1B -> 6B 0.68079
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:01:51 2021, MaxMem= 33554432 cpu: 5.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 26 3.401507
Leave Link 108 at Wed Jan 20 17:01:51 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 17:01:51 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:01:51 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 17:01:51 2021, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:01:51 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 17:01:51 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:01:51 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 R1 and R2 ints in memory in canonical form, NReq=8160760.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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= -1.00265308915208
DIIS: error= 1.65D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00265308915208 IErMin= 1 ErrMin= 1.65D-03
ErrMax= 1.65D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-05 BMatP= 6.50D-05
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.65D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.702 Goal= None Shift= 0.000
Gap= 1.702 Goal= None Shift= 0.000
GapD= 1.702 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.31D-05 MaxDP=1.46D-03 OVMax= 4.08D-03
Cycle 2 Pass 0 IDiag 1:
E= -1.00267922772092 Delta-E= -0.000026138569 Rises=F Damp=F
DIIS: error= 5.10D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00267922772092 IErMin= 2 ErrMin= 5.10D-05
ErrMax= 5.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 6.50D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.252D-01 0.103D+01
Coeff: -0.252D-01 0.103D+01
Gap= 0.255 Goal= None Shift= 0.000
Gap= 0.255 Goal= None Shift= 0.000
RMSDP=6.01D-06 MaxDP=1.35D-04 DE=-2.61D-05 OVMax= 2.20D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E= -1.00267953160508 Delta-E= -0.000000303884 Rises=F Damp=F
DIIS: error= 4.29D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1.00267953160508 IErMin= 1 ErrMin= 4.29D-06
ErrMax= 4.29D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-09 BMatP= 1.78D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.255 Goal= None Shift= 0.000
Gap= 0.255 Goal= None Shift= 0.000
RMSDP=6.01D-06 MaxDP=1.35D-04 DE=-3.04D-07 OVMax= 2.28D-05
Cycle 4 Pass 1 IDiag 1:
E= -1.00267953249926 Delta-E= -0.000000000894 Rises=F Damp=F
DIIS: error= 5.78D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1.00267953249926 IErMin= 2 ErrMin= 5.78D-07
ErrMax= 5.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-11 BMatP= 1.78D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.112D+00 0.111D+01
Coeff: -0.112D+00 0.111D+01
Gap= 0.255 Goal= None Shift= 0.000
Gap= 0.255 Goal= None Shift= 0.000
RMSDP=1.54D-07 MaxDP=3.16D-06 DE=-8.94D-10 OVMax= 3.52D-06
Cycle 5 Pass 1 IDiag 1:
E= -1.00267953251649 Delta-E= -0.000000000017 Rises=F Damp=F
DIIS: error= 2.53D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1.00267953251649 IErMin= 3 ErrMin= 2.53D-08
ErrMax= 2.53D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.73D-14 BMatP= 2.55D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.343D-02-0.722D-01 0.107D+01
Coeff: 0.343D-02-0.722D-01 0.107D+01
Gap= 0.255 Goal= None Shift= 0.000
Gap= 0.255 Goal= None Shift= 0.000
RMSDP=6.83D-09 MaxDP=1.46D-07 DE=-1.72D-11 OVMax= 1.63D-07
SCF Done: E(UBHandHLYP) = -1.00267953252 A.U. after 5 cycles
NFock= 5 Conv=0.68D-08 -V/T= 2.3616
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.364186212166D-01 PE=-2.424823249229D+00 EE= 3.917377573899D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:01:52 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12510800D+02
**** Warning!!: The largest beta MO coefficient is 0.12510800D+02
Leave Link 801 at Wed Jan 20 17:01:52 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 0.366113780786836
Root 2 : 7.687058434920582
Root 3 : 10.964198786879800
Root 4 : 12.181639725724340
Root 5 : 12.699923502100520
Root 6 : 13.711722534640010
Root 7 : 13.711722534650840
Root 8 : 14.146014732990570
Root 9 : 16.029033657731360
Root 10 : 16.029033657736000
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 0.001248425420128
Root 2 not converged, maximum delta is 0.001990990040644
Root 3 not converged, maximum delta is 0.001845475866922
Root 4 not converged, maximum delta is 0.003169099191008
Root 5 not converged, maximum delta is 0.004668317141459
Root 6 not converged, maximum delta is 0.001341036306009
Root 7 not converged, maximum delta is 0.001341036306009
Root 8 not converged, maximum delta is 0.002163549671970
Root 9 not converged, maximum delta is 0.001504070762434
Root 10 not converged, maximum delta is 0.001504070762459
Excitation Energies [eV] at current iteration:
Root 1 : 0.365817261617927 Change is -0.000296519168909
Root 2 : 7.686553335988478 Change is -0.000505098932104
Root 3 : 10.963757124084010 Change is -0.000441662795785
Root 4 : 12.180937450943470 Change is -0.000702274780873
Root 5 : 12.699311378495420 Change is -0.000612123605098
Root 6 : 13.711446023614950 Change is -0.000276511025060
Root 7 : 13.711446023625790 Change is -0.000276511025048
Root 8 : 14.145489492616320 Change is -0.000525240374254
Root 9 : 16.028660869827390 Change is -0.000372787903966
Root 10 : 16.028660869832150 Change is -0.000372787903857
Iteration 3 Dimension 30 NMult 20 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 0.001507220170160
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001193153591725
Root 6 not converged, maximum delta is 0.001411459700377
Root 7 not converged, maximum delta is 0.001411459700372
Root 8 has converged.
Root 9 not converged, maximum delta is 0.010228344424100
Root 10 not converged, maximum delta is 0.010228344424097
Excitation Energies [eV] at current iteration:
Root 1 : 0.365816606893524 Change is -0.000000654724403
Root 2 : 7.686550675836204 Change is -0.000002660152273
Root 3 : 10.963729954143610 Change is -0.000027169940396
Root 4 : 12.180934567730610 Change is -0.000002883212856
Root 5 : 12.699285995330400 Change is -0.000025383165022
Root 6 : 13.711444935312360 Change is -0.000001088302596
Root 7 : 13.711444935323200 Change is -0.000001088302590
Root 8 : 14.145485670600580 Change is -0.000003822015737
Root 9 : 16.028660150089620 Change is -0.000000719737773
Root 10 : 16.028660150094360 Change is -0.000000719737791
Iteration 4 Dimension 32 NMult 30 NNew 2
CISAX will form 2 AO SS matrices at one time.
NMat= 2 NSing= 2 JSym2X= 0.
DSYEVD-2 returned Info= 65 IAlg= 4 N= 32 NDim= 32 NE2= 756440 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 0.002387044157251
Root 7 not converged, maximum delta is 0.002387044157249
Root 8 has converged.
No map to state 9
New state 10 was old state 9
Root 10 not converged, maximum delta is 0.010762341229056
Excitation Energies [eV] at current iteration:
Root 1 : 0.365816606893523 Change is -0.000000000000001
Root 2 : 7.686550675836210 Change is 0.000000000000005
Root 3 : 10.963729251418290 Change is -0.000000702725320
Root 4 : 12.180934567730610 Change is -0.000000000000005
Root 5 : 12.699285929025270 Change is -0.000000066305127
Root 6 : 13.711444935312390 Change is 0.000000000000033
Root 7 : 13.711444935323220 Change is 0.000000000000027
Root 8 : 14.145485670600530 Change is -0.000000000000057
Root 9 : 15.915223453536860
Root 10 : 16.028660150089600 Change is -0.000000000000015
Iteration 5 Dimension 33 NMult 32 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 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.041995236204081
Root 10 not converged, maximum delta is 0.001960701795589
Excitation Energies [eV] at current iteration:
Root 1 : 0.365816606893512 Change is -0.000000000000011
Root 2 : 7.686550675836169 Change is -0.000000000000041
Root 3 : 10.963729251418210 Change is -0.000000000000086
Root 4 : 12.180934567730630 Change is 0.000000000000017
Root 5 : 12.699285929025200 Change is -0.000000000000071
Root 6 : 13.711444935312410 Change is 0.000000000000021
Root 7 : 13.711444935323260 Change is 0.000000000000033
Root 8 : 14.145485670600540 Change is 0.000000000000015
Root 9 : 15.838825499940850 Change is -0.076397953596009
Root 10 : 16.028660150089610 Change is 0.000000000000009
Iteration 6 Dimension 34 NMult 33 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 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 not converged, maximum delta is 0.002323760793806
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 0.365816606893476 Change is -0.000000000000036
Root 2 : 7.686550675836169 Change is 0.000000000000000
Root 3 : 10.963729251279140 Change is -0.000000000139066
Root 4 : 12.180934567730620 Change is -0.000000000000006
Root 5 : 12.699285929025220 Change is 0.000000000000018
Root 6 : 13.711444935312490 Change is 0.000000000000079
Root 7 : 13.711444935323260 Change is 0.000000000000000
Root 8 : 14.145485670600550 Change is 0.000000000000006
Root 9 : 15.838105437793490 Change is -0.000720062147365
Root 10 : 16.028660150089580 Change is -0.000000000000030
Iteration 7 Dimension 35 NMult 34 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 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 : 0.365816606893548 Change is 0.000000000000073
Root 2 : 7.686550675836253 Change is 0.000000000000085
Root 3 : 10.963729251005270 Change is -0.000000000273872
Root 4 : 12.180934567730650 Change is 0.000000000000030
Root 5 : 12.699285929025170 Change is -0.000000000000048
Root 6 : 13.711444935312430 Change is -0.000000000000060
Root 7 : 13.711444935323280 Change is 0.000000000000018
Root 8 : 14.145485670600610 Change is 0.000000000000060
Root 9 : 15.838104877457670 Change is -0.000000560335822
Root 10 : 16.028660150089640 Change is 0.000000000000060
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 2.5223 6.3621 1.1981
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 0.4521 0.2044 0.0708
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.2377 -0.7441 0.0000 2.0855 0.8190
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 -0.3448 0.1189 0.2806
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 0.0204 0.0004 0.0005
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.5430 0.3265 0.0000 0.4014 0.4543
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 0.0000 0.0000 0.0000
10 -0.5553 -0.9235 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 -1.1729 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 -0.8770 -0.8770 -0.7121 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 0.0693 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -0.9235 0.5553
<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 0.0000 0.0000 0.0000 0.0000
10 485.9712 -485.9715 0.0000 -0.0001
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 0.0092 -0.0092 -0.0061
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.6721 -0.2429 0.0000 0.9150 0.6100
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 0.3658 eV 3389.24 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69638
1A -> 4A 0.11846
1B -> 2B 0.69638
1B -> 4B -0.11846
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.989236018994
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 7.6866 eV 161.30 nm f=1.1981 <S**2>=0.000
1A -> 2A 0.68583
1A -> 4A 0.16997
1B -> 2B 0.68583
1B -> 4B 0.16997
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.9637 eV 113.09 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70523
1B -> 3B 0.70523
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.1809 eV 101.79 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.12065
1A -> 4A -0.69447
1B -> 2B 0.12065
1B -> 4B 0.69447
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.6993 eV 97.63 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70631
1B -> 3B 0.70631
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.7114 eV 90.42 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.29885
1A -> 6A -0.64027
1B -> 5B 0.64027
1B -> 6B -0.29886
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7114 eV 90.42 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.64027
1A -> 6A 0.29885
1B -> 5B -0.29886
1B -> 6B -0.64027
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.1455 eV 87.65 nm f=0.0708 <S**2>=0.000
1A -> 2A 0.16962
1A -> 4A -0.68634
1B -> 2B 0.16962
1B -> 4B -0.68634
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 15.8381 eV 78.28 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70453
1B -> 7B -0.70453
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 16.0287 eV 77.35 nm f=0.8190 <S**2>=0.000
1A -> 5A -0.52999
1A -> 6A 0.46809
1B -> 5B 0.46808
1B -> 6B -0.52999
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 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
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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 0.2860417344 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.37D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:01:59 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 17:01:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160732.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.995929353121614
DIIS: error= 1.54D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.995929353121614 IErMin= 1 ErrMin= 1.54D-03
ErrMax= 1.54D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-05 BMatP= 5.62D-05
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.54D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.730 Goal= None Shift= 0.000
Gap= 1.730 Goal= None Shift= 0.000
GapD= 1.730 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=6.11D-05 MaxDP=1.43D-03 OVMax= 3.86D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.995952570583330 Delta-E= -0.000023217462 Rises=F Damp=F
DIIS: error= 4.77D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.995952570583330 IErMin= 2 ErrMin= 4.77D-05
ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.15D-08 BMatP= 5.62D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.258D-01 0.103D+01
Coeff: -0.258D-01 0.103D+01
Gap= 0.246 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=6.02D-06 MaxDP=1.32D-04 DE=-2.32D-05 OVMax= 2.13D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.995952720621379 Delta-E= -0.000000150038 Rises=F Damp=F
DIIS: error= 3.44D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.995952720621379 IErMin= 1 ErrMin= 3.44D-06
ErrMax= 3.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-09 BMatP= 1.32D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.246 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=6.02D-06 MaxDP=1.32D-04 DE=-1.50D-07 OVMax= 2.14D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.995952721390566 Delta-E= -0.000000000769 Rises=F Damp=F
DIIS: error= 4.96D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.995952721390566 IErMin= 2 ErrMin= 4.96D-07
ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-11 BMatP= 1.32D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.130D+00 0.113D+01
Coeff: -0.130D+00 0.113D+01
Gap= 0.246 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=1.48D-07 MaxDP=3.20D-06 DE=-7.69D-10 OVMax= 3.33D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.995952721405247 Delta-E= -0.000000000015 Rises=F Damp=F
DIIS: error= 1.83D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.995952721405247 IErMin= 3 ErrMin= 1.83D-08
ErrMax= 1.83D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-14 BMatP= 2.14D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.541D-02-0.688D-01 0.106D+01
Coeff: 0.541D-02-0.688D-01 0.106D+01
Gap= 0.246 Goal= None Shift= 0.000
Gap= 0.246 Goal= None Shift= 0.000
RMSDP=4.00D-09 MaxDP=8.51D-08 DE=-1.47D-11 OVMax= 9.54D-08
SCF Done: E(UBHandHLYP) = -0.995952721405 A.U. after 5 cycles
NFock= 5 Conv=0.40D-08 -V/T= 2.3584
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.331765185984D-01 PE=-2.400565153958D+00 EE= 3.853941795811D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12504076D+02
**** Warning!!: The largest beta MO coefficient is 0.12504076D+02
Leave Link 801 at Wed Jan 20 17:02:01 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : 0.129626787849087
Root 2 : 7.573065188186806
Root 3 : 10.925152010897380
Root 4 : 12.065633000641460
Root 5 : 12.644387648855160
Root 6 : 13.695138284561490
Root 7 : 13.695138284575650
Root 8 : 14.000872024793100
Root 9 : 15.503913351724730
Root 10 : 15.973530180374840
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 0.001112068898974
Root 2 not converged, maximum delta is 0.001870875891450
Root 3 has converged.
Root 4 not converged, maximum delta is 0.003111260270349
Root 5 not converged, maximum delta is 0.004238296223389
Root 6 not converged, maximum delta is 0.004955420001340
Root 7 not converged, maximum delta is 0.004955202257101
Root 8 not converged, maximum delta is 0.002216180129242
Root 9 not converged, maximum delta is 0.002472505503135
Root 10 not converged, maximum delta is 0.001800198824384
Excitation Energies [eV] at current iteration:
Root 1 : 0.129238844679321 Change is -0.000387943169766
Root 2 : 7.572660513624399 Change is -0.000404674562408
Root 3 : 10.924879372122770 Change is -0.000272638774613
Root 4 : 12.064935827490120 Change is -0.000697173151342
Root 5 : 12.643827683170010 Change is -0.000559965685155
Root 6 : 13.694739540686010 Change is -0.000398743875481
Root 7 : 13.694739540699950 Change is -0.000398743875704
Root 8 : 14.000322997471980 Change is -0.000549027321119
Root 9 : 15.501857535395110 Change is -0.002055816329620
Root 10 : 15.973165421814800 Change is -0.000364758560038
Iteration 3 Dimension 29 NMult 20 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 has converged.
Root 5 not converged, maximum delta is 0.001222866627592
Root 6 not converged, maximum delta is 0.004010330633626
Root 7 not converged, maximum delta is 0.004010218972231
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : 0.129237775705068 Change is -0.000001068974253
Root 2 : 7.572658727980814 Change is -0.000001785643585
Root 3 : 10.924879343260540 Change is -0.000000028862226
Root 4 : 12.064931712229230 Change is -0.000004115260886
Root 5 : 12.643804144621420 Change is -0.000023538548588
Root 6 : 13.694738167333990 Change is -0.000001373352023
Root 7 : 13.694738167348130 Change is -0.000001373351817
Root 8 : 14.000318798397360 Change is -0.000004199074620
Root 9 : 15.501822894891790 Change is -0.000034640503326
Root 10 : 15.973164918684330 Change is -0.000000503130469
Iteration 4 Dimension 30 NMult 29 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 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 : 0.129237775705014 Change is -0.000000000000054
Root 2 : 7.572658727980881 Change is 0.000000000000066
Root 3 : 10.924879343260500 Change is -0.000000000000042
Root 4 : 12.064931712229280 Change is 0.000000000000042
Root 5 : 12.643804057091360 Change is -0.000000087530061
Root 6 : 13.694738167334010 Change is 0.000000000000018
Root 7 : 13.694738167348110 Change is -0.000000000000018
Root 8 : 14.000318798397370 Change is 0.000000000000012
Root 9 : 15.501822894891850 Change is 0.000000000000060
Root 10 : 15.973164918684380 Change is 0.000000000000054
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 X2-Y2-1= 2.66D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.11D-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 2.5825 6.6695 1.2374
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 0.4434 0.1966 0.0674
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.2412 -0.7462 0.0000 2.0975 0.8208
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 -0.3347 0.1120 0.2683
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 0.0333 0.0011 0.0014
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.5407 0.3251 0.0000 0.3981 0.4521
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 0.0000 0.0000 0.0000
10 -0.5683 -0.9452 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 -1.1700 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 -0.8797 -0.8797 -0.7140 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 0.1164 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -0.9452 0.5683
<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 0.0000 0.0000 0.0000 0.0000
10 498.7941 -498.7941 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 -0.8643 0.8643 0.5762
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 0.0148 -0.0148 -0.0098
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.6712 -0.2426 0.0000 0.9138 0.6092
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym 0.1292 eV 9593.49 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.69701
1A -> 4A 0.11487
1B -> 2B 0.69701
1B -> 4B -0.11487
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.991203320332
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 7.5727 eV 163.73 nm f=1.2374 <S**2>=0.000
1A -> 2A 0.68543
1A -> 4A 0.17160
1B -> 2B 0.68543
1B -> 4B 0.17160
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.9249 eV 113.49 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70535
1B -> 3B 0.70535
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 12.0649 eV 102.76 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.11698
1A -> 4A -0.69514
1B -> 2B 0.11698
1B -> 4B 0.69514
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.6438 eV 98.06 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70628
1B -> 3B 0.70628
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.6947 eV 90.53 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.17380
1A -> 6A -0.68491
1B -> 5B 0.68491
1B -> 6B 0.17380
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6947 eV 90.53 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.68491
1A -> 6A -0.17380
1B -> 5B 0.17380
1B -> 6B -0.68491
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 14.0003 eV 88.56 nm f=0.0674 <S**2>=0.000
1A -> 2A 0.17125
1A -> 4A -0.68593
1B -> 2B 0.17125
1B -> 4B -0.68593
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 15.5018 eV 79.98 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70469
1B -> 7B -0.70469
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.9732 eV 77.62 nm f=0.8208 <S**2>=0.000
1A -> 5A -0.10169
1A -> 6A 0.69975
1B -> 5B 0.69975
1B -> 6B -0.10169
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 28 3.590480
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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 1.900000( 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
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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 0.2785143203 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.41D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 17:02:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160732.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.989474529494187
DIIS: error= 1.43D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.989474529494187 IErMin= 1 ErrMin= 1.43D-03
ErrMax= 1.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-05 BMatP= 4.88D-05
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.43D-02
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
GapD= 1.752 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.95D-05 MaxDP=1.39D-03 OVMax= 3.66D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.989495179685163 Delta-E= -0.000020650191 Rises=F Damp=F
DIIS: error= 4.44D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.989495179685163 IErMin= 2 ErrMin= 4.44D-05
ErrMax= 4.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-08 BMatP= 4.88D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.263D-01 0.103D+01
Coeff: -0.263D-01 0.103D+01
Gap= 0.236 Goal= None Shift= 0.000
Gap= 0.236 Goal= None Shift= 0.000
RMSDP=6.04D-06 MaxDP=1.29D-04 DE=-2.07D-05 OVMax= 2.05D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.989494722747802 Delta-E= 0.000000456937 Rises=F Damp=F
DIIS: error= 3.65D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.989494722747802 IErMin= 1 ErrMin= 3.65D-06
ErrMax= 3.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 1.12D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.236 Goal= None Shift= 0.000
Gap= 0.236 Goal= None Shift= 0.000
RMSDP=6.04D-06 MaxDP=1.29D-04 DE= 4.57D-07 OVMax= 2.00D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.989494723410745 Delta-E= -0.000000000663 Rises=F Damp=F
DIIS: error= 4.78D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.989494723410745 IErMin= 2 ErrMin= 4.78D-07
ErrMax= 4.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-11 BMatP= 1.12D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.131D+00 0.113D+01
Coeff: -0.131D+00 0.113D+01
Gap= 0.236 Goal= None Shift= 0.000
Gap= 0.236 Goal= None Shift= 0.000
RMSDP=1.41D-07 MaxDP=3.14D-06 DE=-6.63D-10 OVMax= 3.09D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.989494723423120 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 1.94D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.989494723423120 IErMin= 3 ErrMin= 1.94D-08
ErrMax= 1.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-14 BMatP= 1.79D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.703D-02-0.790D-01 0.107D+01
Coeff: 0.703D-02-0.790D-01 0.107D+01
Gap= 0.236 Goal= None Shift= 0.000
Gap= 0.236 Goal= None Shift= 0.000
RMSDP=3.45D-09 MaxDP=7.18D-08 DE=-1.24D-11 OVMax= 8.23D-08
SCF Done: E(UBHandHLYP) = -0.989494723423 A.U. after 5 cycles
NFock= 5 Conv=0.34D-08 -V/T= 2.3545
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.305379813480D-01 PE=-2.377849886845D+00 EE= 3.793028617629D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12499406D+02
**** Warning!!: The largest beta MO coefficient is 0.12499406D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -0.092990235409997
Root 2 : 7.468068217733395
Root 3 : 10.889420424826770
Root 4 : 11.957437093048030
Root 5 : 12.593276610209670
Root 6 : 13.685319163335140
Root 7 : 13.685319163365370
Root 8 : 13.867008750455180
Root 9 : 15.182969848864380
Root 10 : 15.925163879179090
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 0.001011729890688
Root 2 not converged, maximum delta is 0.001738417623740
Root 3 has converged.
Root 4 not converged, maximum delta is 0.003091950317170
Root 5 not converged, maximum delta is 0.003646567471953
Root 6 not converged, maximum delta is 0.227998650154013
Root 7 not converged, maximum delta is 0.228001058440047
Root 8 not converged, maximum delta is 0.002241544386485
Root 9 not converged, maximum delta is 0.002072120644212
Root 10 not converged, maximum delta is 0.001680308945341
Excitation Energies [eV] at current iteration:
Root 1 : -0.093291143882393 Change is -0.000300908472396
Root 2 : 7.467710355597307 Change is -0.000357862136087
Root 3 : 10.889230480794050 Change is -0.000189944032727
Root 4 : 11.956738934450580 Change is -0.000698158597449
Root 5 : 12.592746841893780 Change is -0.000529768315895
Root 6 : 13.684908602693610 Change is -0.000410560641538
Root 7 : 13.684908603325020 Change is -0.000410560040357
Root 8 : 13.866415413429010 Change is -0.000593337026170
Root 9 : 15.181338872831120 Change is -0.001630976033257
Root 10 : 15.924912543349330 Change is -0.000251335829757
Iteration 3 Dimension 29 NMult 20 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 has converged.
Root 5 not converged, maximum delta is 0.001191678513140
Root 6 not converged, maximum delta is 0.044727980940942
Root 7 not converged, maximum delta is 0.044733181558474
Root 8 has converged.
Root 9 not converged, maximum delta is 0.001091426169562
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.093292017275255 Change is -0.000000873392862
Root 2 : 7.467708904101720 Change is -0.000001451495588
Root 3 : 10.889230480629220 Change is -0.000000000164830
Root 4 : 11.956734445221570 Change is -0.000004489229015
Root 5 : 12.592727193133930 Change is -0.000019648759848
Root 6 : 13.684907270307190 Change is -0.000001332386422
Root 7 : 13.684907270426740 Change is -0.000001332898276
Root 8 : 13.866410670345260 Change is -0.000004743083750
Root 9 : 15.181287811449350 Change is -0.000051061381775
Root 10 : 15.924912132351760 Change is -0.000000410997571
Iteration 4 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 has converged.
New state 6 was old state 7
Root 6 not converged, maximum delta is 0.002673491951363
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.002671174883194
Root 8 has converged.
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.093292017275273 Change is -0.000000000000018
Root 2 : 7.467708904101731 Change is 0.000000000000012
Root 3 : 10.889230455797250 Change is -0.000000024831967
Root 4 : 11.956734445221530 Change is -0.000000000000036
Root 5 : 12.592727049810380 Change is -0.000000143323548
Root 6 : 13.684907269821770 Change is -0.000000000604975
Root 7 : 13.684907270307190 Change is 0.000000000000006
Root 8 : 13.866410670345250 Change is -0.000000000000006
Root 9 : 15.181287125100230 Change is -0.000000686349113
Root 10 : 15.924912132351890 Change is 0.000000000000127
Convergence on energies, max DE= 6.86D-07.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.55D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 2.6427 6.9840 1.2778
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 0.4361 0.1902 0.0646
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.2444 -0.7482 0.0000 2.1083 0.8225
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 -0.3247 0.1054 0.2561
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 0.0454 0.0021 0.0027
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.5386 0.3238 0.0000 0.3949 0.4499
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 0.0000 0.0000 0.0000
10 -0.5813 -0.9669 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 -1.1657 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 -0.8821 -0.8821 -0.7141 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 0.1630 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -0.9669 0.5813
<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 0.0000 0.0000 0.0000 0.0000
10 511.5475 -511.5476 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 -0.8580 0.8580 0.5720
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 0.0198 -0.0198 -0.0132
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.6702 -0.2423 0.0000 0.9125 0.6083
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -0.0933 eV -13289.90 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.69759
1A -> 4A 0.11155
1B -> 2B 0.69759
1B -> 4B -0.11155
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.992923142123
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 7.4677 eV 166.03 nm f=1.2778 <S**2>=0.000
1A -> 2A 0.68504
1A -> 4A 0.17314
1B -> 2B 0.68504
1B -> 4B 0.17314
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.8892 eV 113.86 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70547
1B -> 3B 0.70547
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.9567 eV 103.69 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.11359
1A -> 4A -0.69574
1B -> 2B 0.11359
1B -> 4B 0.69574
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.5927 eV 98.46 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70625
1B -> 3B 0.70625
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.6849 eV 90.60 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.44015
1A -> 6A -0.55283
1B -> 5B 0.55283
1B -> 6B -0.44014
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6849 eV 90.60 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.55283
1A -> 6A 0.44014
1B -> 5B -0.44014
1B -> 6B -0.55283
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 13.8664 eV 89.41 nm f=0.0646 <S**2>=0.000
1A -> 2A 0.17278
1A -> 4A -0.68554
1B -> 2B 0.17278
1B -> 4B -0.68554
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 15.1813 eV 81.67 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70486
1B -> 7B -0.70486
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.9249 eV 77.86 nm f=0.8225 <S**2>=0.000
1A -> 5A -0.23349
1A -> 6A 0.66744
1B -> 5B 0.66744
1B -> 6B -0.23349
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 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:02:14 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 17:02:14 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 R1 and R2 ints in memory in canonical form, NReq=8160732.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.983282606758316
DIIS: error= 1.34D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.983282606758316 IErMin= 1 ErrMin= 1.34D-03
ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.25D-05 BMatP= 4.25D-05
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02
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
GapD= 1.767 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.82D-05 MaxDP=1.36D-03 OVMax= 3.47D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.983301000906872 Delta-E= -0.000018394149 Rises=F Damp=F
DIIS: error= 4.10D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.983301000906872 IErMin= 2 ErrMin= 4.10D-05
ErrMax= 4.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-08 BMatP= 4.25D-05
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= 0.228 Goal= None Shift= 0.000
Gap= 0.228 Goal= None Shift= 0.000
RMSDP=6.08D-06 MaxDP=1.27D-04 DE=-1.84D-05 OVMax= 1.98D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.983299831517543 Delta-E= 0.000001169389 Rises=F Damp=F
DIIS: error= 3.99D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.983299831517543 IErMin= 1 ErrMin= 3.99D-06
ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-09 BMatP= 1.06D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.228 Goal= None Shift= 0.000
Gap= 0.228 Goal= None Shift= 0.000
RMSDP=6.08D-06 MaxDP=1.27D-04 DE= 1.17D-06 OVMax= 1.85D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.983299832084448 Delta-E= -0.000000000567 Rises=F Damp=F
DIIS: error= 4.71D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.983299832084448 IErMin= 2 ErrMin= 4.71D-07
ErrMax= 4.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.06D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D+00 0.112D+01
Coeff: -0.117D+00 0.112D+01
Gap= 0.228 Goal= None Shift= 0.000
Gap= 0.228 Goal= None Shift= 0.000
RMSDP=1.31D-07 MaxDP=2.96D-06 DE=-5.67D-10 OVMax= 2.79D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.983299832094755 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 2.20D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.983299832094755 IErMin= 3 ErrMin= 2.20D-08
ErrMax= 2.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-14 BMatP= 1.52D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.576D-02-0.812D-01 0.108D+01
Coeff: 0.576D-02-0.812D-01 0.108D+01
Gap= 0.228 Goal= None Shift= 0.000
Gap= 0.228 Goal= None Shift= 0.000
RMSDP=4.52D-09 MaxDP=9.63D-08 DE=-1.03D-11 OVMax= 1.05D-07
SCF Done: E(UBHandHLYP) = -0.983299832095 A.U. after 5 cycles
NFock= 5 Conv=0.45D-08 -V/T= 2.3499
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.284482353956D-01 PE=-2.356573255383D+00 EE= 3.734522604104D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12495053D+02
**** Warning!!: The largest beta MO coefficient is 0.12495053D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -0.302379755488489
Root 2 : 7.371552154930927
Root 3 : 10.856447787588030
Root 4 : 11.856459013937760
Root 5 : 12.546259815424420
Root 6 : 13.681853364353880
Root 7 : 13.681853492814730
Root 8 : 13.743474298879470
Root 9 : 14.879612449187310
Root 10 : 15.883833238774130
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 0.001603468455067
Root 3 has converged.
Root 4 not converged, maximum delta is 0.003059920126489
Root 5 not converged, maximum delta is 0.002928940250108
Root 6 not converged, maximum delta is 0.065887233678920
Root 7 not converged, maximum delta is 0.065887385115726
Root 8 not converged, maximum delta is 0.002470458468258
Root 9 not converged, maximum delta is 0.001784942636893
Root 10 not converged, maximum delta is 0.001544926427571
Excitation Energies [eV] at current iteration:
Root 1 : -0.302661680932003 Change is -0.000281925443514
Root 2 : 7.371221131425233 Change is -0.000331023505694
Root 3 : 10.856269942679480 Change is -0.000177844908552
Root 4 : 11.855757043265130 Change is -0.000701970672637
Root 5 : 12.545678949582520 Change is -0.000580865841896
Root 6 : 13.681462682274110 Change is -0.000390682079770
Root 7 : 13.681462682945720 Change is -0.000390809869009
Root 8 : 13.742882326903460 Change is -0.000591971976013
Root 9 : 14.878409755344690 Change is -0.001202693842620
Root 10 : 15.883534861182700 Change is -0.000298377591430
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 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.001088105901622
New state 6 was old state 7
Root 6 not converged, maximum delta is 0.290646277909318
New state 7 was old state 6
Root 7 not converged, maximum delta is 0.290647636435829
Root 8 has converged.
Root 9 not converged, maximum delta is 0.001165663772919
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.302661857230384 Change is -0.000000176298381
Root 2 : 7.371220162089649 Change is -0.000000969335584
Root 3 : 10.856269740550130 Change is -0.000000202129349
Root 4 : 11.855752029019800 Change is -0.000005014245327
Root 5 : 12.545664180783940 Change is -0.000014768798584
Root 6 : 13.681461468218670 Change is -0.000001214727055
Root 7 : 13.681461468230830 Change is -0.000001214043284
Root 8 : 13.742877793132540 Change is -0.000004533770917
Root 9 : 14.878251001465720 Change is -0.000158753878968
Root 10 : 15.883534437218750 Change is -0.000000423963951
Iteration 4 Dimension 30 NMult 28 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 0.001820044146066
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.302661857230354 Change is 0.000000000000030
Root 2 : 7.371220162089680 Change is 0.000000000000030
Root 3 : 10.856269612929220 Change is -0.000000127620911
Root 4 : 11.855752029019760 Change is -0.000000000000036
Root 5 : 12.545663959545160 Change is -0.000000221238780
Root 6 : 13.681461468218680 Change is 0.000000000000012
Root 7 : 13.681461468230820 Change is -0.000000000000012
Root 8 : 13.742877793132490 Change is -0.000000000000048
Root 9 : 14.878083799327410 Change is -0.000167202138312
Root 10 : 15.883534437218660 Change is -0.000000000000097
Iteration 5 Dimension 31 NMult 30 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 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 : -0.302661857230375 Change is -0.000000000000021
Root 2 : 7.371220162089643 Change is -0.000000000000036
Root 3 : 10.856269496920300 Change is -0.000000116008926
Root 4 : 11.855752029019800 Change is 0.000000000000042
Root 5 : 12.545663959545250 Change is 0.000000000000091
Root 6 : 13.681461468218700 Change is 0.000000000000018
Root 7 : 13.681461468230820 Change is 0.000000000000000
Root 8 : 13.742877793132510 Change is 0.000000000000024
Root 9 : 14.878083418817520 Change is -0.000000380509888
Root 10 : 15.883534437218690 Change is 0.000000000000030
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 2.7029 7.3057 1.3193
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 0.4303 0.1852 0.0624
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.2472 -0.7499 0.0000 2.1179 0.8242
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 -0.3148 0.0991 0.2439
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 0.0567 0.0032 0.0042
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.5366 0.3226 0.0000 0.3920 0.4477
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 0.0000 0.0000 0.0000
10 -0.5944 -0.9886 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 -1.1600 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 -0.8841 -0.8841 -0.7115 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 0.2090 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -0.9886 0.5944
<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 0.0000 0.0000 0.0000 0.0000
10 524.2381 -524.2382 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 -0.8509 0.8509 0.5673
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 0.0244 -0.0244 -0.0163
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.6692 -0.2419 0.0000 0.9111 0.6074
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -0.3027 eV -4096.46 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.69810
1A -> 4A 0.10849
1B -> 2B 0.69810
1B -> 4B -0.10849
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.994422451171
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 7.3712 eV 168.20 nm f=1.3193 <S**2>=0.000
1A -> 2A 0.68467
1A -> 4A 0.17460
1B -> 2B 0.68467
1B -> 4B 0.17460
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.8563 eV 114.21 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70559
1B -> 3B 0.70559
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.8558 eV 104.58 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.11045
1A -> 4A -0.69629
1B -> 2B 0.11045
1B -> 4B 0.69629
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.5457 eV 98.83 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70623
1B -> 3B 0.70623
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 13.6815 eV 90.62 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.50015
1A -> 6A 0.49923
1B -> 5B -0.49923
1B -> 6B -0.50015
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6815 eV 90.62 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.49923
1A -> 6A -0.50015
1B -> 5B 0.50015
1B -> 6B -0.49923
Excited state symmetry could not be determined.
Excited State 8: 1.000-?Sym 13.7429 eV 90.22 nm f=0.0624 <S**2>=0.000
1A -> 2A 0.17424
1A -> 4A -0.68517
1B -> 2B 0.17424
1B -> 4B -0.68517
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.8781 eV 83.33 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70504
1B -> 7B -0.70504
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8835 eV 78.06 nm f=0.8242 <S**2>=0.000
1A -> 6A 0.70709
1B -> 5B 0.70709
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 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:02:22 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= 1.50D-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 17:02:22 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 17:02:22 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 R1 and R2 ints in memory in canonical form, NReq=8160732.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.977346736288735
DIIS: error= 1.25D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.977346736288735 IErMin= 1 ErrMin= 1.25D-03
ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-05 BMatP= 3.72D-05
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.772 Goal= None Shift= 0.000
Gap= 1.772 Goal= None Shift= 0.000
GapD= 1.772 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.73D-05 MaxDP=1.33D-03 OVMax= 3.30D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.977363148287531 Delta-E= -0.000016411999 Rises=F Damp=F
DIIS: error= 3.77D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.977363148287531 IErMin= 2 ErrMin= 3.77D-05
ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-08 BMatP= 3.72D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.270D-01 0.103D+01
Coeff: -0.270D-01 0.103D+01
Gap= 0.219 Goal= None Shift= 0.000
Gap= 0.219 Goal= None Shift= 0.000
RMSDP=6.11D-06 MaxDP=1.24D-04 DE=-1.64D-05 OVMax= 1.90D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.977361566579467 Delta-E= 0.000001581708 Rises=F Damp=F
DIIS: error= 4.01D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.977361566579467 IErMin= 1 ErrMin= 4.01D-06
ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.55D-10 BMatP= 9.55D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.219 Goal= None Shift= 0.000
Gap= 0.219 Goal= None Shift= 0.000
RMSDP=6.11D-06 MaxDP=1.24D-04 DE= 1.58D-06 OVMax= 1.66D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.977361567039144 Delta-E= -0.000000000460 Rises=F Damp=F
DIIS: error= 4.43D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.977361567039144 IErMin= 2 ErrMin= 4.43D-07
ErrMax= 4.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 9.55D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.109D+00 0.111D+01
Coeff: -0.109D+00 0.111D+01
Gap= 0.219 Goal= None Shift= 0.000
Gap= 0.219 Goal= None Shift= 0.000
RMSDP=1.19D-07 MaxDP=2.70D-06 DE=-4.60D-10 OVMax= 2.47D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.977361567047336 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 1.98D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.977361567047336 IErMin= 3 ErrMin= 1.98D-08
ErrMax= 1.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.67D-14 BMatP= 1.25D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.539D-02-0.850D-01 0.108D+01
Coeff: 0.539D-02-0.850D-01 0.108D+01
Gap= 0.219 Goal= None Shift= 0.000
Gap= 0.219 Goal= None Shift= 0.000
RMSDP=4.88D-09 MaxDP=1.02D-07 DE=-8.19D-12 OVMax= 1.10D-07
SCF Done: E(UBHandHLYP) = -0.977361567047 A.U. after 5 cycles
NFock= 5 Conv=0.49D-08 -V/T= 2.3446
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.268567131371D-01 PE=-2.336638358141D+00 EE= 3.678314736620D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:02:24 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12489214D+02
**** Warning!!: The largest beta MO coefficient is 0.12489214D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 6 was old state 8
New state 7 was old state 6
New state 8 was old state 7
Excitation Energies [eV] at current iteration:
Root 1 : -0.499498007534995
Root 2 : 7.282957389357558
Root 3 : 10.825458094571880
Root 4 : 11.762201278598730
Root 5 : 12.502588759346660
Root 6 : 13.629506369998920
Root 7 : 13.684325952311820
Root 8 : 13.684325952357430
Root 9 : 14.594987109354400
Root 10 : 15.849050858579370
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 0.001508819449485
Root 3 not converged, maximum delta is 0.001257042464126
Root 4 not converged, maximum delta is 0.003039169825882
Root 5 not converged, maximum delta is 0.002641450773473
Root 6 not converged, maximum delta is 0.002463395420343
Root 7 not converged, maximum delta is 0.289910228467300
Root 8 not converged, maximum delta is 0.289909508596346
Root 9 not converged, maximum delta is 0.003208558456306
Root 10 not converged, maximum delta is 0.001354411645940
Excitation Energies [eV] at current iteration:
Root 1 : -0.499709751103190 Change is -0.000211743568195
Root 2 : 7.282722331967068 Change is -0.000235057390491
Root 3 : 10.825225299128100 Change is -0.000232795443773
Root 4 : 11.761456543064670 Change is -0.000744735534056
Root 5 : 12.501958388955470 Change is -0.000630370391192
Root 6 : 13.628920561764790 Change is -0.000585808234131
Root 7 : 13.683942787968860 Change is -0.000383164342964
Root 8 : 13.683942787979390 Change is -0.000383164378038
Root 9 : 14.593429288287700 Change is -0.001557821066697
Root 10 : 15.848719200954500 Change is -0.000331657624867
Iteration 3 Dimension 29 NMult 20 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 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.038837284114367
Root 8 not converged, maximum delta is 0.038837249960342
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.499710166377981 Change is -0.000000415274791
Root 2 : 7.282721739808207 Change is -0.000000592158860
Root 3 : 10.825224259157040 Change is -0.000001039971058
Root 4 : 11.761450269118190 Change is -0.000006273946485
Root 5 : 12.501949317816920 Change is -0.000009071138546
Root 6 : 13.628915893500090 Change is -0.000004668264698
Root 7 : 13.683941709735230 Change is -0.000001078233628
Root 8 : 13.683941709746100 Change is -0.000001078233290
Root 9 : 14.593413277677770 Change is -0.000016010609929
Root 10 : 15.848718775414100 Change is -0.000000425540400
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 2.7631 7.6346 1.3622
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 0.4260 0.1815 0.0606
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.2498 -0.7514 0.0000 2.1265 0.8257
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 -0.3051 0.0931 0.2319
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 0.0673 0.0045 0.0060
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.5347 0.3215 0.0000 0.3892 0.4455
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 0.0000 0.0000 0.0000
10 -0.6075 -1.0104 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 -1.1531 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 -0.8858 -0.8858 -0.7058 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.2545 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.0104 0.6075
<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 0.0000 0.0000 0.0000 0.0000
10 536.8792 -536.8792 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 -0.8430 0.8430 0.5620
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 0.0287 -0.0287 -0.0191
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.6682 -0.2415 0.0000 0.9098 0.6065
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -0.4997 eV -2481.12 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.69856
1A -> 4A 0.10565
1B -> 2B 0.69856
1B -> 4B -0.10565
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.995725578556
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 7.2827 eV 170.24 nm f=1.3622 <S**2>=0.000
1A -> 2A 0.68430
1A -> 4A 0.17602
1B -> 2B 0.68430
1B -> 4B 0.17602
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.8252 eV 114.53 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70569
1B -> 3B 0.70569
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.7615 eV 105.42 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10754
1A -> 4A -0.69678
1B -> 2B 0.10754
1B -> 4B 0.69678
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.5019 eV 99.17 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70619
1B -> 3B 0.70619
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.6289 eV 90.97 nm f=0.0606 <S**2>=0.000
1A -> 2A 0.17564
1A -> 4A -0.68480
1B -> 2B 0.17564
1B -> 4B -0.68480
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6839 eV 90.61 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.19363
1A -> 6A 0.67964
1B -> 5B -0.67964
1B -> 6B 0.19363
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.6839 eV 90.61 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.67964
1A -> 6A 0.19363
1B -> 5B -0.19363
1B -> 6B -0.67964
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.5934 eV 84.96 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70523
1B -> 7B -0.70523
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8487 eV 78.23 nm f=0.8257 <S**2>=0.000
1A -> 5A -0.50665
1A -> 6A 0.49325
1B -> 5B 0.49325
1B -> 6B -0.50665
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 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
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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 0.2581352237 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.54D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:02:30 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 17:02:30 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160732.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.971659795311859
DIIS: error= 1.17D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.971659795311859 IErMin= 1 ErrMin= 1.17D-03
ErrMax= 1.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-05 BMatP= 3.27D-05
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.17D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.768 Goal= None Shift= 0.000
Gap= 1.768 Goal= None Shift= 0.000
GapD= 1.768 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.66D-05 MaxDP=1.30D-03 OVMax= 3.13D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.971674462319130 Delta-E= -0.000014667007 Rises=F Damp=F
DIIS: error= 3.45D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.971674462319130 IErMin= 2 ErrMin= 3.45D-05
ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-08 BMatP= 3.27D-05
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=6.13D-06 MaxDP=1.23D-04 DE=-1.47D-05 OVMax= 1.83D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.971672957400711 Delta-E= 0.000001504918 Rises=F Damp=F
DIIS: error= 3.59D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.971672957400711 IErMin= 1 ErrMin= 3.59D-06
ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-10 BMatP= 8.43D-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=6.13D-06 MaxDP=1.23D-04 DE= 1.50D-06 OVMax= 1.41D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.971672957740568 Delta-E= -0.000000000340 Rises=F Damp=F
DIIS: error= 3.74D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.971672957740568 IErMin= 2 ErrMin= 3.74D-07
ErrMax= 3.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-12 BMatP= 8.43D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.964D-01 0.110D+01
Coeff: -0.964D-01 0.110D+01
Gap= 0.211 Goal= None Shift= 0.000
Gap= 0.211 Goal= None Shift= 0.000
RMSDP=1.00D-07 MaxDP=2.38D-06 DE=-3.40D-10 OVMax= 2.08D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.971672957746470 Delta-E= -0.000000000006 Rises=F Damp=F
DIIS: error= 1.86D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.971672957746470 IErMin= 3 ErrMin= 1.86D-08
ErrMax= 1.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-14 BMatP= 9.26D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.564D-02-0.994D-01 0.109D+01
Coeff: 0.564D-02-0.994D-01 0.109D+01
Gap= 0.211 Goal= None Shift= 0.000
Gap= 0.211 Goal= None Shift= 0.000
RMSDP=5.57D-09 MaxDP=1.14D-07 DE=-5.90D-12 OVMax= 1.16D-07
SCF Done: E(UBHandHLYP) = -0.971672957746 A.U. after 5 cycles
NFock= 5 Conv=0.56D-08 -V/T= 2.3389
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.257169249321D-01 PE=-2.317955237394D+00 EE= 3.624301310127D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12480442D+02
**** Warning!!: The largest beta MO coefficient is 0.12480442D+02
Leave Link 801 at Wed Jan 20 17:02:32 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -0.685070101847722
Root 2 : 7.201956169804591
Root 3 : 10.795509294613600
Root 4 : 11.674148039912390
Root 5 : 12.461404514263880
Root 6 : 13.524486335437230
Root 7 : 13.692235831248450
Root 8 : 13.692235831261700
Root 9 : 14.329430578454130
Root 10 : 15.820558365990330
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 0.001399780717540
Root 3 not converged, maximum delta is 0.001671409081094
Root 4 not converged, maximum delta is 0.002999076411147
Root 5 not converged, maximum delta is 0.002988943465280
Root 6 not converged, maximum delta is 0.003267818422654
Root 7 not converged, maximum delta is 0.158866894939545
Root 8 not converged, maximum delta is 0.158869728227861
Root 9 not converged, maximum delta is 0.002973143942888
Root 10 not converged, maximum delta is 0.001483952129597
Excitation Energies [eV] at current iteration:
Root 1 : -0.685222344295447 Change is -0.000152242447724
Root 2 : 7.201755505604752 Change is -0.000200664199839
Root 3 : 10.795083281205680 Change is -0.000426013407919
Root 4 : 11.673352503120520 Change is -0.000795536791874
Root 5 : 12.460703417921170 Change is -0.000701096342705
Root 6 : 13.523800527027560 Change is -0.000685808409676
Root 7 : 13.691907353413500 Change is -0.000328477834948
Root 8 : 13.691907353423710 Change is -0.000328477837987
Root 9 : 14.327897025023380 Change is -0.001533553430751
Root 10 : 15.820186709704860 Change is -0.000371656285472
Iteration 3 Dimension 29 NMult 20 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 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.139492860577704
Root 8 not converged, maximum delta is 0.139492881272040
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.685222600680736 Change is -0.000000256385289
Root 2 : 7.201755038468761 Change is -0.000000467135991
Root 3 : 10.795082305032410 Change is -0.000000976173275
Root 4 : 11.673345467386840 Change is -0.000007035733674
Root 5 : 12.460698563574100 Change is -0.000004854347075
Root 6 : 13.523795080052810 Change is -0.000005446974751
Root 7 : 13.691906505541170 Change is -0.000000847872333
Root 8 : 13.691906505552660 Change is -0.000000847871052
Root 9 : 14.327891542909610 Change is -0.000005482113771
Root 10 : 15.820186178497850 Change is -0.000000531207011
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 X2-Y2-1=-1.89D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 10 X2= 1.000 Y2= 0.000 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 2.8233 7.9709 1.4064
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 0.4232 0.1791 0.0593
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.2520 -0.7528 0.0000 2.1340 0.8271
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 -0.2956 0.0874 0.2201
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 0.0773 0.0060 0.0080
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.5329 0.3204 0.0000 0.3867 0.4434
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 0.0000 0.0000 0.0000
10 -0.6207 -1.0323 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 -1.1451 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 -0.8869 -0.8869 -0.6972 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.2993 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.0323 0.6207
<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 0.0000 0.0000 0.0000 0.0000
10 549.5043 -549.5044 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 -0.8345 0.8345 0.5563
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 0.0327 -0.0327 -0.0218
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.6672 -0.2412 0.0000 0.9084 0.6056
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -0.6852 eV -1809.40 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.69898
1A -> 4A 0.10302
1B -> 2B 0.69898
1B -> 4B -0.10302
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.996854426068
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 7.2018 eV 172.16 nm f=1.4064 <S**2>=0.000
1A -> 2A 0.68394
1A -> 4A 0.17740
1B -> 2B 0.68394
1B -> 4B 0.17740
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.7951 eV 114.85 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70578
1B -> 3B 0.70578
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.6733 eV 106.21 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10485
1A -> 4A -0.69722
1B -> 2B 0.10485
1B -> 4B 0.69722
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.4607 eV 99.50 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70617
1B -> 3B 0.70617
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.5238 eV 91.68 nm f=0.0593 <S**2>=0.000
1A -> 2A 0.17701
1A -> 4A -0.68444
1B -> 2B 0.17701
1B -> 4B -0.68444
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6919 eV 90.55 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.40615
1A -> 6A 0.57833
1B -> 5B -0.57833
1B -> 6B -0.40616
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.6919 eV 90.55 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.57833
1A -> 6A 0.40615
1B -> 5B -0.40616
1B -> 6B 0.57833
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3279 eV 86.53 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70540
1B -> 7B -0.70540
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.8202 eV 78.37 nm f=0.8271 <S**2>=0.000
1A -> 5A 0.69444
1A -> 6A 0.13323
1B -> 5B 0.13323
1B -> 6B 0.69444
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 32 3.968425
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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 2.100000( 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
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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 0.2519891469 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.58D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:02:38 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 17:02:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160676.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.966214622247057
DIIS: error= 1.10D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.966214622247057 IErMin= 1 ErrMin= 1.10D-03
ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 2.88D-05
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.754 Goal= None Shift= 0.000
Gap= 1.754 Goal= None Shift= 0.000
GapD= 1.754 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.59D-05 MaxDP=1.27D-03 OVMax= 2.98D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.966227745190092 Delta-E= -0.000013122943 Rises=F Damp=F
DIIS: error= 3.13D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.966227745190092 IErMin= 2 ErrMin= 3.13D-05
ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-08 BMatP= 2.88D-05
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= 0.204 Goal= None Shift= 0.000
Gap= 0.204 Goal= None Shift= 0.000
RMSDP=6.11D-06 MaxDP=1.21D-04 DE=-1.31D-05 OVMax= 1.75D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.966226667177943 Delta-E= 0.000001078012 Rises=F Damp=F
DIIS: error= 6.46D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.966226667177943 IErMin= 1 ErrMin= 6.46D-06
ErrMax= 6.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-09 BMatP= 1.73D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.204 Goal= None Shift= 0.000
Gap= 0.204 Goal= None Shift= 0.000
RMSDP=6.11D-06 MaxDP=1.21D-04 DE= 1.08D-06 OVMax= 1.14D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.966226667443909 Delta-E= -0.000000000266 Rises=F Damp=F
DIIS: error= 3.04D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.966226667443909 IErMin= 2 ErrMin= 3.04D-07
ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-12 BMatP= 1.73D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.436D-01 0.104D+01
Coeff: -0.436D-01 0.104D+01
Gap= 0.204 Goal= None Shift= 0.000
Gap= 0.204 Goal= None Shift= 0.000
RMSDP=7.62D-08 MaxDP=1.95D-06 DE=-2.66D-10 OVMax= 1.58D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.966226667447653 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 2.86D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.966226667447653 IErMin= 3 ErrMin= 2.86D-08
ErrMax= 2.86D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-14 BMatP= 6.41D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.386D-02-0.139D+00 0.114D+01
Coeff: 0.386D-02-0.139D+00 0.114D+01
Gap= 0.204 Goal= None Shift= 0.000
Gap= 0.204 Goal= None Shift= 0.000
RMSDP=8.44D-09 MaxDP=1.93D-07 DE=-3.74D-12 OVMax= 1.71D-07
SCF Done: E(UBHandHLYP) = -0.966226667448 A.U. after 5 cycles
NFock= 5 Conv=0.84D-08 -V/T= 2.3328
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.249859989898D-01 PE=-2.300440202956D+00 EE= 3.572383895713D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12467936D+02
**** Warning!!: The largest beta MO coefficient is 0.12467936D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -0.859821876012655
Root 2 : 7.128045529309872
Root 3 : 10.765243901775450
Root 4 : 11.591856424559940
Root 5 : 12.421792359399300
Root 6 : 13.427515194181560
Root 7 : 13.705208701905660
Root 8 : 13.705208706412310
Root 9 : 14.083234763371910
Root 10 : 15.797834969085660
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 0.001297218659863
Root 3 not converged, maximum delta is 0.001910795510296
Root 4 not converged, maximum delta is 0.002952590472689
Root 5 not converged, maximum delta is 0.003166009196054
Root 6 not converged, maximum delta is 0.003162863712745
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.189538964661539
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.189540861820310
Root 9 not converged, maximum delta is 0.003333989063755
Root 10 not converged, maximum delta is 0.001146285694651
Excitation Energies [eV] at current iteration:
Root 1 : -0.859941289227929 Change is -0.000119413215274
Root 2 : 7.127873983835670 Change is -0.000171545474202
Root 3 : 10.764691754582330 Change is -0.000552147193120
Root 4 : 11.591007445985300 Change is -0.000848978574638
Root 5 : 12.420957869684150 Change is -0.000834489715146
Root 6 : 13.426859118709020 Change is -0.000656075472537
Root 7 : 13.704913868589700 Change is -0.000294837822611
Root 8 : 13.704913868738780 Change is -0.000294833166882
Root 9 : 14.081477455968510 Change is -0.001757307403404
Root 10 : 15.797663984471560 Change is -0.000170984614103
Iteration 3 Dimension 29 NMult 20 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 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.059747260205616
Root 8 not converged, maximum delta is 0.059750058655763
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.859941432961213 Change is -0.000000143733283
Root 2 : 7.127873604929076 Change is -0.000000378906594
Root 3 : 10.764690767438750 Change is -0.000000987143574
Root 4 : 11.590999286495920 Change is -0.000008159489385
Root 5 : 12.420955697590600 Change is -0.000002172093550
Root 6 : 13.426853810147270 Change is -0.000005308561748
Root 7 : 13.704913225888320 Change is -0.000000642701382
Root 8 : 13.704913225926020 Change is -0.000000642812757
Root 9 : 14.081471745619010 Change is -0.000005710349495
Root 10 : 15.797663691007850 Change is -0.000000293463706
Iteration 4 Dimension 30 NMult 29 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 has converged.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.004054208472633
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.004053007242698
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -0.859941432961192 Change is 0.000000000000021
Root 2 : 7.127873604929076 Change is 0.000000000000000
Root 3 : 10.764690767438780 Change is 0.000000000000024
Root 4 : 11.590999286495920 Change is 0.000000000000006
Root 5 : 12.420955697590620 Change is 0.000000000000018
Root 6 : 13.426853810147290 Change is 0.000000000000018
Root 7 : 13.704913225478380 Change is -0.000000000447638
Root 8 : 13.704913225888230 Change is -0.000000000000085
Root 9 : 14.081471745619020 Change is 0.000000000000006
Root 10 : 15.797663691007880 Change is 0.000000000000030
Convergence on energies, max DE= 4.48D-10.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 2.8835 8.3147 1.4520
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 0.4217 0.1778 0.0585
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.2539 -0.7539 0.0000 2.1407 0.8285
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 -0.2863 0.0819 0.2085
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 0.0866 0.0075 0.0101
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.5313 0.3195 0.0000 0.3844 0.4414
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 0.0000 0.0000 0.0000
10 -0.6339 -1.0543 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 -1.1360 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 -0.8874 -0.8874 -0.6856 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.3436 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.0543 0.6339
<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 0.0000 0.0000 0.0000 0.0000
10 562.0870 -562.0870 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 -0.8254 0.8254 0.5503
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 0.0365 -0.0365 -0.0243
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.6662 -0.2409 0.0000 0.9071 0.6047
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -0.8599 eV -1441.77 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.69936
1A -> 4A -0.10059
1B -> 2B 0.69936
1B -> 4B 0.10059
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.997828934990
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 7.1279 eV 173.94 nm f=1.4520 <S**2>=0.000
1A -> 2A 0.68358
1A -> 4A -0.17877
1B -> 2B 0.68358
1B -> 4B -0.17877
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.7647 eV 115.18 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70583
1B -> 3B 0.70583
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.5910 eV 106.97 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10235
1A -> 4A 0.69762
1B -> 2B 0.10235
1B -> 4B -0.69762
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.4210 eV 99.82 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70615
1B -> 3B 0.70615
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.4269 eV 92.34 nm f=0.0585 <S**2>=0.000
1A -> 2A 0.17836
1A -> 4A 0.68408
1B -> 2B 0.17836
1B -> 4B 0.68408
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7049 eV 90.47 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.14668
1A -> 6A 0.69133
1B -> 5B -0.69133
1B -> 6B 0.14666
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.7049 eV 90.47 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.69133
1A -> 6A 0.14668
1B -> 5B -0.14666
1B -> 6B -0.69133
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0815 eV 88.05 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70556
1B -> 7B -0.70556
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7977 eV 78.48 nm f=0.8285 <S**2>=0.000
1A -> 5A 0.30027
1A -> 6A -0.64018
1B -> 5B -0.64019
1B -> 6B 0.30025
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 33 4.062911
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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 2.150000( 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
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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 0.2461289342 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.62D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:02:46 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 17:02:46 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160676.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.961003913342759
DIIS: error= 1.03D-03 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.961003913342759 IErMin= 1 ErrMin= 1.03D-03
ErrMax= 1.03D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-05 BMatP= 2.54D-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= 1.732 Goal= None Shift= 0.000
Gap= 1.732 Goal= None Shift= 0.000
GapD= 1.732 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
RMSDP=5.49D-05 MaxDP=1.24D-03 OVMax= 2.83D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.961015660364245 Delta-E= -0.000011747021 Rises=F Damp=F
DIIS: error= 2.82D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.961015660364245 IErMin= 2 ErrMin= 2.82D-05
ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-08 BMatP= 2.54D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.277D-01 0.103D+01
Coeff: -0.277D-01 0.103D+01
Gap= 0.196 Goal= None Shift= 0.000
Gap= 0.196 Goal= None Shift= 0.000
RMSDP=6.04D-06 MaxDP=1.20D-04 DE=-1.17D-05 OVMax= 1.68D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.961015022726352 Delta-E= 0.000000637638 Rises=F Damp=F
DIIS: error= 1.09D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.961015022726352 IErMin= 1 ErrMin= 1.09D-05
ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 3.23D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.196 Goal= None Shift= 0.000
Gap= 0.196 Goal= None Shift= 0.000
RMSDP=6.04D-06 MaxDP=1.20D-04 DE= 6.38D-07 OVMax= 9.00D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.961015022967279 Delta-E= -0.000000000241 Rises=F Damp=F
DIIS: error= 2.70D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.961015022967279 IErMin= 2 ErrMin= 2.70D-07
ErrMax= 2.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-12 BMatP= 3.23D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.271D-01 0.103D+01
Coeff: -0.271D-01 0.103D+01
Gap= 0.196 Goal= None Shift= 0.000
Gap= 0.196 Goal= None Shift= 0.000
RMSDP=5.94D-08 MaxDP=1.58D-06 DE=-2.41D-10 OVMax= 1.18D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.961015022969448 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.52D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.961015022969448 IErMin= 3 ErrMin= 2.52D-08
ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.88D-14 BMatP= 4.53D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.309D-02-0.144D+00 0.114D+01
Coeff: 0.309D-02-0.144D+00 0.114D+01
Gap= 0.196 Goal= None Shift= 0.000
Gap= 0.196 Goal= None Shift= 0.000
RMSDP=7.27D-09 MaxDP=1.79D-07 DE=-2.17D-12 OVMax= 1.45D-07
SCF Done: E(UBHandHLYP) = -0.961015022969 A.U. after 5 cycles
NFock= 5 Conv=0.73D-08 -V/T= 2.3262
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.246241890459D-01 PE=-2.284015131948D+00 EE= 3.522469857049D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12451638D+02
**** Warning!!: The largest beta MO coefficient is 0.12451638D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -1.024457182200222
Root 2 : 7.060791309647625
Root 3 : 10.733544639358690
Root 4 : 11.514782280617090
Root 5 : 12.382777529529360
Root 6 : 13.338179553568960
Root 7 : 13.722767280278020
Root 8 : 13.722767366309340
Root 9 : 13.855593456607120
Root 10 : 15.781015378167940
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 0.001198783718524
Root 3 not converged, maximum delta is 0.001948437137961
Root 4 not converged, maximum delta is 0.002933660216185
Root 5 not converged, maximum delta is 0.003117353549153
Root 6 not converged, maximum delta is 0.003389860020888
Root 7 not converged, maximum delta is 0.335859933433846
Root 8 not converged, maximum delta is 0.335857927879049
Root 9 not converged, maximum delta is 0.003767743252948
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.024560399481808 Change is -0.000103217281586
Root 2 : 7.060644265723631 Change is -0.000147043923994
Root 3 : 10.732918165033010 Change is -0.000626474325676
Root 4 : 11.514026529941760 Change is -0.000755750675330
Root 5 : 12.381883276950290 Change is -0.000894252579070
Root 6 : 13.337503631442450 Change is -0.000675922126507
Root 7 : 13.722501947731010 Change is -0.000265332547006
Root 8 : 13.722501948152300 Change is -0.000265418157038
Root 9 : 13.853557958168020 Change is -0.002035498439093
Root 10 : 15.780858419874930 Change is -0.000156958293004
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 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 0.460115048396651
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.460114838073634
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.024560517499788 Change is -0.000000118017980
Root 2 : 7.060643949283826 Change is -0.000000316439805
Root 3 : 10.732917175155400 Change is -0.000000989877612
Root 4 : 11.514018128539930 Change is -0.000008401401828
Root 5 : 12.381882246102750 Change is -0.000001030847540
Root 6 : 13.337497909510260 Change is -0.000005721932195
Root 7 : 13.722501487580540 Change is -0.000000460571767
Root 8 : 13.722501487677100 Change is -0.000000460053913
Root 9 : 13.853552798618190 Change is -0.000005159549833
Root 10 : 15.780858418029260 Change is -0.000000001845675
Iteration 4 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 has converged.
New state 7 was old state 8
Root 7 not converged, maximum delta is 0.002519266798626
New state 8 was old state 7
Root 8 not converged, maximum delta is 0.002517130081244
Root 9 has converged.
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.024560517499809 Change is -0.000000000000021
Root 2 : 7.060643949283802 Change is -0.000000000000024
Root 3 : 10.732917175155340 Change is -0.000000000000054
Root 4 : 11.514018128539940 Change is 0.000000000000012
Root 5 : 12.381882246102710 Change is -0.000000000000048
Root 6 : 13.337497909510290 Change is 0.000000000000030
Root 7 : 13.722501487213800 Change is -0.000000000463299
Root 8 : 13.722501487580540 Change is 0.000000000000000
Root 9 : 13.853552798618140 Change is -0.000000000000054
Root 10 : 15.780858417347570 Change is -0.000000000681686
Convergence on energies, max DE= 6.82D-10.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 2.9438 8.6660 1.4991
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 0.4216 0.1778 0.0581
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.2556 -0.7549 0.0000 2.1464 0.8298
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 -0.2771 0.0768 0.1973
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 0.0953 0.0091 0.0124
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.5299 0.3186 0.0000 0.3823 0.4394
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 0.0000 0.0000 0.0000
10 -0.6472 -1.0764 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 -1.1259 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 -0.8872 -0.8872 -0.6716 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.3872 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.0764 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 0.0000 0.0000 0.0000 0.0000
10 574.6598 -574.6649 0.0000 -0.0017
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 -0.8158 0.8158 0.5438
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 0.0402 -0.0402 -0.0268
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.6653 -0.2405 0.0000 0.9058 0.6039
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.0246 eV -1210.12 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.69970
1B -> 2B 0.69970
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.998666930816
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 7.0606 eV 175.60 nm f=1.4991 <S**2>=0.000
1A -> 2A 0.68321
1A -> 4A -0.18013
1B -> 2B 0.68321
1B -> 4B -0.18013
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.7329 eV 115.52 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70580
1B -> 3B 0.70580
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.5140 eV 107.68 nm f=0.0000 <S**2>=2.000
1A -> 2A -0.10004
1A -> 4A 0.69798
1B -> 2B 0.10004
1B -> 4B -0.69798
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.3819 eV 100.13 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70614
1B -> 3B 0.70614
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.3375 eV 92.96 nm f=0.0581 <S**2>=0.000
1A -> 2A 0.17970
1A -> 4A 0.68371
1B -> 2B 0.17970
1B -> 4B 0.68371
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7225 eV 90.35 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.33837
1A -> 6A 0.62046
1B -> 5B -0.62045
1B -> 6B 0.33839
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.7225 eV 90.35 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.62046
1A -> 6A 0.33838
1B -> 5B -0.33839
1B -> 6B -0.62045
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.8536 eV 89.50 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70567
1B -> 7B -0.70567
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7809 eV 78.57 nm f=0.8298 <S**2>=0.000
1A -> 5A 0.26615
1A -> 6A -0.65510
1B -> 5B -0.65510
1B -> 6B 0.26616
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:02:52 2021, MaxMem= 33554432 cpu: 4.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 34 4.157397
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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 2.200000( 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
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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 0.2405350948 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:02:53 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= 1.66D-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 17:02:53 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:02:53 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 17:02:53 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160648.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.956020031255521
DIIS: error= 9.60D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.956020031255521 IErMin= 1 ErrMin= 9.60D-04
ErrMax= 9.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-05 BMatP= 2.24D-05
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.60D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.704 Goal= None Shift= 0.000
Gap= 1.704 Goal= None Shift= 0.000
RMSDP=5.35D-05 MaxDP=1.22D-03 OVMax= 2.69D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.956030545229534 Delta-E= -0.000010513974 Rises=F Damp=F
DIIS: error= 2.51D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.956030545229534 IErMin= 2 ErrMin= 2.51D-05
ErrMax= 2.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-08 BMatP= 2.24D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.278D-01 0.103D+01
Coeff: -0.278D-01 0.103D+01
Gap= 0.189 Goal= None Shift= 0.000
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=5.93D-06 MaxDP=1.19D-04 DE=-1.05D-05 OVMax= 1.60D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.956030115814712 Delta-E= 0.000000429415 Rises=F Damp=F
DIIS: error= 1.25D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.956030115814712 IErMin= 1 ErrMin= 1.25D-05
ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-09 BMatP= 3.41D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.189 Goal= None Shift= 0.000
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=5.93D-06 MaxDP=1.19D-04 DE= 4.29D-07 OVMax= 6.88D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.956030116004269 Delta-E= -0.000000000190 Rises=F Damp=F
DIIS: error= 2.10D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.956030116004269 IErMin= 2 ErrMin= 2.10D-07
ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-12 BMatP= 3.41D-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= 0.189 Goal= None Shift= 0.000
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=4.45D-08 MaxDP=1.16D-06 DE=-1.90D-10 OVMax= 8.30D-07
Cycle 5 Pass 1 IDiag 1:
E=-0.956030116005409 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.66D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.956030116005409 IErMin= 3 ErrMin= 1.66D-08
ErrMax= 1.66D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-14 BMatP= 3.10D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.228D-02-0.120D+00 0.112D+01
Coeff: 0.228D-02-0.120D+00 0.112D+01
Gap= 0.189 Goal= None Shift= 0.000
Gap= 0.189 Goal= None Shift= 0.000
RMSDP=5.12D-09 MaxDP=1.31D-07 DE=-1.14D-12 OVMax= 1.01D-07
SCF Done: E(UBHandHLYP) = -0.956030116005 A.U. after 5 cycles
NFock= 5 Conv=0.51D-08 -V/T= 2.3194
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.245947156239D-01 PE=-2.268607212340D+00 EE= 3.474472858966D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:02:55 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12432158D+02
**** Warning!!: The largest beta MO coefficient is 0.12432158D+02
Leave Link 801 at Wed Jan 20 17:02:55 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 7 was old state 9
New state 8 was old state 7
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -1.179627212096400
Root 2 : 6.999773223958871
Root 3 : 10.699436507507760
Root 4 : 11.442808770912440
Root 5 : 12.343788518459300
Root 6 : 13.255899037445160
Root 7 : 13.645579403190040
Root 8 : 13.744453103458420
Root 9 : 13.744453234714550
Root 10 : 15.769542478387620
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 0.001104066314880
Root 3 not converged, maximum delta is 0.001793841049425
Root 4 not converged, maximum delta is 0.002883499208908
Root 5 not converged, maximum delta is 0.002867129907006
Root 6 not converged, maximum delta is 0.003601705698188
Root 7 not converged, maximum delta is 0.003879165005748
Root 8 not converged, maximum delta is 0.292423788834484
Root 9 not converged, maximum delta is 0.292425106201923
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.179725209767341 Change is -0.000097997670941
Root 2 : 6.999646719996410 Change is -0.000126503962461
Root 3 : 10.698804129160900 Change is -0.000632378346859
Root 4 : 11.442062771631660 Change is -0.000745999280783
Root 5 : 12.342911402452860 Change is -0.000877116006442
Root 6 : 13.255206539713160 Change is -0.000692497732000
Root 7 : 13.643268276398480 Change is -0.002311126791553
Root 8 : 13.744185216395040 Change is -0.000267887063380
Root 9 : 13.744185216925540 Change is -0.000268017789004
Root 10 : 15.769439498655650 Change is -0.000102979731964
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 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 0.349830996360632
Root 9 not converged, maximum delta is 0.349830593455184
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.179725284141822 Change is -0.000000074374481
Root 2 : 6.999646449365183 Change is -0.000000270631228
Root 3 : 10.698803022933910 Change is -0.000001106226988
Root 4 : 11.442053651441800 Change is -0.000009120189855
Root 5 : 12.342910445467580 Change is -0.000000956985278
Root 6 : 13.255200223195300 Change is -0.000006316517857
Root 7 : 13.643262304705280 Change is -0.000005971693198
Root 8 : 13.744184923677800 Change is -0.000000292717236
Root 9 : 13.744184923687600 Change is -0.000000293237947
Root 10 : 15.769439498655270 Change is -0.000000000000387
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.0042 9.0250 1.5477
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 0.4229 0.1788 0.0581
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.2570 -0.7558 0.0000 2.1512 0.8311
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 -0.2682 0.0719 0.1864
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 0.1035 0.0107 0.0147
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.5285 0.3178 0.0000 0.3804 0.4376
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 0.0000 0.0000 0.0000
10 -0.6606 -1.0987 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 -1.1148 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 -0.8861 -0.8861 -0.6557 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.4302 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.0987 0.6606
<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 0.0000 0.0000 0.0000 0.0000
10 587.2375 -587.2362 0.0000 0.0004
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 -0.8056 0.8056 0.5371
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 0.0438 -0.0438 -0.0292
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.6644 -0.2402 0.0000 0.9046 0.6031
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.1797 eV -1050.96 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70000
1B -> 2B 0.70000
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.999384224352
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 6.9996 eV 177.13 nm f=1.5477 <S**2>=0.000
1A -> 2A 0.68284
1A -> 4A -0.18149
1B -> 2B 0.68284
1B -> 4B -0.18149
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.6988 eV 115.89 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70568
1B -> 3B 0.70568
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.4421 eV 108.36 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69831
1B -> 4B -0.69831
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.3429 eV 100.45 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70613
1B -> 3B 0.70613
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.2552 eV 93.54 nm f=0.0581 <S**2>=0.000
1A -> 2A 0.18103
1A -> 4A 0.68335
1B -> 2B 0.18103
1B -> 4B 0.68335
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6433 eV 90.88 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70570
1B -> 7B -0.70570
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.7442 eV 90.21 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.63163
1A -> 6A -0.31705
1B -> 5B 0.31735
1B -> 6B 0.63148
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.7442 eV 90.21 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.31705
1A -> 6A 0.63163
1B -> 5B -0.63148
1B -> 6B 0.31735
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7694 eV 78.62 nm f=0.8311 <S**2>=0.000
1A -> 5A 0.70487
1B -> 6B 0.70490
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:03:00 2021, MaxMem= 33554432 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 35 4.251884
Leave Link 108 at Wed Jan 20 17:03:00 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 2.250000( 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 17:03:00 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 0.2351898705 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:03:00 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= 1.69D-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 17:03:00 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:03:00 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 17:03:00 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:03:01 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 R1 and R2 ints in memory in canonical form, NReq=8160648.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.951254970972591
DIIS: error= 8.96D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.951254970972591 IErMin= 1 ErrMin= 8.96D-04
ErrMax= 8.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-05 BMatP= 1.97D-05
IDIUse=3 WtCom= 9.91D-01 WtEn= 8.96D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.672 Goal= None Shift= 0.000
Gap= 1.672 Goal= None Shift= 0.000
RMSDP=5.19D-05 MaxDP=1.19D-03 OVMax= 2.56D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.951264378665932 Delta-E= -0.000009407693 Rises=F Damp=F
DIIS: error= 2.31D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.951264378665932 IErMin= 2 ErrMin= 2.31D-05
ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-08 BMatP= 1.97D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.278D-01 0.103D+01
Coeff: -0.278D-01 0.103D+01
Gap= 0.183 Goal= None Shift= 0.000
Gap= 0.183 Goal= None Shift= 0.000
RMSDP=5.79D-06 MaxDP=1.18D-04 DE=-9.41D-06 OVMax= 1.53D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.951263975791441 Delta-E= 0.000000402874 Rises=F Damp=F
DIIS: error= 1.07D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.951263975791441 IErMin= 1 ErrMin= 1.07D-05
ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-09 BMatP= 2.43D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.183 Goal= None Shift= 0.000
Gap= 0.183 Goal= None Shift= 0.000
RMSDP=5.79D-06 MaxDP=1.18D-04 DE= 4.03D-07 OVMax= 4.87D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.951263975911092 Delta-E= -0.000000000120 Rises=F Damp=F
DIIS: error= 1.75D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.951263975911092 IErMin= 2 ErrMin= 1.75D-07
ErrMax= 1.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-12 BMatP= 2.43D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.230D-01 0.102D+01
Coeff: -0.230D-01 0.102D+01
Gap= 0.183 Goal= None Shift= 0.000
Gap= 0.183 Goal= None Shift= 0.000
RMSDP=2.50D-08 MaxDP=6.37D-07 DE=-1.20D-10 OVMax= 5.28D-07
Cycle 5 Pass 1 IDiag 1:
E=-0.951263975911599 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.14D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.951263975911599 IErMin= 3 ErrMin= 1.14D-08
ErrMax= 1.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.82D-15 BMatP= 2.12D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.130D-02-0.751D-01 0.107D+01
Coeff: 0.130D-02-0.751D-01 0.107D+01
Gap= 0.183 Goal= None Shift= 0.000
Gap= 0.183 Goal= None Shift= 0.000
RMSDP=2.90D-09 MaxDP=8.93D-08 DE=-5.07D-13 OVMax= 1.41D-07
SCF Done: E(UBHandHLYP) = -0.951263975912 A.U. after 5 cycles
NFock= 5 Conv=0.29D-08 -V/T= 2.3123
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.248637563420D-01 PE=-2.254148810159D+00 EE= 3.428312074207D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:03:02 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12410590D+02
**** Warning!!: The largest beta MO coefficient is 0.12410590D+02
Leave Link 801 at Wed Jan 20 17:03:02 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -1.325958820044059
Root 2 : 6.944585413751521
Root 3 : 10.662229015708020
Root 4 : 11.375543073729640
Root 5 : 12.304589945584520
Root 6 : 13.180206013917010
Root 7 : 13.452269997874700
Root 8 : 13.769670613073680
Root 9 : 13.769670613095230
Root 10 : 15.763103593559180
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 0.001012937825725
Root 3 not converged, maximum delta is 0.001506390931068
Root 4 not converged, maximum delta is 0.002784780209908
Root 5 not converged, maximum delta is 0.002469883415106
Root 6 not converged, maximum delta is 0.003800109496088
Root 7 not converged, maximum delta is 0.003720461040483
New state 8 was old state 9
Root 8 not converged, maximum delta is 0.033700157377932
New state 9 was old state 8
Root 9 not converged, maximum delta is 0.033700545368491
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.326038668389437 Change is -0.000079848345378
Root 2 : 6.944475069382157 Change is -0.000110344369365
Root 3 : 10.661647549935740 Change is -0.000581465772285
Root 4 : 11.374811112799570 Change is -0.000731960930066
Root 5 : 12.303795934355570 Change is -0.000794011228948
Root 6 : 13.179502103121350 Change is -0.000703910795659
Root 7 : 13.449818837763280 Change is -0.002451160111416
Root 8 : 13.769452737643920 Change is -0.000217875451311
Root 9 : 13.769452737705230 Change is -0.000217875368443
Root 10 : 15.763034040729320 Change is -0.000069552829861
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 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 0.204773861287850
Root 9 not converged, maximum delta is 0.204773983401886
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.326038838555755 Change is -0.000000170166318
Root 2 : 6.944474833698255 Change is -0.000000235683902
Root 3 : 10.661646537495970 Change is -0.000001012439770
Root 4 : 11.374800501221800 Change is -0.000010611577772
Root 5 : 12.303793936405480 Change is -0.000001997950087
Root 6 : 13.179495131564950 Change is -0.000006971556397
Root 7 : 13.449812383515020 Change is -0.000006454248262
Root 8 : 13.769452428649600 Change is -0.000000308994316
Root 9 : 13.769452428662330 Change is -0.000000309042907
Root 10 : 15.763034039884890 Change is -0.000000000844431
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.0646 9.3916 1.5979
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 0.4255 0.1810 0.0585
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.2581 -0.7565 0.0000 2.1553 0.8323
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 -0.2594 0.0673 0.1758
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 0.1112 0.0124 0.0170
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.5274 0.3171 0.0000 0.3787 0.4358
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 0.0000 0.0000 0.0000
10 -0.6741 -1.1211 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 -1.1030 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 -0.8840 -0.8840 -0.6381 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.4726 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.1211 0.6741
<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 0.0000 0.0000 0.0000 0.0000
10 599.7972 -599.8001 0.0000 -0.0010
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 -0.7950 0.7950 0.5300
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 0.0473 -0.0473 -0.0315
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.6635 -0.2399 0.0000 0.9034 0.6023
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.3260 eV -935.00 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70029
1B -> 2B 0.70029
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -0.999995008679
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 6.9445 eV 178.54 nm f=1.5979 <S**2>=0.000
1A -> 2A 0.68246
1A -> 4A 0.18285
1B -> 2B 0.68246
1B -> 4B 0.18285
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.6616 eV 116.29 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70543
1B -> 3B 0.70543
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.3748 eV 109.00 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.69861
1B -> 4B 0.69861
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.3038 eV 100.77 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70613
1B -> 3B 0.70613
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.1795 eV 94.07 nm f=0.0585 <S**2>=0.000
1A -> 2A 0.18236
1A -> 4A -0.68298
1B -> 2B 0.18236
1B -> 4B -0.68298
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.4498 eV 92.18 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70560
1B -> 7B -0.70560
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.7695 eV 90.04 nm f=0.0000 <S**2>=2.000
1A -> 5A -0.56896
1A -> 6A -0.41925
1B -> 5B 0.41926
1B -> 6B 0.56896
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.7695 eV 90.04 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.41925
1A -> 6A -0.56896
1B -> 5B 0.56896
1B -> 6B -0.41926
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7630 eV 78.66 nm f=0.8323 <S**2>=0.000
1A -> 5A 0.14889
1A -> 6A 0.69125
1B -> 5B 0.69125
1B -> 6B 0.14888
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:03:06 2021, MaxMem= 33554432 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 36 4.346370
Leave Link 108 at Wed Jan 20 17:03:06 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 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 17:03:06 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 0.2300770472 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:03:06 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= 1.71D-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 17:03:06 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:03:07 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 17:03:07 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:03:07 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 R1 and R2 ints in memory in canonical form, NReq=8160620.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.946700522879231
DIIS: error= 8.36D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.946700522879231 IErMin= 1 ErrMin= 8.36D-04
ErrMax= 8.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-05 BMatP= 1.73D-05
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.36D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.638 Goal= None Shift= 0.000
Gap= 1.638 Goal= None Shift= 0.000
RMSDP=5.02D-05 MaxDP=1.17D-03 OVMax= 2.44D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.946708941055426 Delta-E= -0.000008418176 Rises=F Damp=F
DIIS: error= 2.13D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.946708941055426 IErMin= 2 ErrMin= 2.13D-05
ErrMax= 2.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 1.73D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.277D-01 0.103D+01
Coeff: -0.277D-01 0.103D+01
Gap= 0.177 Goal= None Shift= 0.000
Gap= 0.177 Goal= None Shift= 0.000
RMSDP=5.64D-06 MaxDP=1.17D-04 DE=-8.42D-06 OVMax= 1.46D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.946708685943184 Delta-E= 0.000000255112 Rises=F Damp=F
DIIS: error= 8.66D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.946708685943184 IErMin= 1 ErrMin= 8.66D-06
ErrMax= 8.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-09 BMatP= 1.84D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.177 Goal= None Shift= 0.000
Gap= 0.177 Goal= None Shift= 0.000
RMSDP=5.64D-06 MaxDP=1.17D-04 DE= 2.55D-07 OVMax= 3.84D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.946708686035582 Delta-E= -0.000000000092 Rises=F Damp=F
DIIS: error= 2.35D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.946708686035582 IErMin= 2 ErrMin= 2.35D-07
ErrMax= 2.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-12 BMatP= 1.84D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.268D-01 0.103D+01
Coeff: -0.268D-01 0.103D+01
Gap= 0.177 Goal= None Shift= 0.000
Gap= 0.177 Goal= None Shift= 0.000
RMSDP=1.31D-08 MaxDP=2.73D-07 DE=-9.24D-11 OVMax= 1.53D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.946708686035203 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.49D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.946708686035582 IErMin= 2 ErrMin= 2.35D-07
ErrMax= 2.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-12 BMatP= 2.44D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.138D-01 0.508D+00 0.506D+00
Coeff: -0.138D-01 0.508D+00 0.506D+00
Gap= 0.177 Goal= None Shift= 0.000
Gap= 0.177 Goal= None Shift= 0.000
RMSDP=1.08D-08 MaxDP=2.37D-07 DE= 3.79D-13 OVMax= 1.38D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.946708686036012 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.03D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.946708686036012 IErMin= 4 ErrMin= 1.03D-07
ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-13 BMatP= 1.14D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.760D-03-0.418D-01 0.290D+00 0.751D+00
Coeff: 0.760D-03-0.418D-01 0.290D+00 0.751D+00
Gap= 0.177 Goal= None Shift= 0.000
Gap= 0.177 Goal= None Shift= 0.000
RMSDP=3.23D-09 MaxDP=7.04D-08 DE=-8.08D-13 OVMax= 4.04D-07
SCF Done: E(UBHandHLYP) = -0.946708686036 A.U. after 6 cycles
NFock= 6 Conv=0.32D-08 -V/T= 2.3051
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.254002248227D-01 PE=-2.240577114597D+00 EE= 3.383911565253D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12388295D+02
**** Warning!!: The largest beta MO coefficient is 0.12388295D+02
Leave Link 801 at Wed Jan 20 17:03:08 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -1.463993897716181
Root 2 : 6.894830839577395
Root 3 : 10.621534835062520
Root 4 : 11.312718871643130
Root 5 : 12.265234555473630
Root 6 : 13.110684766665900
Root 7 : 13.275235114897350
Root 8 : 13.797997207833150
Root 9 : 13.797997208363780
Root 10 : 15.761268036091970
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 0.001488410106552
Root 4 not converged, maximum delta is 0.002879864933375
Root 5 not converged, maximum delta is 0.001991411932472
Root 6 not converged, maximum delta is 0.003968998521374
Root 7 not converged, maximum delta is 0.003737606786718
Root 8 not converged, maximum delta is 0.458916650410047
Root 9 not converged, maximum delta is 0.458916595977181
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.464067680693536 Change is -0.000073782977355
Root 2 : 6.894735372376564 Change is -0.000095467200831
Root 3 : 10.620993886060740 Change is -0.000540949001783
Root 4 : 11.312002438211380 Change is -0.000716433431748
Root 5 : 12.264553184847300 Change is -0.000681370626325
Root 6 : 13.109976410656910 Change is -0.000708356008988
Root 7 : 13.272796032185760 Change is -0.002439082711590
Root 8 : 13.797775850144230 Change is -0.000221357688918
Root 9 : 13.797775850152470 Change is -0.000221358211309
Root 10 : 15.761227534583930 Change is -0.000040501508042
Iteration 3 Dimension 27 NMult 20 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 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.064267418761118
Root 9 not converged, maximum delta is 0.064267483880886
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.464067846484543 Change is -0.000000165791007
Root 2 : 6.894735369665304 Change is -0.000000002711260
Root 3 : 10.620992848979170 Change is -0.000001037081567
Root 4 : 11.311991093452790 Change is -0.000011344758596
Root 5 : 12.264548300803980 Change is -0.000004884043328
Root 6 : 13.109968667498950 Change is -0.000007743157962
Root 7 : 13.272788589898970 Change is -0.000007442286791
Root 8 : 13.797775614073460 Change is -0.000000236070768
Root 9 : 13.797775614082630 Change is -0.000000236069838
Root 10 : 15.761227534583540 Change is -0.000000000000387
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.1250 9.7657 1.6496
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 0.4293 0.1843 0.0592
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 1.2591 -0.7571 0.0000 2.1585 0.8335
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 -0.2509 0.0629 0.1656
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 0.1183 0.0140 0.0194
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.5263 0.3165 0.0000 0.3772 0.4341
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 0.0000 0.0000 0.0000
10 -0.6877 -1.1438 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 -1.0903 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 -0.8809 -0.8809 -0.6183 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.5144 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0000 0.0000 0.0000 0.0000 -1.1438 0.6877
<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 0.0000 0.0000 0.0000 0.0000
10 612.3639 -612.3641 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 -0.7839 0.7839 0.5226
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 0.0508 -0.0508 -0.0339
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.6627 -0.2396 0.0000 0.9023 0.6015
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: 3.000-?Sym -1.4641 eV -846.85 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70054
1B -> 2B 0.70054
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00051219173
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 6.8947 eV 179.82 nm f=1.6496 <S**2>=0.000
1A -> 2A 0.68207
1A -> 4A -0.18423
1B -> 2B 0.68207
1B -> 4B -0.18423
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.6210 eV 116.74 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70499
1B -> 3B 0.70499
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.3120 eV 109.60 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69889
1B -> 4B -0.69889
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.2645 eV 101.09 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70612
1B -> 3B 0.70612
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.1100 eV 94.57 nm f=0.0592 <S**2>=0.000
1A -> 2A 0.18370
1A -> 4A 0.68260
1B -> 2B 0.18370
1B -> 4B 0.68260
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.2728 eV 93.41 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70534
1B -> 5B -0.70534
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.7978 eV 89.86 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70228
1B -> 6B 0.70547
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.7978 eV 89.86 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70228
1B -> 7B -0.70547
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7612 eV 78.66 nm f=0.8335 <S**2>=0.000
1A -> 6A 0.64260
1A -> 7A -0.29506
1B -> 6B 0.62627
1B -> 7B -0.32829
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:03:13 2021, MaxMem= 33554432 cpu: 4.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 37 4.440856
Leave Link 108 at Wed Jan 20 17:03:13 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 2.350000( 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 17:03:13 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 0.2251817909 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:03:13 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= 1.72D-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 17:03:13 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:03:13 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 17:03:13 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:03:14 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 R1 and R2 ints in memory in canonical form, NReq=8160620.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.942348514521740
DIIS: error= 7.79D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.942348514521740 IErMin= 1 ErrMin= 7.79D-04
ErrMax= 7.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 1.52D-05
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.79D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.603 Goal= None Shift= 0.000
Gap= 1.603 Goal= None Shift= 0.000
RMSDP=4.87D-05 MaxDP=1.14D-03 OVMax= 2.32D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.942356051020681 Delta-E= -0.000007536499 Rises=F Damp=F
DIIS: error= 1.98D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.942356051020681 IErMin= 2 ErrMin= 1.98D-05
ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-08 BMatP= 1.52D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.277D-01 0.103D+01
Coeff: -0.277D-01 0.103D+01
Gap= 0.171 Goal= None Shift= 0.000
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=5.49D-06 MaxDP=1.15D-04 DE=-7.54D-06 OVMax= 1.39D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.942356386024583 Delta-E= -0.000000335004 Rises=F Damp=F
DIIS: error= 9.76D-06 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.942356386024583 IErMin= 1 ErrMin= 9.76D-06
ErrMax= 9.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-09 BMatP= 2.34D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.171 Goal= None Shift= 0.000
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=5.49D-06 MaxDP=1.15D-04 DE=-3.35D-07 OVMax= 4.84D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.942356386166695 Delta-E= -0.000000000142 Rises=F Damp=F
DIIS: error= 2.52D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.942356386166695 IErMin= 2 ErrMin= 2.52D-07
ErrMax= 2.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-12 BMatP= 2.34D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.301D-01 0.103D+01
Coeff: -0.301D-01 0.103D+01
Gap= 0.171 Goal= None Shift= 0.000
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=2.93D-08 MaxDP=7.35D-07 DE=-1.42D-10 OVMax= 4.90D-07
Cycle 5 Pass 1 IDiag 1:
E=-0.942356386167351 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.41D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.942356386167351 IErMin= 3 ErrMin= 1.41D-08
ErrMax= 1.41D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-15 BMatP= 3.42D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.153D-02-0.774D-01 0.108D+01
Coeff: 0.153D-02-0.774D-01 0.108D+01
Gap= 0.171 Goal= None Shift= 0.000
Gap= 0.171 Goal= None Shift= 0.000
RMSDP=2.76D-09 MaxDP=6.48D-08 DE=-6.56D-13 OVMax= 4.57D-08
SCF Done: E(UBHandHLYP) = -0.942356386167 A.U. after 5 cycles
NFock= 5 Conv=0.28D-08 -V/T= 2.2977
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.261753480268D-01 PE=-2.227833527702D+00 EE= 3.341200026183D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12366711D+02
**** Warning!!: The largest beta MO coefficient is 0.12366711D+02
Leave Link 801 at Wed Jan 20 17:03:15 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -1.594273448698345
Root 2 : 6.850132928680301
Root 3 : 10.577094608297140
Root 4 : 11.254097627747100
Root 5 : 12.225917909165260
Root 6 : 13.046963516686980
Root 7 : 13.114565309949390
Root 8 : 13.828811772549900
Root 9 : 13.828811772568960
Root 10 : 15.763604337987370
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 0.001464937323960
Root 4 not converged, maximum delta is 0.003044432772787
Root 5 not converged, maximum delta is 0.002106042116980
Root 6 not converged, maximum delta is 0.004122515510732
Root 7 not converged, maximum delta is 0.003776758801767
Root 8 not converged, maximum delta is 0.187142080162357
Root 9 not converged, maximum delta is 0.187144892209012
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.594342815201240 Change is -0.000069366502895
Root 2 : 6.850047064723384 Change is -0.000085863956917
Root 3 : 10.576563176420470 Change is -0.000531431876661
Root 4 : 11.253400458125140 Change is -0.000697169621964
Root 5 : 12.225335334003370 Change is -0.000582575161893
Root 6 : 13.046257556099110 Change is -0.000705960587871
Root 7 : 13.112280160039810 Change is -0.002285149909578
Root 8 : 13.828619282480570 Change is -0.000192490069337
Root 9 : 13.828619282555950 Change is -0.000192490013013
Root 10 : 15.763571126096600 Change is -0.000033211890770
Iteration 3 Dimension 27 NMult 20 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 0.001107878866325
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.149808939186106
Root 9 not converged, maximum delta is 0.149809946111935
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.594342972877712 Change is -0.000000157676472
Root 2 : 6.850047064412993 Change is -0.000000000310391
Root 3 : 10.576561924466430 Change is -0.000001251954051
Root 4 : 11.253388511814240 Change is -0.000011946310901
Root 5 : 12.225324973171800 Change is -0.000010360831568
Root 6 : 13.046249133255830 Change is -0.000008422843271
Root 7 : 13.112274231717950 Change is -0.000005928321858
Root 8 : 13.828619005748800 Change is -0.000000276731767
Root 9 : 13.828619005768050 Change is -0.000000276787904
Root 10 : 15.763571126089740 Change is -0.000000000006858
Iteration 4 Dimension 28 NMult 27 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 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
No map to state 10
Excitation Energies [eV] at current iteration:
Root 1 : -1.594342972877652 Change is 0.000000000000060
Root 2 : 6.850047064413006 Change is 0.000000000000012
Root 3 : 10.576561924466430 Change is 0.000000000000000
Root 4 : 11.253388511814190 Change is -0.000000000000048
Root 5 : 12.225324608546610 Change is -0.000000364625196
Root 6 : 13.046249133255790 Change is -0.000000000000048
Root 7 : 13.112274231717930 Change is -0.000000000000018
Root 8 : 13.828619005748780 Change is -0.000000000000018
Root 9 : 13.828619005768030 Change is -0.000000000000018
Root 10 : 15.493935119463830
Iteration 5 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 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.002726256083775
Excitation Energies [eV] at current iteration:
Root 1 : -1.594342972877673 Change is -0.000000000000021
Root 2 : 6.850047064412988 Change is -0.000000000000018
Root 3 : 10.576561924466430 Change is 0.000000000000000
Root 4 : 11.253388511814220 Change is 0.000000000000030
Root 5 : 12.225324608469400 Change is -0.000000000077206
Root 6 : 13.046249133255800 Change is 0.000000000000012
Root 7 : 13.112274231717900 Change is -0.000000000000030
Root 8 : 13.828619005748760 Change is -0.000000000000018
Root 9 : 13.828619005768060 Change is 0.000000000000030
Root 10 : 15.491045496553240 Change is -0.002889622910591
Iteration 6 Dimension 30 NMult 29 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 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001089726719512
Root 9 not converged, maximum delta is 0.001089724696313
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.594342972877673 Change is 0.000000000000000
Root 2 : 6.850047064413006 Change is 0.000000000000018
Root 3 : 10.576561924466430 Change is 0.000000000000000
Root 4 : 11.253388511814200 Change is -0.000000000000024
Root 5 : 12.225324608469340 Change is -0.000000000000060
Root 6 : 13.046249133255800 Change is 0.000000000000006
Root 7 : 13.112274231717930 Change is 0.000000000000024
Root 8 : 13.828619005748790 Change is 0.000000000000024
Root 9 : 13.828619005768030 Change is -0.000000000000024
Root 10 : 15.491042137213780 Change is -0.000003359339462
Convergence on energies, max DE= 3.36D-06.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.1855 10.1474 1.7030
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 0.4345 0.1888 0.0603
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2425 0.0588 0.1557
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 0.1251 0.0156 0.0218
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -1.0769 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 -0.8769 -0.8769 -0.5958 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.5555 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.0255 -0.0255 2.5314 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.7725 0.7725 0.5150
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 0.0543 -0.0543 -0.0362
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -1.5943 eV -777.65 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70077
1B -> 2B 0.70077
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00094741487
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 6.8500 eV 181.00 nm f=1.7030 <S**2>=0.000
1A -> 2A 0.68168
1A -> 4A -0.18562
1B -> 2B 0.68168
1B -> 4B -0.18562
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.5766 eV 117.23 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70434
1B -> 3B 0.70434
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.2534 eV 110.17 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69914
1B -> 4B -0.69914
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.2253 eV 101.42 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70611
1B -> 3B 0.70611
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 13.0462 eV 95.03 nm f=0.0603 <S**2>=0.000
1A -> 2A 0.18505
1A -> 4A 0.68221
1B -> 2B 0.18505
1B -> 4B 0.68221
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.1123 eV 94.56 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70485
1B -> 5B -0.70485
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8286 eV 89.66 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.10370
1A -> 7A -0.69910
1B -> 6B 0.69910
1B -> 7B 0.10369
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.8286 eV 89.66 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.69910
1A -> 7A -0.10370
1B -> 6B 0.10369
1B -> 7B -0.69910
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.4910 eV 80.04 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70609
1B -> 5B 0.70609
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:03:20 2021, MaxMem= 33554432 cpu: 4.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 38 4.535343
Leave Link 108 at Wed Jan 20 17:03:20 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 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
Leave Link 202 at Wed Jan 20 17:03:20 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 0.2204905036 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:03:20 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= 1.72D-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 17:03:20 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:03:20 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 17:03:20 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:03:21 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 R1 and R2 ints in memory in canonical form, NReq=8160620.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.938191018549676
DIIS: error= 7.26D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.938191018549676 IErMin= 1 ErrMin= 7.26D-04
ErrMax= 7.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.33D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.26D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.568 Goal= None Shift= 0.000
Gap= 1.568 Goal= None Shift= 0.000
RMSDP=4.74D-05 MaxDP=1.11D-03 OVMax= 2.20D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.938197770361233 Delta-E= -0.000006751812 Rises=F Damp=F
DIIS: error= 1.91D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.938197770361233 IErMin= 2 ErrMin= 1.91D-05
ErrMax= 1.91D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-08 BMatP= 1.33D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-01 0.103D+01
Coeff: -0.276D-01 0.103D+01
Gap= 0.165 Goal= None Shift= 0.000
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=5.35D-06 MaxDP=1.14D-04 DE=-6.75D-06 OVMax= 1.32D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.938199243693126 Delta-E= -0.000001473332 Rises=F Damp=F
DIIS: error= 1.35D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.938199243693126 IErMin= 1 ErrMin= 1.35D-05
ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-09 BMatP= 4.57D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.165 Goal= None Shift= 0.000
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=5.35D-06 MaxDP=1.14D-04 DE=-1.47D-06 OVMax= 7.64D-06
Cycle 4 Pass 1 IDiag 1:
E=-0.938199244003954 Delta-E= -0.000000000311 Rises=F Damp=F
DIIS: error= 3.15D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.938199244003954 IErMin= 2 ErrMin= 3.15D-07
ErrMax= 3.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-12 BMatP= 4.57D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.280D-01 0.103D+01
Coeff: -0.280D-01 0.103D+01
Gap= 0.165 Goal= None Shift= 0.000
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=5.75D-08 MaxDP=1.49D-06 DE=-3.11D-10 OVMax= 8.26D-07
Cycle 5 Pass 1 IDiag 1:
E=-0.938199244005455 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 3.87D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.938199244005455 IErMin= 3 ErrMin= 3.87D-08
ErrMax= 3.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-14 BMatP= 6.18D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.119D-02-0.680D-01 0.107D+01
Coeff: 0.119D-02-0.680D-01 0.107D+01
Gap= 0.165 Goal= None Shift= 0.000
Gap= 0.165 Goal= None Shift= 0.000
RMSDP=6.30D-09 MaxDP=2.05D-07 DE=-1.50D-12 OVMax= 4.91D-07
SCF Done: E(UBHandHLYP) = -0.938199244005 A.U. after 5 cycles
NFock= 5 Conv=0.63D-08 -V/T= 2.2902
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.271623453187D-01 PE=-2.215863164565D+00 EE= 3.300110716621D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12386507D+02
**** Warning!!: The largest beta MO coefficient is 0.12386507D+02
Leave Link 801 at Wed Jan 20 17:03:22 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 6 was old state 7
New state 7 was old state 6
New state 8 was old state 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -1.717289551901975
Root 2 : 6.810188804611685
Root 3 : 10.528674374888140
Root 4 : 11.199466650990460
Root 5 : 12.186645295479770
Root 6 : 12.970950067260480
Root 7 : 12.988707984504180
Root 8 : 13.861645931217440
Root 9 : 13.861645931465310
Root 10 : 15.324182765532710
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 0.001404820941482
Root 4 not converged, maximum delta is 0.003179822041416
Root 5 not converged, maximum delta is 0.001605479711507
Root 6 not converged, maximum delta is 0.003573076705296
Root 7 not converged, maximum delta is 0.004189366405223
Root 8 not converged, maximum delta is 0.418056455276213
Root 9 not converged, maximum delta is 0.418057416869988
Root 10 not converged, maximum delta is 0.004235451966173
Excitation Energies [eV] at current iteration:
Root 1 : -1.717355938325464 Change is -0.000066386423489
Root 2 : 6.810045740724574 Change is -0.000143063887111
Root 3 : 10.528169545039170 Change is -0.000504829848968
Root 4 : 11.198790142482880 Change is -0.000676508507577
Root 5 : 12.186274541192340 Change is -0.000370754287423
Root 6 : 12.968809503438010 Change is -0.002140563822464
Root 7 : 12.988006513872650 Change is -0.000701470631533
Root 8 : 13.861451753621960 Change is -0.000194177595483
Root 9 : 13.861451753634110 Change is -0.000194177831205
Root 10 : 15.321489484319590 Change is -0.002693281213123
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 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 0.029222473175252
Root 9 not converged, maximum delta is 0.029222390636356
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.717356087743445 Change is -0.000000149417980
Root 2 : 6.810045649776878 Change is -0.000000090947696
Root 3 : 10.528168258097750 Change is -0.000001286941419
Root 4 : 11.198777740531050 Change is -0.000012401951828
Root 5 : 12.186274123268160 Change is -0.000000417924179
Root 6 : 12.968802354227900 Change is -0.000007149210115
Root 7 : 12.987997829194560 Change is -0.000008684678091
Root 8 : 13.861451437316270 Change is -0.000000316305687
Root 9 : 13.861451437328300 Change is -0.000000316305808
Root 10 : 15.321482650927750 Change is -0.000006833391847
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.2460 10.5364 1.7579
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 0.4408 0.1943 0.0618
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2343 0.0549 0.1463
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 0.1314 0.0173 0.0241
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -1.0628 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 -0.8719 -0.8719 -0.5708 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.5959 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 -0.0045 -0.0045 2.5702 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.7607 0.7607 0.5071
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 0.0579 -0.0579 -0.0386
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -1.7174 eV -721.95 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70098
1B -> 2B 0.70098
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00131092170
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 6.8100 eV 182.06 nm f=1.7579 <S**2>=0.000
1A -> 2A 0.68127
1A -> 4A 0.18703
1B -> 2B 0.68127
1B -> 4B 0.18703
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.5282 eV 117.76 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70345
1B -> 3B 0.70345
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.1988 eV 110.71 nm f=0.0000 <S**2>=2.000
1A -> 4A -0.69937
1B -> 4B 0.69937
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.1863 eV 101.74 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70608
1B -> 3B 0.70608
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.9688 eV 95.60 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70413
1B -> 5B -0.70413
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.9880 eV 95.46 nm f=0.0618 <S**2>=0.000
1A -> 2A 0.18641
1A -> 4A -0.68182
1B -> 2B 0.18641
1B -> 4B -0.68182
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8615 eV 89.45 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.51000
1A -> 7A -0.48929
1B -> 6B 0.66267
1B -> 7B -0.24570
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.8615 eV 89.45 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.48929
1A -> 7A 0.51000
1B -> 6B -0.24570
1B -> 7B -0.66267
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.3215 eV 80.92 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70607
1B -> 5B 0.70607
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 39 4.629829
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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 2.450000( 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
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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 0.2159906974 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160592.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.934220484024543
DIIS: error= 6.75D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.934220484024543 IErMin= 1 ErrMin= 6.75D-04
ErrMax= 6.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 1.17D-05
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.75D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.535 Goal= None Shift= 0.000
Gap= 1.535 Goal= None Shift= 0.000
RMSDP=4.62D-05 MaxDP=1.09D-03 OVMax= 2.10D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.934226535233465 Delta-E= -0.000006051209 Rises=F Damp=F
DIIS: error= 1.85D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.934226535233465 IErMin= 2 ErrMin= 1.85D-05
ErrMax= 1.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-08 BMatP= 1.17D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-01 0.103D+01
Coeff: -0.276D-01 0.103D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.160 Goal= None Shift= 0.000
RMSDP=5.22D-06 MaxDP=1.12D-04 DE=-6.05D-06 OVMax= 1.26D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.934229482897413 Delta-E= -0.000002947664 Rises=F Damp=F
DIIS: error= 1.62D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.934229482897413 IErMin= 1 ErrMin= 1.62D-05
ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-09 BMatP= 7.29D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.160 Goal= None Shift= 0.000
RMSDP=5.22D-06 MaxDP=1.12D-04 DE=-2.95D-06 OVMax= 1.18D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.934229483432479 Delta-E= -0.000000000535 Rises=F Damp=F
DIIS: error= 8.36D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.934229483432479 IErMin= 2 ErrMin= 8.36D-07
ErrMax= 8.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-11 BMatP= 7.29D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.234D-01 0.102D+01
Coeff: -0.234D-01 0.102D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.160 Goal= None Shift= 0.000
RMSDP=1.17D-07 MaxDP=3.86D-06 DE=-5.35D-10 OVMax= 1.05D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.934229483393855 Delta-E= 0.000000000039 Rises=F Damp=F
DIIS: error= 1.82D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.934229483432479 IErMin= 2 ErrMin= 8.36D-07
ErrMax= 1.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-11 BMatP= 2.22D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.176D-01 0.673D+00 0.344D+00
Coeff: -0.176D-01 0.673D+00 0.344D+00
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.160 Goal= None Shift= 0.000
RMSDP=5.98D-08 MaxDP=1.33D-06 DE= 3.86D-11 OVMax= 7.60D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.934229483446020 Delta-E= -0.000000000052 Rises=F Damp=F
DIIS: error= 1.20D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.934229483446020 IErMin= 4 ErrMin= 1.20D-07
ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-13 BMatP= 2.22D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.120D-02-0.626D-01 0.384D-01 0.102D+01
Coeff: 0.120D-02-0.626D-01 0.384D-01 0.102D+01
Gap= 0.160 Goal= None Shift= 0.000
Gap= 0.160 Goal= None Shift= 0.000
RMSDP=6.31D-09 MaxDP=2.05D-07 DE=-5.22D-11 OVMax= 4.76D-07
SCF Done: E(UBHandHLYP) = -0.934229483446 A.U. after 6 cycles
NFock= 6 Conv=0.63D-08 -V/T= 2.2827
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.283363888496D-01 PE=-2.204614665695D+00 EE= 3.260580960158D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12405490D+02
**** Warning!!: The largest beta MO coefficient is 0.12405490D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -1.833497652407229
Root 2 : 6.774455442569518
Root 3 : 10.476145707424220
Root 4 : 11.148622187926480
Root 5 : 12.147786290748890
Root 6 : 12.845115855605130
Root 7 : 12.935596804852860
Root 8 : 13.895943579240680
Root 9 : 13.895943579265590
Root 10 : 15.164995335885530
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 0.001302745770022
Root 4 not converged, maximum delta is 0.003284829023814
Root 5 not converged, maximum delta is 0.001580947209880
Root 6 not converged, maximum delta is 0.003380384198584
Root 7 not converged, maximum delta is 0.004371140624116
Root 8 not converged, maximum delta is 0.245467283225917
Root 9 not converged, maximum delta is 0.245467075692913
Root 10 not converged, maximum delta is 0.004097261757721
Excitation Energies [eV] at current iteration:
Root 1 : -1.833561788357525 Change is -0.000064135950295
Root 2 : 6.774383547221224 Change is -0.000071895348294
Root 3 : 10.475676140052510 Change is -0.000469567371705
Root 4 : 11.147965167546660 Change is -0.000657020379823
Root 5 : 12.147437592563680 Change is -0.000348698185205
Root 6 : 12.843201363791790 Change is -0.001914491813336
Root 7 : 12.934903814986510 Change is -0.000692989866353
Root 8 : 13.895757451127580 Change is -0.000186128113100
Root 9 : 13.895757451141990 Change is -0.000186128123601
Root 10 : 15.162728590968800 Change is -0.002266744916735
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 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 0.002866243642850
Root 9 not converged, maximum delta is 0.002866207261429
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.833561928458877 Change is -0.000000140101352
Root 2 : 6.774383546979605 Change is -0.000000000241619
Root 3 : 10.475674801333900 Change is -0.000001338718616
Root 4 : 11.147952430084830 Change is -0.000012737461832
Root 5 : 12.147437285296310 Change is -0.000000307267376
Root 6 : 12.843195765079260 Change is -0.000005598712530
Root 7 : 12.934894761978180 Change is -0.000009053008322
Root 8 : 13.895757088543960 Change is -0.000000362583617
Root 9 : 13.895757088558390 Change is -0.000000362583605
Root 10 : 15.162723359246890 Change is -0.000005231721908
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.3065 10.9327 1.8145
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 0.4485 0.2011 0.0637
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2264 0.0512 0.1372
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 0.1373 0.0188 0.0264
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -1.0480 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 -0.8659 -0.8659 -0.5418 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.6355 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0168 0.0168 2.6119 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.7484 0.7484 0.4990
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 0.0616 -0.0616 -0.0410
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -1.8336 eV -676.19 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70118
1B -> 2B 0.70118
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00161164739
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 6.7744 eV 183.02 nm f=1.8145 <S**2>=0.000
1A -> 2A 0.68085
1A -> 4A -0.18846
1B -> 2B 0.68085
1B -> 4B -0.18846
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.4757 eV 118.35 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70232
1B -> 3B 0.70232
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.1480 eV 111.22 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69958
1B -> 4B -0.69958
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.1474 eV 102.07 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70605
1B -> 3B 0.70605
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.8432 eV 96.54 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70316
1B -> 5B -0.70316
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.9349 eV 95.85 nm f=0.0637 <S**2>=0.000
1A -> 2A 0.18778
1A -> 4A 0.68141
1B -> 2B 0.18778
1B -> 4B 0.68141
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.8958 eV 89.22 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.57727
1A -> 7A 0.40775
1B -> 6B -0.31381
1B -> 7B 0.63326
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.8958 eV 89.22 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.40775
1A -> 7A 0.57727
1B -> 6B -0.63326
1B -> 7B -0.31381
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.1627 eV 81.77 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70604
1B -> 5B 0.70604
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 40 4.724315
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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 2.500000( 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
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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 0.2116708834 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:03:32 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 17:03:32 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160592.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.930429740972936
DIIS: error= 6.27D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.930429740972936 IErMin= 1 ErrMin= 6.27D-04
ErrMax= 6.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.03D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.27D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.504 Goal= None Shift= 0.000
Gap= 1.504 Goal= None Shift= 0.000
RMSDP=4.51D-05 MaxDP=1.06D-03 OVMax= 2.00D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.930435162687797 Delta-E= -0.000005421715 Rises=F Damp=F
DIIS: error= 1.78D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.930435162687797 IErMin= 2 ErrMin= 1.78D-05
ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-08 BMatP= 1.03D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-01 0.103D+01
Coeff: -0.276D-01 0.103D+01
Gap= 0.155 Goal= None Shift= 0.000
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=5.08D-06 MaxDP=1.10D-04 DE=-5.42D-06 OVMax= 1.21D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.930439461005361 Delta-E= -0.000004298318 Rises=F Damp=F
DIIS: error= 1.44D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.930439461005361 IErMin= 1 ErrMin= 1.44D-05
ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.48D-09 BMatP= 7.48D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.155 Goal= None Shift= 0.000
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=5.08D-06 MaxDP=1.10D-04 DE=-4.30D-06 OVMax= 1.39D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.930439461736819 Delta-E= -0.000000000731 Rises=F Damp=F
DIIS: error= 6.63D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.930439461736819 IErMin= 2 ErrMin= 6.63D-07
ErrMax= 6.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 7.48D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.281D-01 0.103D+01
Coeff: -0.281D-01 0.103D+01
Gap= 0.155 Goal= None Shift= 0.000
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=1.13D-07 MaxDP=2.79D-06 DE=-7.31D-10 OVMax= 1.43D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.930439461741067 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 3.31D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.930439461741067 IErMin= 3 ErrMin= 3.31D-08
ErrMax= 3.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-14 BMatP= 1.19D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.179D-02-0.909D-01 0.109D+01
Coeff: 0.179D-02-0.909D-01 0.109D+01
Gap= 0.155 Goal= None Shift= 0.000
Gap= 0.155 Goal= None Shift= 0.000
RMSDP=9.36D-09 MaxDP=2.28D-07 DE=-4.25D-12 OVMax= 1.38D-07
SCF Done: E(UBHandHLYP) = -0.930439461741 A.U. after 5 cycles
NFock= 5 Conv=0.94D-08 -V/T= 2.2751
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.296746670525D-01 PE=-2.194040120303D+00 EE= 3.222551080737D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12417323D+02
**** Warning!!: The largest beta MO coefficient is 0.12417323D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -1.943321625330266
Root 2 : 6.742863690700220
Root 3 : 10.419435166762950
Root 4 : 11.101354011007780
Root 5 : 12.109009780310060
Root 6 : 12.738101538308260
Root 7 : 12.887320585418110
Root 8 : 13.931239073781850
Root 9 : 13.931239073794030
Root 10 : 15.018213315552600
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 0.001162962529734
Root 4 not converged, maximum delta is 0.003361477069584
Root 5 not converged, maximum delta is 0.001514906081149
Root 6 not converged, maximum delta is 0.003594398707051
Root 7 not converged, maximum delta is 0.004428580375300
Root 8 not converged, maximum delta is 0.153787189257994
Root 9 not converged, maximum delta is 0.153787274790855
Root 10 not converged, maximum delta is 0.003884860408120
Excitation Energies [eV] at current iteration:
Root 1 : -1.943383681589407 Change is -0.000062056259140
Root 2 : 6.742730361265250 Change is -0.000133329434970
Root 3 : 10.418998320337120 Change is -0.000436846425825
Root 4 : 11.100712456948500 Change is -0.000641554059282
Root 5 : 12.108680841139800 Change is -0.000328939170260
Root 6 : 12.736370164020570 Change is -0.001731374287689
Root 7 : 12.886629105372570 Change is -0.000691480045543
Root 8 : 13.931045486600840 Change is -0.000193587181019
Root 9 : 13.931045486614860 Change is -0.000193587179164
Root 10 : 15.016417856344930 Change is -0.001795459207669
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 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 0.017622418340882
Root 9 not converged, maximum delta is 0.017622411098053
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -1.943383810777465 Change is -0.000000129188059
Root 2 : 6.742730287309886 Change is -0.000000073955365
Root 3 : 10.418996902193600 Change is -0.000001418143520
Root 4 : 11.100699432069520 Change is -0.000013024878986
Root 5 : 12.108680605465480 Change is -0.000000235674319
Root 6 : 12.736365875248220 Change is -0.000004288772354
Root 7 : 12.886620591904180 Change is -0.000008513468389
Root 8 : 13.931045086934660 Change is -0.000000399666170
Root 9 : 13.931045086948160 Change is -0.000000399666708
Root 10 : 15.016415463951340 Change is -0.000002392393587
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 X2-Y2-1=-2.33D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.3669 11.3361 1.8727
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 0.4573 0.2092 0.0660
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2186 0.0478 0.1285
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 0.1427 0.0204 0.0287
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -1.0326 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 -0.8590 -0.8590 -0.5079 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.6744 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0385 0.0385 2.6567 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.7359 0.7359 0.4906
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 0.0653 -0.0653 -0.0435
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -1.9434 eV -637.98 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70135
1B -> 2B 0.70135
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00185750578
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 6.7427 eV 183.88 nm f=1.8727 <S**2>=0.000
1A -> 2A 0.68041
1A -> 4A -0.18991
1B -> 2B 0.68041
1B -> 4B -0.18991
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.4190 eV 119.00 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70101
1B -> 3B 0.70101
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.1007 eV 111.69 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69978
1B -> 4B -0.69978
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.1087 eV 102.39 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70600
1B -> 3B 0.70600
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.7364 eV 97.35 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70198
1B -> 5B -0.70198
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.8866 eV 96.21 nm f=0.0660 <S**2>=0.000
1A -> 2A 0.18917
1A -> 4A 0.68100
1B -> 2B 0.18917
1B -> 4B 0.68100
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.9310 eV 89.00 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.32324
1A -> 7A -0.62850
1B -> 6B 0.68480
1B -> 7B -0.17479
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.9310 eV 89.00 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.62850
1A -> 7A -0.32324
1B -> 6B -0.17479
1B -> 7B -0.68480
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.0164 eV 82.57 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70599
1B -> 5B 0.70599
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:03:38 2021, MaxMem= 33554432 cpu: 3.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 41 4.818802
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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 2.550000( 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
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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 0.2075204740 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:03:38 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 17:03:38 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:03:38 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 17:03:38 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:03:38 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 R1 and R2 ints in memory in canonical form, NReq=8160592.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.926811876356035
DIIS: error= 5.80D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.926811876356035 IErMin= 1 ErrMin= 5.80D-04
ErrMax= 5.80D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-06 BMatP= 9.08D-06
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.80D-03
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
RMSDP=4.40D-05 MaxDP=1.03D-03 OVMax= 1.90D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.926816728944833 Delta-E= -0.000004852589 Rises=F Damp=F
DIIS: error= 1.74D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.926816728944833 IErMin= 2 ErrMin= 1.74D-05
ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-08 BMatP= 9.08D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-01 0.103D+01
Coeff: -0.276D-01 0.103D+01
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=4.95D-06 MaxDP=1.08D-04 DE=-4.85D-06 OVMax= 1.15D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.926821736546606 Delta-E= -0.000005007602 Rises=F Damp=F
DIIS: error= 1.50D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.926821736546606 IErMin= 1 ErrMin= 1.50D-05
ErrMax= 1.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-09 BMatP= 6.29D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=4.95D-06 MaxDP=1.08D-04 DE=-5.01D-06 OVMax= 1.80D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.926821737579463 Delta-E= -0.000000001033 Rises=F Damp=F
DIIS: error= 8.25D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.926821737579463 IErMin= 2 ErrMin= 8.25D-07
ErrMax= 8.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-11 BMatP= 6.29D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.400D-01 0.104D+01
Coeff: -0.400D-01 0.104D+01
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=1.54D-07 MaxDP=3.57D-06 DE=-1.03D-09 OVMax= 2.01D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.926821737586216 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 1.42D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.926821737586216 IErMin= 3 ErrMin= 1.42D-07
ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-13 BMatP= 1.82D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.635D-03-0.974D-02 0.101D+01
Coeff: -0.635D-03-0.974D-02 0.101D+01
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=1.75D-08 MaxDP=5.14D-07 DE=-6.75D-12 OVMax= 1.88D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.926821737584785 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 3.36D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.926821737586216 IErMin= 3 ErrMin= 1.42D-07
ErrMax= 3.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 4.45D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.159D-02-0.602D-01 0.734D+00 0.324D+00
Coeff: 0.159D-02-0.602D-01 0.734D+00 0.324D+00
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=1.04D-08 MaxDP=2.32D-07 DE= 1.43D-12 OVMax= 1.32D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.926821737586573 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.11D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.926821737586573 IErMin= 5 ErrMin= 2.11D-09
ErrMax= 2.11D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-16 BMatP= 4.45D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.750D-04 0.339D-02-0.535D-01-0.166D-01 0.107D+01
Coeff: -0.750D-04 0.339D-02-0.535D-01-0.166D-01 0.107D+01
Gap= 0.150 Goal= None Shift= 0.000
Gap= 0.150 Goal= None Shift= 0.000
RMSDP=1.80D-10 MaxDP=5.31D-09 DE=-1.79D-12 OVMax= 8.93D-09
SCF Done: E(UBHandHLYP) = -0.926821737587 A.U. after 7 cycles
NFock= 7 Conv=0.18D-09 -V/T= 2.2676
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.311563654762D-01 PE=-2.184095019858D+00 EE= 3.185964428381D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12421748D+02
**** Warning!!: The largest beta MO coefficient is 0.12421748D+02
Leave Link 801 at Wed Jan 20 17:03:40 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -2.047159979943332
Root 2 : 6.714900718090925
Root 3 : 10.358502615929070
Root 4 : 11.057430010995320
Root 5 : 12.069986589805640
Root 6 : 12.650725947137210
Root 7 : 12.843544539066840
Root 8 : 13.967060643807710
Root 9 : 13.967060643828030
Root 10 : 14.886135904601400
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 0.001006099040162
Root 4 not converged, maximum delta is 0.003414881688751
Root 5 not converged, maximum delta is 0.001402763082634
Root 6 not converged, maximum delta is 0.003748890844443
Root 7 not converged, maximum delta is 0.004509737233494
Root 8 not converged, maximum delta is 0.152408820100189
Root 9 not converged, maximum delta is 0.152408829490589
Root 10 not converged, maximum delta is 0.003977463778548
Excitation Energies [eV] at current iteration:
Root 1 : -2.047219524110680 Change is -0.000059544167348
Root 2 : 6.714770761984200 Change is -0.000129956106725
Root 3 : 10.358147516275030 Change is -0.000355099654048
Root 4 : 11.056797624584890 Change is -0.000632386410435
Root 5 : 12.069676164019850 Change is -0.000310425785794
Root 6 : 12.649122922201260 Change is -0.001603024935945
Root 7 : 12.842847675412870 Change is -0.000696863653969
Root 8 : 13.966856861335260 Change is -0.000203782472443
Root 9 : 13.966856861346990 Change is -0.000203782481035
Root 10 : 14.884375255691640 Change is -0.001760648909759
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 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 0.036323967379145
Root 9 not converged, maximum delta is 0.036323966006140
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.047219640716330 Change is -0.000000116605650
Root 2 : 6.714770701304737 Change is -0.000000060679464
Root 3 : 10.358146170750540 Change is -0.000001345524489
Root 4 : 11.056784252430530 Change is -0.000013372154356
Root 5 : 12.069675934350630 Change is -0.000000229669216
Root 6 : 12.649119531930970 Change is -0.000003390270293
Root 7 : 12.842838923427370 Change is -0.000008751985499
Root 8 : 13.966856429302660 Change is -0.000000432032602
Root 9 : 13.966856429315260 Change is -0.000000432031732
Root 10 : 14.884373800232080 Change is -0.000001455459559
Iteration 4 Dimension 30 NMult 28 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 : -2.047219640716333 Change is -0.000000000000003
Root 2 : 6.714770701304749 Change is 0.000000000000012
Root 3 : 10.358146170750550 Change is 0.000000000000018
Root 4 : 11.056784252430570 Change is 0.000000000000042
Root 5 : 12.069675934350540 Change is -0.000000000000097
Root 6 : 12.649119531930940 Change is -0.000000000000024
Root 7 : 12.842838923427410 Change is 0.000000000000042
Root 8 : 13.966856429043870 Change is -0.000000000258797
Root 9 : 13.966856429056840 Change is -0.000000000258422
Root 10 : 14.884373800232010 Change is -0.000000000000066
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.44D-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 3.4273 11.7465 1.9324
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 0.4674 0.2185 0.0688
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2110 0.0445 0.1203
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 0.1478 0.0219 0.0309
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -1.0167 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 -0.8512 -0.8512 -0.4682 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.7124 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0607 0.0607 2.7047 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.7231 0.7231 0.4821
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 0.0691 -0.0691 -0.0461
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -2.0472 eV -605.62 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70151
1B -> 2B 0.70151
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00205567832
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 6.7148 eV 184.64 nm f=1.9324 <S**2>=0.000
1A -> 2A 0.67997
1A -> 4A -0.19138
1B -> 2B 0.67997
1B -> 4B -0.19138
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.3581 eV 119.70 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69958
1B -> 3B 0.69958
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.0568 eV 112.13 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.69996
1B -> 4B -0.69996
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.0697 eV 102.72 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70593
1B -> 3B 0.70593
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.6491 eV 98.02 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70068
1B -> 5B -0.70068
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.8428 eV 96.54 nm f=0.0688 <S**2>=0.000
1A -> 2A 0.19057
1A -> 4A 0.68057
1B -> 2B 0.19057
1B -> 4B 0.68057
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 13.9669 eV 88.77 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70673
1B -> 7B 0.70648
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 13.9669 eV 88.77 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70673
1B -> 6B -0.70648
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.8844 eV 83.30 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70593
1B -> 5B 0.70593
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 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.73D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160592.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.923360058254866
DIIS: error= 5.36D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.923360058254866 IErMin= 1 ErrMin= 5.36D-04
ErrMax= 5.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.97D-06 BMatP= 7.97D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.36D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.447 Goal= None Shift= 0.000
Gap= 1.447 Goal= None Shift= 0.000
RMSDP=4.30D-05 MaxDP=1.01D-03 OVMax= 1.80D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.923364394549811 Delta-E= -0.000004336295 Rises=F Damp=F
DIIS: error= 1.71D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.923364394549811 IErMin= 2 ErrMin= 1.71D-05
ErrMax= 1.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-08 BMatP= 7.97D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-01 0.103D+01
Coeff: -0.276D-01 0.103D+01
Gap= 0.145 Goal= None Shift= 0.000
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=4.81D-06 MaxDP=1.06D-04 DE=-4.34D-06 OVMax= 1.09D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.923369094220619 Delta-E= -0.000004699671 Rises=F Damp=F
DIIS: error= 1.66D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.923369094220619 IErMin= 1 ErrMin= 1.66D-05
ErrMax= 1.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-09 BMatP= 8.26D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.145 Goal= None Shift= 0.000
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=4.81D-06 MaxDP=1.06D-04 DE=-4.70D-06 OVMax= 2.35D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.923369095976939 Delta-E= -0.000000001756 Rises=F Damp=F
DIIS: error= 9.87D-07 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.923369095976939 IErMin= 2 ErrMin= 9.87D-07
ErrMax= 9.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-11 BMatP= 8.26D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.553D-01 0.106D+01
Coeff: -0.553D-01 0.106D+01
Gap= 0.145 Goal= None Shift= 0.000
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=2.08D-07 MaxDP=4.07D-06 DE=-1.76D-09 OVMax= 2.42D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.923369095989435 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 3.68D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.923369095989435 IErMin= 3 ErrMin= 3.68D-08
ErrMax= 3.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-14 BMatP= 3.47D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.329D-02-0.832D-01 0.108D+01
Coeff: 0.329D-02-0.832D-01 0.108D+01
Gap= 0.145 Goal= None Shift= 0.000
Gap= 0.145 Goal= None Shift= 0.000
RMSDP=9.79D-09 MaxDP=1.88D-07 DE=-1.25D-11 OVMax= 1.52D-07
SCF Done: E(UBHandHLYP) = -0.923369095989 A.U. after 5 cycles
NFock= 5 Conv=0.98D-08 -V/T= 2.2601
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.327624829083D-01 PE=-2.174737778344D+00 EE= 3.150765038344D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12419405D+02
**** Warning!!: The largest beta MO coefficient is 0.12419405D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -2.145387970906830
Root 2 : 6.690333906153404
Root 3 : 10.293619641708530
Root 4 : 11.016589481021800
Root 5 : 12.030225381787280
Root 6 : 12.583540878666350
Root 7 : 12.803910209945720
Root 8 : 14.002950469361860
Root 9 : 14.002950469397340
Root 10 : 14.769924513994330
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 0.001051524803526
Root 4 not converged, maximum delta is 0.003452684346322
Root 5 not converged, maximum delta is 0.001258085740595
Root 6 not converged, maximum delta is 0.003849878345130
Root 7 not converged, maximum delta is 0.004573521421714
Root 8 not converged, maximum delta is 0.157216718326863
Root 9 not converged, maximum delta is 0.157216721546652
Root 10 not converged, maximum delta is 0.003854397238579
Excitation Energies [eV] at current iteration:
Root 1 : -2.145444135133997 Change is -0.000056164227167
Root 2 : 6.690205522483501 Change is -0.000128383669903
Root 3 : 10.293291341883270 Change is -0.000328299825263
Root 4 : 11.015958943934880 Change is -0.000630537086913
Root 5 : 12.029922262687850 Change is -0.000303119099425
Root 6 : 12.582003927631830 Change is -0.001536951034530
Root 7 : 12.803198303839730 Change is -0.000711906106001
Root 8 : 14.002768642657670 Change is -0.000181826704188
Root 9 : 14.002768642669640 Change is -0.000181826727698
Root 10 : 14.768427804063930 Change is -0.001496709930396
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 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 0.001892654288503
Root 9 not converged, maximum delta is 0.001892653584261
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.145444238123024 Change is -0.000000102989027
Root 2 : 6.690205473558527 Change is -0.000000048924974
Root 3 : 10.293289924121480 Change is -0.000001417761789
Root 4 : 11.015945057475110 Change is -0.000013886459771
Root 5 : 12.029921997221360 Change is -0.000000265466491
Root 6 : 12.582001273998910 Change is -0.000002653632912
Root 7 : 12.803188887723040 Change is -0.000009416116687
Root 8 : 14.002768202157270 Change is -0.000000440500403
Root 9 : 14.002768202169060 Change is -0.000000440500584
Root 10 : 14.768426892966960 Change is -0.000000911096976
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 3 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.4876 12.1636 1.9937
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 0.4788 0.2292 0.0719
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.2036 0.0414 0.1124
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 0.1526 0.0233 0.0330
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -1.0002 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 -0.8423 -0.8423 -0.4221 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.7496 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.0833 0.0833 2.7557 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.7100 0.7100 0.4733
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 0.0730 -0.0730 -0.0487
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -2.1454 eV -577.90 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70166
1B -> 2B 0.70166
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00221272442
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 6.6902 eV 185.32 nm f=1.9937 <S**2>=0.000
1A -> 2A 0.67951
1A -> 4A -0.19287
1B -> 2B 0.67951
1B -> 4B -0.19287
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.2933 eV 120.45 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69819
1A -> 5A -0.10082
1B -> 3B 0.69819
1B -> 5B 0.10082
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 11.0159 eV 112.55 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70012
1B -> 4B -0.70012
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 12.0299 eV 103.06 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70584
1B -> 3B 0.70584
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.5820 eV 98.54 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.10183
1A -> 5A 0.69939
1B -> 3B 0.10183
1B -> 5B -0.69939
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.8032 eV 96.84 nm f=0.0719 <S**2>=0.000
1A -> 2A 0.19200
1A -> 4A 0.68013
1B -> 2B 0.19200
1B -> 4B 0.68013
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.0028 eV 88.54 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.13966
1A -> 7A -0.69281
1B -> 6B -0.13970
1B -> 7B 0.69280
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0028 eV 88.54 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.69281
1A -> 7A 0.13966
1B -> 6B -0.69280
1B -> 7B -0.13970
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.7684 eV 83.95 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70585
1B -> 5B 0.70585
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 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
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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 0.1996895127 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.73D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160564.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.920067392894116
DIIS: error= 4.96D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.920067392894116 IErMin= 1 ErrMin= 4.96D-04
ErrMax= 4.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-06 BMatP= 7.01D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.96D-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=4.20D-05 MaxDP=9.80D-04 OVMax= 1.71D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.920071260690548 Delta-E= -0.000003867796 Rises=F Damp=F
DIIS: error= 1.69D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.920071260690548 IErMin= 2 ErrMin= 1.69D-05
ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-08 BMatP= 7.01D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.276D-01 0.103D+01
Coeff: -0.276D-01 0.103D+01
Gap= 0.141 Goal= None Shift= 0.000
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=4.67D-06 MaxDP=1.04D-04 DE=-3.87D-06 OVMax= 1.04D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.920074544492578 Delta-E= -0.000003283802 Rises=F Damp=F
DIIS: error= 1.87D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.920074544492578 IErMin= 1 ErrMin= 1.87D-05
ErrMax= 1.87D-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= 0.141 Goal= None Shift= 0.000
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=4.67D-06 MaxDP=1.04D-04 DE=-3.28D-06 OVMax= 2.93D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.920074547384091 Delta-E= -0.000000002892 Rises=F Damp=F
DIIS: error= 1.15D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.920074547384091 IErMin= 2 ErrMin= 1.15D-06
ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.18D-11 BMatP= 1.38D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.595D-01 0.106D+01
Coeff: -0.595D-01 0.106D+01
Gap= 0.141 Goal= None Shift= 0.000
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=2.63D-07 MaxDP=4.51D-06 DE=-2.89D-09 OVMax= 3.00D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.920074547404590 Delta-E= -0.000000000020 Rises=F Damp=F
DIIS: error= 5.13D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.920074547404590 IErMin= 3 ErrMin= 5.13D-08
ErrMax= 5.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 6.18D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.364D-02-0.834D-01 0.108D+01
Coeff: 0.364D-02-0.834D-01 0.108D+01
Gap= 0.141 Goal= None Shift= 0.000
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=1.07D-08 MaxDP=1.73D-07 DE=-2.05D-11 OVMax= 1.79D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.920074547404643 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 7.07D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.920074547404643 IErMin= 4 ErrMin= 7.07D-09
ErrMax= 7.07D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-15 BMatP= 1.30D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.101D-03-0.220D-02 0.170D-01 0.985D+00
Coeff: 0.101D-03-0.220D-02 0.170D-01 0.985D+00
Gap= 0.141 Goal= None Shift= 0.000
Gap= 0.141 Goal= None Shift= 0.000
RMSDP=7.87D-10 MaxDP=1.77D-08 DE=-5.24D-14 OVMax= 9.71D-08
SCF Done: E(UBHandHLYP) = -0.920074547405 A.U. after 6 cycles
NFock= 6 Conv=0.79D-09 -V/T= 2.2527
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.344756377403D-01 PE=-2.165929739158D+00 EE= 3.116900413374D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12411489D+02
**** Warning!!: The largest beta MO coefficient is 0.12411489D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -2.238355183398559
Root 2 : 6.668880307537036
Root 3 : 10.225100034245210
Root 4 : 10.978547464812060
Root 5 : 11.989106984766690
Root 6 : 12.536703938270020
Root 7 : 12.768040822002290
Root 8 : 14.038607654660820
Root 9 : 14.038607654667320
Root 10 : 14.671568864049440
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 0.001198644124554
Root 4 not converged, maximum delta is 0.003483498594380
Root 5 not converged, maximum delta is 0.001083361762275
Root 6 not converged, maximum delta is 0.003887423592110
Root 7 not converged, maximum delta is 0.004633335113595
Root 8 not converged, maximum delta is 0.005332849779954
Root 9 not converged, maximum delta is 0.005332849415492
Root 10 not converged, maximum delta is 0.003665855252078
Excitation Energies [eV] at current iteration:
Root 1 : -2.238406985060713 Change is -0.000051801662154
Root 2 : 6.668752643073119 Change is -0.000127664463917
Root 3 : 10.224797176051730 Change is -0.000302858193482
Root 4 : 10.977912166460980 Change is -0.000635298351079
Root 5 : 11.988801032812390 Change is -0.000305951954293
Root 6 : 12.535191262643340 Change is -0.001512675626675
Root 7 : 12.767303604819030 Change is -0.000737217183253
Root 8 : 14.038395901226240 Change is -0.000211753434582
Root 9 : 14.038395901232580 Change is -0.000211753434745
Root 10 : 14.670286386753960 Change is -0.001282477295482
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 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 : -2.238407074594188 Change is -0.000000089533475
Root 2 : 6.668752603284406 Change is -0.000000039788713
Root 3 : 10.224795713359280 Change is -0.000001462692449
Root 4 : 10.977897540394490 Change is -0.000014626066490
Root 5 : 11.988800714195040 Change is -0.000000318617350
Root 6 : 12.535188984243920 Change is -0.000002278399420
Root 7 : 12.767293125673820 Change is -0.000010479145214
Root 8 : 14.038395437768860 Change is -0.000000463457379
Root 9 : 14.038395437775110 Change is -0.000000463457469
Root 10 : 14.670285778225930 Change is -0.000000608528035
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.5479 12.5875 2.0566
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 0.4913 0.2414 0.0755
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1963 0.0385 0.1049
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 0.1570 0.0246 0.0350
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.9832 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 -0.8326 -0.8326 -0.3696 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.7860 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.1062 0.1062 2.8095 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.6966 0.6966 0.4644
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 0.0771 -0.0771 -0.0514
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -2.2384 eV -553.89 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70179
1B -> 2B 0.70179
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00233449736
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 6.6688 eV 185.92 nm f=2.0566 <S**2>=0.000
1A -> 2A 0.67903
1A -> 4A -0.19440
1B -> 2B 0.67903
1B -> 4B -0.19440
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.2248 eV 121.26 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69699
1A -> 5A -0.10880
1B -> 3B 0.69699
1B -> 5B 0.10880
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.9779 eV 112.94 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70027
1B -> 4B -0.70027
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.9888 eV 103.42 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70574
1B -> 3B 0.70574
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.5352 eV 98.91 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.10963
1A -> 5A 0.69826
1B -> 3B 0.10963
1B -> 5B -0.69826
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.7673 eV 97.11 nm f=0.0755 <S**2>=0.000
1A -> 2A 0.19344
1A -> 4A 0.67968
1B -> 2B 0.19344
1B -> 4B 0.67968
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.0384 eV 88.32 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70517
1B -> 6B 0.70517
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0384 eV 88.32 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70517
1B -> 7B -0.70517
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.6703 eV 84.51 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70575
1B -> 5B 0.70575
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 44 5.102261
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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 2.700000( 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
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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 0.1959915587 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:03:57 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:03:58 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 17:03:58 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160537.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.916926864014250
DIIS: error= 4.59D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.916926864014250 IErMin= 1 ErrMin= 4.59D-04
ErrMax= 4.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-06 BMatP= 6.17D-06
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.59D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.400 Goal= None Shift= 0.000
Gap= 1.400 Goal= None Shift= 0.000
RMSDP=4.11D-05 MaxDP=9.50D-04 OVMax= 1.62D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.916930307805632 Delta-E= -0.000003443791 Rises=F Damp=F
DIIS: error= 1.70D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.916930307805632 IErMin= 2 ErrMin= 1.70D-05
ErrMax= 1.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 6.17D-06
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= 0.137 Goal= None Shift= 0.000
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=4.52D-06 MaxDP=1.01D-04 DE=-3.44D-06 OVMax= 9.88D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.916931322691711 Delta-E= -0.000001014886 Rises=F Damp=F
DIIS: error= 2.19D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.916931322691711 IErMin= 1 ErrMin= 2.19D-05
ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 2.05D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.137 Goal= None Shift= 0.000
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=4.52D-06 MaxDP=1.01D-04 DE=-1.01D-06 OVMax= 3.41D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.916931326863324 Delta-E= -0.000000004172 Rises=F Damp=F
DIIS: error= 1.31D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.916931326863324 IErMin= 2 ErrMin= 1.31D-06
ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.46D-11 BMatP= 2.05D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.607D-01 0.106D+01
Coeff: -0.607D-01 0.106D+01
Gap= 0.137 Goal= None Shift= 0.000
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=3.12D-07 MaxDP=5.51D-06 DE=-4.17D-09 OVMax= 6.43D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.916931326877109 Delta-E= -0.000000000014 Rises=F Damp=F
DIIS: error= 1.03D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.916931326877109 IErMin= 3 ErrMin= 1.03D-06
ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-11 BMatP= 9.46D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.272D-01 0.461D+00 0.566D+00
Coeff: -0.272D-01 0.461D+00 0.566D+00
Gap= 0.137 Goal= None Shift= 0.000
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=6.65D-08 MaxDP=1.40D-06 DE=-1.38D-11 OVMax= 8.40D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.916931326874352 Delta-E= 0.000000000003 Rises=F Damp=F
DIIS: error= 1.11D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.916931326877109 IErMin= 3 ErrMin= 1.03D-06
ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 1.99D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.269D-02-0.598D-01 0.539D+00 0.518D+00
Coeff: 0.269D-02-0.598D-01 0.539D+00 0.518D+00
Gap= 0.137 Goal= None Shift= 0.000
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=3.48D-08 MaxDP=7.50D-07 DE= 2.76D-12 OVMax= 4.36D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.916931326894055 Delta-E= -0.000000000020 Rises=F Damp=F
DIIS: error= 1.52D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.916931326894055 IErMin= 5 ErrMin= 1.52D-09
ErrMax= 1.52D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-17 BMatP= 1.99D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.145D-03 0.328D-02-0.360D-01-0.339D-01 0.107D+01
Coeff: -0.145D-03 0.328D-02-0.360D-01-0.339D-01 0.107D+01
Gap= 0.137 Goal= None Shift= 0.000
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=1.81D-10 MaxDP=2.59D-09 DE=-1.97D-11 OVMax= 4.41D-09
SCF Done: E(UBHandHLYP) = -0.916931326894 A.U. after 7 cycles
NFock= 7 Conv=0.18D-09 -V/T= 2.2454
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.362798978592D-01 PE=-2.157634584058D+00 EE= 3.084318005680D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:04:00 2021, MaxMem= 33554432 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12399434D+02
**** Warning!!: The largest beta MO coefficient is 0.12399434D+02
Leave Link 801 at Wed Jan 20 17:04:00 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -2.326376818188715
Root 2 : 6.650275867933689
Root 3 : 10.153520219001980
Root 4 : 10.943009385646260
Root 5 : 11.945971424881950
Root 6 : 12.509967098677110
Root 7 : 12.735557892986450
Root 8 : 14.073582637069800
Root 9 : 14.073582637080280
Root 10 : 14.592539850803280
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 0.001305324512081
Root 4 not converged, maximum delta is 0.003498487836945
Root 5 not converged, maximum delta is 0.001128492849805
Root 6 not converged, maximum delta is 0.003859113205851
Root 7 not converged, maximum delta is 0.004702347681696
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.003412217099122
Excitation Energies [eV] at current iteration:
Root 1 : -2.326431821284864 Change is -0.000055003096150
Root 2 : 6.650148414152195 Change is -0.000127453781494
Root 3 : 10.153242363918540 Change is -0.000277855083442
Root 4 : 10.942365758397100 Change is -0.000643627249166
Root 5 : 11.945664643157320 Change is -0.000306781724631
Root 6 : 12.508456161538350 Change is -0.001510937138756
Root 7 : 12.734787934433980 Change is -0.000769958552469
Root 8 : 14.073392170155300 Change is -0.000190466914502
Root 9 : 14.073392170165780 Change is -0.000190466914508
Root 10 : 14.591420168152610 Change is -0.001119682650676
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 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 : -2.326431878657480 Change is -0.000000057372615
Root 2 : 6.650148380271180 Change is -0.000000033881016
Root 3 : 10.153240895834610 Change is -0.000001468083923
Root 4 : 10.942349901078750 Change is -0.000015857318347
Root 5 : 11.945664275434910 Change is -0.000000367722410
Root 6 : 12.508453991123050 Change is -0.000002170415303
Root 7 : 12.734776136520690 Change is -0.000011797913290
Root 8 : 14.073392170155290 Change is -0.000000000000012
Root 9 : 14.073392170165750 Change is -0.000000000000030
Root 10 : 14.591419604631540 Change is -0.000000563521070
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.6080 13.0178 2.1209
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 0.5050 0.2550 0.0796
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1893 0.0358 0.0977
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 0.1610 0.0259 0.0369
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.9657 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 -0.8219 -0.8219 -0.3112 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.8217 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.1291 0.1291 2.8657 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.6829 0.6829 0.4553
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 0.0813 -0.0813 -0.0542
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -2.3264 eV -532.94 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70192
1B -> 2B 0.70192
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00242612902
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 6.6501 eV 186.44 nm f=2.1209 <S**2>=0.000
1A -> 2A 0.67854
1A -> 4A -0.19595
1B -> 2B 0.67854
1B -> 4B -0.19595
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.1532 eV 122.11 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69612
1A -> 5A -0.11430
1B -> 3B 0.69612
1B -> 5B 0.11430
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.9423 eV 113.31 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70042
1B -> 4B -0.70042
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.9457 eV 103.79 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 12.5085 eV 99.12 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.11496
1A -> 5A 0.69743
1B -> 3B 0.11496
1B -> 5B -0.69743
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.7348 eV 97.36 nm f=0.0796 <S**2>=0.000
1A -> 2A 0.19490
1A -> 4A 0.67921
1B -> 2B 0.19490
1B -> 4B 0.67921
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.0734 eV 88.10 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.12343
1A -> 7A -0.69588
1B -> 6B 0.68313
1B -> 7B 0.18119
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.0734 eV 88.10 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.69588
1A -> 7A -0.12343
1B -> 6B 0.18119
1B -> 7B -0.68313
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.5914 eV 84.97 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70565
1B -> 5B 0.70565
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 45 5.196747
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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 2.750000( 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
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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 0.1924280759 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.74D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 17:04:05 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160537.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.913931370800040
DIIS: error= 4.26D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.913931370800040 IErMin= 1 ErrMin= 4.26D-04
ErrMax= 4.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-06 BMatP= 5.43D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.26D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.379 Goal= None Shift= 0.000
Gap= 1.379 Goal= None Shift= 0.000
RMSDP=4.01D-05 MaxDP=9.20D-04 OVMax= 1.53D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.913934432898386 Delta-E= -0.000003062098 Rises=F Damp=F
DIIS: error= 1.41D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.913934432898386 IErMin= 2 ErrMin= 1.41D-05
ErrMax= 1.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-08 BMatP= 5.43D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.274D-01 0.103D+01
Coeff: -0.274D-01 0.103D+01
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=4.36D-06 MaxDP=9.82D-05 DE=-3.06D-06 OVMax= 9.35D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.913932886514841 Delta-E= 0.000001546384 Rises=F Damp=F
DIIS: error= 2.57D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.913932886514841 IErMin= 1 ErrMin= 2.57D-05
ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-08 BMatP= 2.88D-08
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=4.36D-06 MaxDP=9.82D-05 DE= 1.55D-06 OVMax= 3.74D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.913932892013852 Delta-E= -0.000000005499 Rises=F Damp=F
DIIS: error= 1.44D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.913932892013852 IErMin= 2 ErrMin= 1.44D-06
ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 2.88D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.588D-01 0.106D+01
Coeff: -0.588D-01 0.106D+01
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=3.40D-07 MaxDP=4.36D-06 DE=-5.50D-09 OVMax= 3.64D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.913932892048634 Delta-E= -0.000000000035 Rises=F Damp=F
DIIS: error= 7.65D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.913932892048634 IErMin= 3 ErrMin= 7.65D-08
ErrMax= 7.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-13 BMatP= 1.20D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.353D-02-0.805D-01 0.108D+01
Coeff: 0.353D-02-0.805D-01 0.108D+01
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=1.29D-08 MaxDP=1.82D-07 DE=-3.48D-11 OVMax= 2.16D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.913932892048719 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.71D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.913932892048719 IErMin= 4 ErrMin= 2.71D-09
ErrMax= 2.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-16 BMatP= 2.13D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.202D-03 0.466D-02-0.756D-01 0.107D+01
Coeff: -0.202D-03 0.466D-02-0.756D-01 0.107D+01
Gap= 0.133 Goal= None Shift= 0.000
Gap= 0.133 Goal= None Shift= 0.000
RMSDP=3.28D-10 MaxDP=4.59D-09 DE=-8.44D-14 OVMax= 7.10D-09
SCF Done: E(UBHandHLYP) = -0.913932892049 A.U. after 6 cycles
NFock= 6 Conv=0.33D-09 -V/T= 2.2381
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.381606616687D-01 PE=-2.149818408960D+00 EE= 3.052967793912D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12384724D+02
**** Warning!!: The largest beta MO coefficient is 0.12384724D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -2.409775237831447
Root 2 : 6.634274589707315
Root 3 : 10.079635651169110
Root 4 : 10.909691086369530
Root 5 : 11.900236981425020
Root 6 : 12.502693885417170
Root 7 : 12.706102643953800
Root 8 : 14.107647131755150
Root 9 : 14.107647131766800
Root 10 : 14.534387075760740
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 0.001368350760702
Root 4 not converged, maximum delta is 0.003531299066132
Root 5 not converged, maximum delta is 0.001330504831785
Root 6 not converged, maximum delta is 0.003763852260353
Root 7 not converged, maximum delta is 0.004788084177486
Root 8 not converged, maximum delta is 0.001089689031120
Root 9 not converged, maximum delta is 0.001089688959186
Root 10 not converged, maximum delta is 0.003773018198996
Excitation Energies [eV] at current iteration:
Root 1 : -2.409818276313604 Change is -0.000043038482157
Root 2 : 6.634147080478960 Change is -0.000127509228355
Root 3 : 10.079382064682660 Change is -0.000253586486451
Root 4 : 10.909036736762260 Change is -0.000654349607273
Root 5 : 11.899937764975650 Change is -0.000299216449378
Root 6 : 12.501180611049270 Change is -0.001513274367898
Root 7 : 12.705297041664960 Change is -0.000805602288847
Root 8 : 14.107449747227710 Change is -0.000197384527443
Root 9 : 14.107449747239490 Change is -0.000197384527310
Root 10 : 14.532937657067460 Change is -0.001449418693279
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 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 : -2.409818331403764 Change is -0.000000055090160
Root 2 : 6.634147049797778 Change is -0.000000030681182
Root 3 : 10.079380633268220 Change is -0.000001431414442
Root 4 : 10.909019816329040 Change is -0.000016920433222
Root 5 : 11.899937357560630 Change is -0.000000407415010
Root 6 : 12.501178390462520 Change is -0.000002220586753
Root 7 : 12.705283833051330 Change is -0.000013208613629
Root 8 : 14.107449261025970 Change is -0.000000486201737
Root 9 : 14.107449261037720 Change is -0.000000486201774
Root 10 : 14.532936944760260 Change is -0.000000712307202
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.6680 13.4544 2.1868
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 0.5197 0.2701 0.0841
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1824 0.0333 0.0910
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 0.1648 0.0272 0.0388
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.9479 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 -0.8105 -0.8105 -0.2480 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.8566 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.1514 0.1514 2.9238 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.6691 0.6691 0.4460
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 0.0857 -0.0857 -0.0571
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -2.4098 eV -514.50 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70203
1B -> 2B 0.70203
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00249209006
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 6.6341 eV 186.89 nm f=2.1868 <S**2>=0.000
1A -> 2A 0.67803
1A -> 4A -0.19753
1B -> 2B 0.67803
1B -> 4B -0.19753
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.0794 eV 123.01 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69567
1A -> 5A -0.11710
1B -> 3B 0.69567
1B -> 5B 0.11710
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.9090 eV 113.65 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70055
1B -> 4B -0.70055
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.8999 eV 104.19 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70553
1B -> 3B 0.70553
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.5012 eV 99.18 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.11759
1A -> 5A 0.69701
1B -> 3B 0.11759
1B -> 5B -0.69701
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.7053 eV 97.58 nm f=0.0841 <S**2>=0.000
1A -> 2A 0.19639
1A -> 4A 0.67873
1B -> 2B 0.19639
1B -> 4B 0.67873
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.1074 eV 87.89 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70316
1B -> 6B 0.70316
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.1074 eV 87.89 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70316
1B -> 7B -0.70316
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.5329 eV 85.31 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70556
1B -> 5B 0.70556
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 46 5.291233
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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 2.800000( 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
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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 0.1889918602 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.74D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:04:11 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 17:04:12 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160537.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.911073852189541
DIIS: error= 3.97D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.911073852189541 IErMin= 1 ErrMin= 3.97D-04
ErrMax= 3.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-06 BMatP= 4.78D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.97D-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=3.90D-05 MaxDP=8.88D-04 OVMax= 1.45D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.911076573380688 Delta-E= -0.000002721191 Rises=F Damp=F
DIIS: error= 1.31D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.911076573380688 IErMin= 2 ErrMin= 1.31D-05
ErrMax= 1.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 4.78D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.270D-01 0.103D+01
Coeff: -0.270D-01 0.103D+01
Gap= 0.129 Goal= None Shift= 0.000
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=4.18D-06 MaxDP=9.46D-05 DE=-2.72D-06 OVMax= 8.82D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.911072902286495 Delta-E= 0.000003671094 Rises=F Damp=F
DIIS: error= 2.87D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.911072902286495 IErMin= 1 ErrMin= 2.87D-05
ErrMax= 2.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-08 BMatP= 4.28D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.129 Goal= None Shift= 0.000
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=4.18D-06 MaxDP=9.46D-05 DE= 3.67D-06 OVMax= 3.97D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.911072909325088 Delta-E= -0.000000007039 Rises=F Damp=F
DIIS: error= 1.49D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.911072909325088 IErMin= 2 ErrMin= 1.49D-06
ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-10 BMatP= 4.28D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.525D-01 0.105D+01
Coeff: -0.525D-01 0.105D+01
Gap= 0.129 Goal= None Shift= 0.000
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=3.61D-07 MaxDP=4.82D-06 DE=-7.04D-09 OVMax= 3.71D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.911072909363970 Delta-E= -0.000000000039 Rises=F Damp=F
DIIS: error= 8.54D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.911072909363970 IErMin= 3 ErrMin= 8.54D-08
ErrMax= 8.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-13 BMatP= 1.47D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.320D-02-0.811D-01 0.108D+01
Coeff: 0.320D-02-0.811D-01 0.108D+01
Gap= 0.129 Goal= None Shift= 0.000
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=1.47D-08 MaxDP=2.19D-07 DE=-3.89D-11 OVMax= 2.48D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.911072909364077 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.50D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.911072909364077 IErMin= 4 ErrMin= 3.50D-09
ErrMax= 3.50D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-16 BMatP= 2.80D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.185D-03 0.475D-02-0.776D-01 0.107D+01
Coeff: -0.185D-03 0.475D-02-0.776D-01 0.107D+01
Gap= 0.129 Goal= None Shift= 0.000
Gap= 0.129 Goal= None Shift= 0.000
RMSDP=5.76D-10 MaxDP=1.31D-08 DE=-1.07D-13 OVMax= 4.28D-08
SCF Done: E(UBHandHLYP) = -0.911072909364 A.U. after 6 cycles
NFock= 6 Conv=0.58D-09 -V/T= 2.2310
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.401045300375D-01 PE=-2.142449397055D+00 EE= 3.022800974429D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12368719D+02
**** Warning!!: The largest beta MO coefficient is 0.12368719D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -2.488809747641493
Root 2 : 6.620647572576759
Root 3 : 10.004317464633870
Root 4 : 10.878331213763880
Root 5 : 11.851508599761120
Root 6 : 12.514076501272290
Root 7 : 12.679352347957180
Root 8 : 14.140474148889570
Root 9 : 14.140474148898860
Root 10 : 14.496843291818800
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 0.001389609911618
Root 4 not converged, maximum delta is 0.003576647095259
Root 5 not converged, maximum delta is 0.001484470170854
Root 6 not converged, maximum delta is 0.003575281383175
Root 7 not converged, maximum delta is 0.004891009301717
Root 8 not converged, maximum delta is 0.002341723584481
Root 9 not converged, maximum delta is 0.002341723633063
Root 10 not converged, maximum delta is 0.003642534258896
Excitation Energies [eV] at current iteration:
Root 1 : -2.488845809955041 Change is -0.000036062313549
Root 2 : 6.620519893620647 Change is -0.000127678956113
Root 3 : 10.004087277581660 Change is -0.000230187052207
Root 4 : 10.877667663637660 Change is -0.000663550126219
Root 5 : 11.851217511928680 Change is -0.000291087832433
Root 6 : 12.512412952165250 Change is -0.001663549107040
Root 7 : 12.678512823777220 Change is -0.000839524179960
Root 8 : 14.140299944921990 Change is -0.000174203967575
Root 9 : 14.140299944931290 Change is -0.000174203967569
Root 10 : 14.495483220362010 Change is -0.001360071456782
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 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 : -2.488845862126352 Change is -0.000000052171310
Root 2 : 6.620519864127748 Change is -0.000000029492899
Root 3 : 10.004085932509470 Change is -0.000001345072187
Root 4 : 10.877649705322460 Change is -0.000017958315203
Root 5 : 11.851217069873560 Change is -0.000000442055124
Root 6 : 12.512409952823400 Change is -0.000002999341851
Root 7 : 12.678498239249200 Change is -0.000014584528021
Root 8 : 14.140299502444910 Change is -0.000000442477089
Root 9 : 14.140299502454260 Change is -0.000000442477029
Root 10 : 14.495482354460030 Change is -0.000000865901985
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 3 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.7279 13.8972 2.2541
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 0.5356 0.2869 0.0891
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1757 0.0309 0.0846
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 0.1684 0.0284 0.0406
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.9297 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 -0.7985 -0.7985 -0.1817 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.8910 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.1725 0.1725 2.9834 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.6550 0.6550 0.4367
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 0.0902 -0.0902 -0.0601
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -2.4888 eV -498.16 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70213
1B -> 2B 0.70213
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00253631582
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 6.6205 eV 187.27 nm f=2.2541 <S**2>=0.000
1A -> 2A 0.67751
1A -> 4A -0.19914
1B -> 2B 0.67751
1B -> 4B -0.19914
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 10.0041 eV 123.93 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69568
1A -> 5A -0.11722
1B -> 3B 0.69568
1B -> 5B 0.11722
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.8776 eV 113.98 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70067
1B -> 4B -0.70067
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.8512 eV 104.62 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70545
1B -> 3B 0.70545
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.5124 eV 99.09 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.11754
1A -> 5A 0.69702
1B -> 3B 0.11754
1B -> 5B -0.69702
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.6785 eV 97.79 nm f=0.0891 <S**2>=0.000
1A -> 2A 0.19789
1A -> 4A 0.67824
1B -> 2B 0.19789
1B -> 4B 0.67824
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.1403 eV 87.68 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.68253
1A -> 7A -0.18340
1B -> 6B 0.18354
1B -> 7B 0.68250
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.1403 eV 87.68 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.18340
1A -> 7A 0.68253
1B -> 6B -0.68250
1B -> 7B 0.18354
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.4955 eV 85.53 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70548
1B -> 5B 0.70548
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 47 5.385719
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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 2.850000( 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
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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 0.1856762135 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.75D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:04:18 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 17:04:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160509.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.908347502961526
DIIS: error= 3.71D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.908347502961526 IErMin= 1 ErrMin= 3.71D-04
ErrMax= 3.71D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-06 BMatP= 4.18D-06
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.71D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.343 Goal= None Shift= 0.000
Gap= 1.343 Goal= None Shift= 0.000
RMSDP=3.76D-05 MaxDP=8.56D-04 OVMax= 1.37D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.908349922552907 Delta-E= -0.000002419591 Rises=F Damp=F
DIIS: error= 1.26D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.908349922552907 IErMin= 2 ErrMin= 1.26D-05
ErrMax= 1.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-08 BMatP= 4.18D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.265D-01 0.103D+01
Coeff: -0.265D-01 0.103D+01
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=3.98D-06 MaxDP=9.05D-05 DE=-2.42D-06 OVMax= 8.29D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.908345224116255 Delta-E= 0.000004698437 Rises=F Damp=F
DIIS: error= 3.94D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.908345224116255 IErMin= 1 ErrMin= 3.94D-05
ErrMax= 3.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-08 BMatP= 7.00D-08
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=3.98D-06 MaxDP=9.05D-05 DE= 4.70D-06 OVMax= 4.16D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.908345233291143 Delta-E= -0.000000009175 Rises=F Damp=F
DIIS: error= 1.53D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.908345233291143 IErMin= 2 ErrMin= 1.53D-06
ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 7.00D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.435D-01 0.104D+01
Coeff: -0.435D-01 0.104D+01
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=3.80D-07 MaxDP=5.49D-06 DE=-9.17D-09 OVMax= 5.51D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.908345233324658 Delta-E= -0.000000000034 Rises=F Damp=F
DIIS: error= 7.81D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.908345233324658 IErMin= 3 ErrMin= 7.81D-07
ErrMax= 7.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.77D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.805D-02 0.179D+00 0.830D+00
Coeff: -0.805D-02 0.179D+00 0.830D+00
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=8.19D-08 MaxDP=1.74D-06 DE=-3.35D-11 OVMax= 1.02D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.908345233280719 Delta-E= 0.000000000044 Rises=F Damp=F
DIIS: error= 1.84D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.908345233324658 IErMin= 3 ErrMin= 7.81D-07
ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-11 BMatP= 1.17D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.207D-02-0.626D-01 0.739D+00 0.322D+00
Coeff: 0.207D-02-0.626D-01 0.739D+00 0.322D+00
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=5.69D-08 MaxDP=1.19D-06 DE= 4.39D-11 OVMax= 7.19D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.908345233334454 Delta-E= -0.000000000054 Rises=F Damp=F
DIIS: error= 3.34D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.908345233334454 IErMin= 5 ErrMin= 3.34D-09
ErrMax= 3.34D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-16 BMatP= 1.17D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.138D-03 0.426D-02-0.616D-01-0.255D-01 0.108D+01
Coeff: -0.138D-03 0.426D-02-0.616D-01-0.255D-01 0.108D+01
Gap= 0.125 Goal= None Shift= 0.000
Gap= 0.125 Goal= None Shift= 0.000
RMSDP=5.36D-10 MaxDP=1.10D-08 DE=-5.37D-11 OVMax= 1.30D-08
SCF Done: E(UBHandHLYP) = -0.908345233334 A.U. after 7 cycles
NFock= 7 Conv=0.54D-09 -V/T= 2.2240
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.420991874838D-01 PE=-2.135497641009D+00 EE= 2.993770066503D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12352591D+02
**** Warning!!: The largest beta MO coefficient is 0.12352591D+02
Leave Link 801 at Wed Jan 20 17:04:21 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -2.563744840101665
Root 2 : 6.609181454401889
Root 3 : 9.928481853747364
Root 4 : 10.848703491390590
Root 5 : 11.799626197636980
Root 6 : 12.542437760112410
Root 7 : 12.655026764112040
Root 8 : 14.171883903431350
Root 9 : 14.171883903432550
Root 10 : 14.480434975634310
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 0.001368175072202
Root 4 not converged, maximum delta is 0.003627096743267
Root 5 not converged, maximum delta is 0.001585819603083
Root 6 not converged, maximum delta is 0.003354328197114
Root 7 not converged, maximum delta is 0.005006757982661
Root 8 not converged, maximum delta is 0.004851311544676
Root 9 not converged, maximum delta is 0.004851311559876
Root 10 not converged, maximum delta is 0.003434833793406
Excitation Energies [eV] at current iteration:
Root 1 : -2.563778338739540 Change is -0.000033498637875
Root 2 : 6.609053588916346 Change is -0.000127865485542
Root 3 : 9.928271268008142 Change is -0.000210585739220
Root 4 : 10.848034608276650 Change is -0.000668883113933
Root 5 : 11.799347372480540 Change is -0.000278825156439
Root 6 : 12.540931753313080 Change is -0.001506006799329
Root 7 : 12.654158438905710 Change is -0.000868325206338
Root 8 : 14.171713861632810 Change is -0.000170041798540
Root 9 : 14.171713861634020 Change is -0.000170041798534
Root 10 : 14.479160183351260 Change is -0.001274792283048
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 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 0.011534796123349
Root 9 not converged, maximum delta is 0.011534796113703
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.563778390088784 Change is -0.000000051349244
Root 2 : 6.609053559035608 Change is -0.000000029880738
Root 3 : 9.928270016760496 Change is -0.000001251247646
Root 4 : 10.848015624552230 Change is -0.000018983724429
Root 5 : 11.799346909780520 Change is -0.000000462700020
Root 6 : 12.540928919777310 Change is -0.000002833535768
Root 7 : 12.654142589260190 Change is -0.000015849645517
Root 8 : 14.171713432085590 Change is -0.000000429547222
Root 9 : 14.171713432086840 Change is -0.000000429547173
Root 10 : 14.479159146093570 Change is -0.000001037257695
Iteration 4 Dimension 30 NMult 28 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 : -2.563778390088747 Change is 0.000000000000036
Root 2 : 6.609053559035639 Change is 0.000000000000030
Root 3 : 9.928270016760509 Change is 0.000000000000012
Root 4 : 10.848015624552290 Change is 0.000000000000060
Root 5 : 11.799346909780450 Change is -0.000000000000073
Root 6 : 12.540928919777330 Change is 0.000000000000012
Root 7 : 12.654142589260150 Change is -0.000000000000036
Root 8 : 14.171713431839330 Change is -0.000000000246253
Root 9 : 14.171713431840490 Change is -0.000000000246356
Root 10 : 14.479159146093440 Change is -0.000000000000133
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 3 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.7876 14.3461 2.3229
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 0.5525 0.3052 0.0946
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1692 0.0286 0.0786
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 0.1717 0.0295 0.0423
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.9112 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 -0.7863 -0.7863 -0.1145 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.9248 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.1919 0.1919 3.0440 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.6408 0.6408 0.4272
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 0.0949 -0.0949 -0.0632
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -2.5638 eV -483.60 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70222
1B -> 2B 0.70222
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00256235964
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 6.6091 eV 187.60 nm f=2.3229 <S**2>=0.000
1A -> 2A 0.67697
1A -> 4A -0.20078
1B -> 2B 0.67697
1B -> 4B -0.20078
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.9283 eV 124.88 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69610
1A -> 5A -0.11489
1B -> 3B 0.69610
1B -> 5B 0.11489
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.8480 eV 114.29 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70078
1B -> 4B -0.70078
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.7993 eV 105.08 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70539
1B -> 3B 0.70539
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.5409 eV 98.86 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.11507
1A -> 5A 0.69743
1B -> 3B 0.11507
1B -> 5B -0.69743
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.6541 eV 97.98 nm f=0.0946 <S**2>=0.000
1A -> 2A 0.19942
1A -> 4A 0.67773
1B -> 2B 0.19942
1B -> 4B 0.67773
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.1717 eV 87.49 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.54554
1A -> 7A -0.44930
1B -> 6B 0.32551
1B -> 7B 0.62732
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.1717 eV 87.49 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.44930
1A -> 7A -0.54554
1B -> 6B -0.62732
1B -> 7B 0.32551
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.4792 eV 85.63 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70542
1B -> 5B 0.70542
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:04:25 2021, MaxMem= 33554432 cpu: 3.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 48 5.480206
Leave Link 108 at Wed Jan 20 17:04:25 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 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 17:04:25 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 0.1824748995 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:04:26 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 17:04:26 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:04:26 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 17:04:26 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:04:26 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 R1 and R2 ints in memory in canonical form, NReq=8160455.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.905746065842828
DIIS: error= 3.47D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.905746065842828 IErMin= 1 ErrMin= 3.47D-04
ErrMax= 3.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.66D-06 BMatP= 3.66D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.328 Goal= None Shift= 0.000
Gap= 1.328 Goal= None Shift= 0.000
RMSDP=3.62D-05 MaxDP=8.22D-04 OVMax= 1.30D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.905748220947110 Delta-E= -0.000002155104 Rises=F Damp=F
DIIS: error= 1.21D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.905748220947110 IErMin= 2 ErrMin= 1.21D-05
ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 3.66D-06
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= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=3.77D-06 MaxDP=8.59D-05 DE=-2.16D-06 OVMax= 7.78D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.905743877165902 Delta-E= 0.000004343781 Rises=F Damp=F
DIIS: error= 5.86D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.905743877165902 IErMin= 1 ErrMin= 5.86D-05
ErrMax= 5.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 1.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=3.77D-06 MaxDP=8.59D-05 DE= 4.34D-06 OVMax= 4.38D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.905743889485706 Delta-E= -0.000000012320 Rises=F Damp=F
DIIS: error= 1.97D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.905743889485706 IErMin= 2 ErrMin= 1.97D-06
ErrMax= 1.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-10 BMatP= 1.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.343D-01 0.103D+01
Coeff: -0.343D-01 0.103D+01
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=3.93D-07 MaxDP=5.86D-06 DE=-1.23D-08 OVMax= 4.00D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.905743889530981 Delta-E= -0.000000000045 Rises=F Damp=F
DIIS: error= 9.07D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.905743889530981 IErMin= 3 ErrMin= 9.07D-08
ErrMax= 9.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-13 BMatP= 2.05D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.227D-02-0.849D-01 0.108D+01
Coeff: 0.227D-02-0.849D-01 0.108D+01
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=2.04D-08 MaxDP=2.81D-07 DE=-4.53D-11 OVMax= 3.63D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.905743889531191 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.96D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.905743889531191 IErMin= 4 ErrMin= 4.96D-09
ErrMax= 4.96D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-16 BMatP= 5.24D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.153D-03 0.586D-02-0.920D-01 0.109D+01
Coeff: -0.153D-03 0.586D-02-0.920D-01 0.109D+01
Gap= 0.122 Goal= None Shift= 0.000
Gap= 0.122 Goal= None Shift= 0.000
RMSDP=9.32D-10 MaxDP=1.99D-08 DE=-2.10D-13 OVMax= 1.77D-08
SCF Done: E(UBHandHLYP) = -0.905743889531 A.U. after 6 cycles
NFock= 6 Conv=0.93D-09 -V/T= 2.2172
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.441333138664D-01 PE=-2.128934993490D+00 EE= 2.965828905786D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:04:28 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12356184D+02
**** Warning!!: The largest beta MO coefficient is 0.12356184D+02
Leave Link 801 at Wed Jan 20 17:04:28 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -2.634831207880978
Root 2 : 6.599694484029082
Root 3 : 9.853012631060125
Root 4 : 10.820623283347810
Root 5 : 11.744711413301320
Root 6 : 12.586839099709370
Root 7 : 12.632987959548500
Root 8 : 14.201684851379810
Root 9 : 14.201684851382650
Root 10 : 14.484676967167190
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 0.001310012014372
Root 4 not converged, maximum delta is 0.003673812339469
Root 5 not converged, maximum delta is 0.001633026312796
Root 6 not converged, maximum delta is 0.003070657882106
Root 7 not converged, maximum delta is 0.004990554511188
Root 8 not converged, maximum delta is 0.007637092830412
Root 9 not converged, maximum delta is 0.007637092827580
Root 10 not converged, maximum delta is 0.003154098164639
Excitation Energies [eV] at current iteration:
Root 1 : -2.634865496680636 Change is -0.000034288799659
Root 2 : 6.599550216982135 Change is -0.000144267046947
Root 3 : 9.852821390200866 Change is -0.000191240859258
Root 4 : 10.819954571285910 Change is -0.000668712061907
Root 5 : 11.744447533741790 Change is -0.000263879559523
Root 6 : 12.585307369326080 Change is -0.001531730383293
Root 7 : 12.632009030701320 Change is -0.000978928847180
Root 8 : 14.201501736167390 Change is -0.000183115212431
Root 9 : 14.201501736170230 Change is -0.000183115212419
Root 10 : 14.483486813634080 Change is -0.001190153533111
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 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 0.010208194829487
Root 9 not converged, maximum delta is 0.010208194831272
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.634865550867342 Change is -0.000000054186706
Root 2 : 6.599550202727589 Change is -0.000000014254546
Root 3 : 9.852820268196355 Change is -0.000001122004511
Root 4 : 10.819934522138080 Change is -0.000020049147830
Root 5 : 11.744447067478930 Change is -0.000000466262859
Root 6 : 12.585304533609940 Change is -0.000002835716141
Root 7 : 12.631987249464490 Change is -0.000021781236826
Root 8 : 14.201501293796890 Change is -0.000000442370494
Root 9 : 14.201501293799780 Change is -0.000000442370452
Root 10 : 14.483485641478990 Change is -0.000001172155091
Iteration 4 Dimension 30 NMult 28 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 : -2.634865550867354 Change is -0.000000000000012
Root 2 : 6.599550202727583 Change is -0.000000000000006
Root 3 : 9.852820268196385 Change is 0.000000000000030
Root 4 : 10.819934522138120 Change is 0.000000000000042
Root 5 : 11.744447067478960 Change is 0.000000000000024
Root 6 : 12.585304533609920 Change is -0.000000000000018
Root 7 : 12.631987249464500 Change is 0.000000000000012
Root 8 : 14.201501293071020 Change is -0.000000000725873
Root 9 : 14.201501293073840 Change is -0.000000000725939
Root 10 : 14.483485641478870 Change is -0.000000000000121
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 3 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.8472 14.8008 2.3931
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 0.5703 0.3252 0.1007
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1628 0.0265 0.0729
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 0.1748 0.0306 0.0439
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.8923 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 -0.7740 -0.7740 -0.0488 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7 0.0000 0.0000 0.9581 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2091 0.2091 3.1056 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.6264 0.6264 0.4176
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 0.0997 -0.0997 -0.0665
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -2.6349 eV -470.55 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70231
1B -> 2B 0.70231
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00257342104
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 6.5996 eV 187.87 nm f=2.3931 <S**2>=0.000
1A -> 2A 0.67641
1A -> 4A -0.20246
1B -> 2B 0.67641
1B -> 4B -0.20246
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.8528 eV 125.84 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69684
1A -> 5A -0.11054
1B -> 3B 0.69684
1B -> 5B 0.11054
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.8199 eV 114.59 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70089
1B -> 4B -0.70089
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.7444 eV 105.57 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70537
1B -> 3B 0.70537
Excited state symmetry could not be determined.
Excited State 6: 3.000-?Sym 12.5853 eV 98.52 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.11058
1A -> 5A 0.69814
1B -> 3B 0.11058
1B -> 5B -0.69814
Excited state symmetry could not be determined.
Excited State 7: 1.000-?Sym 12.6320 eV 98.15 nm f=0.1007 <S**2>=0.000
1A -> 2A 0.20097
1A -> 4A 0.67720
1B -> 2B 0.20097
1B -> 4B 0.67720
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2015 eV 87.30 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.63527
1A -> 7A 0.30971
1B -> 6B -0.63526
1B -> 7B -0.30972
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2015 eV 87.30 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.30971
1A -> 7A -0.63527
1B -> 6B -0.30972
1B -> 7B 0.63526
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.4835 eV 85.60 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70541
1B -> 5B 0.70541
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:04:32 2021, MaxMem= 33554432 cpu: 3.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 49 5.574692
Leave Link 108 at Wed Jan 20 17:04:32 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 2.950000( 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 17:04:33 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 0.1793821046 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:04:33 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= 1.77D-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 17:04:33 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:04:33 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 17:04:33 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:04:33 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 R1 and R2 ints in memory in canonical form, NReq=8160455.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.903263981148142
DIIS: error= 3.24D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.903263981148142 IErMin= 1 ErrMin= 3.24D-04
ErrMax= 3.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-06 BMatP= 3.22D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.24D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.314 Goal= None Shift= 0.000
Gap= 1.314 Goal= None Shift= 0.000
RMSDP=3.48D-05 MaxDP=7.87D-04 OVMax= 1.23D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.903265905145326 Delta-E= -0.000001923997 Rises=F Damp=F
DIIS: error= 1.17D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.903265905145326 IErMin= 2 ErrMin= 1.17D-05
ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 3.22D-06
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= 0.118 Goal= None Shift= 0.000
Gap= 0.118 Goal= None Shift= 0.000
RMSDP=3.55D-06 MaxDP=8.10D-05 DE=-1.92D-06 OVMax= 7.29D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.903263056659125 Delta-E= 0.000002848486 Rises=F Damp=F
DIIS: error= 7.82D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.903263056659125 IErMin= 1 ErrMin= 7.82D-05
ErrMax= 7.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-07 BMatP= 2.08D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.118 Goal= None Shift= 0.000
Gap= 0.118 Goal= None Shift= 0.000
RMSDP=3.55D-06 MaxDP=8.10D-05 DE= 2.85D-06 OVMax= 4.61D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.903263072922794 Delta-E= -0.000000016264 Rises=F Damp=F
DIIS: error= 2.32D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.903263072922794 IErMin= 2 ErrMin= 2.32D-06
ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 2.08D-07
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= 0.118 Goal= None Shift= 0.000
Gap= 0.118 Goal= None Shift= 0.000
RMSDP=3.91D-07 MaxDP=5.85D-06 DE=-1.63D-08 OVMax= 4.30D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.903263072970102 Delta-E= -0.000000000047 Rises=F Damp=F
DIIS: error= 9.96D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.903263072970102 IErMin= 3 ErrMin= 9.96D-08
ErrMax= 9.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-13 BMatP= 2.25D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.194D-02-0.876D-01 0.109D+01
Coeff: 0.194D-02-0.876D-01 0.109D+01
Gap= 0.118 Goal= None Shift= 0.000
Gap= 0.118 Goal= None Shift= 0.000
RMSDP=2.56D-08 MaxDP=5.71D-07 DE=-4.73D-11 OVMax= 1.30D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.903263072969485 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 2.48D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.903263072970102 IErMin= 3 ErrMin= 9.96D-08
ErrMax= 2.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-12 BMatP= 7.34D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.147D-02-0.658D-01 0.791D+00 0.273D+00
Coeff: 0.147D-02-0.658D-01 0.791D+00 0.273D+00
Gap= 0.118 Goal= None Shift= 0.000
Gap= 0.118 Goal= None Shift= 0.000
RMSDP=8.96D-09 MaxDP=1.92D-07 DE= 6.16D-13 OVMax= 1.13D-06
SCF Done: E(UBHandHLYP) = -0.903263072969 A.U. after 6 cycles
NFock= 6 Conv=0.90D-08 -V/T= 2.2105
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.461965497532D-01 PE=-2.122735006074D+00 EE= 2.938932787449D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:04:35 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12366772D+02
**** Warning!!: The largest beta MO coefficient is 0.12366772D+02
Leave Link 801 at Wed Jan 20 17:04:35 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 6 was old state 7
New state 7 was old state 6
Excitation Energies [eV] at current iteration:
Root 1 : -2.702302799491714
Root 2 : 6.591962317074505
Root 3 : 9.778703194929664
Root 4 : 10.793955854918270
Root 5 : 11.687097960510300
Root 6 : 12.612871633624350
Root 7 : 12.645451304067020
Root 8 : 14.229649539667720
Root 9 : 14.229649539677880
Root 10 : 14.508498500241800
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 0.001230087510570
Root 4 not converged, maximum delta is 0.003704229559119
Root 5 not converged, maximum delta is 0.001626596511249
Root 6 not converged, maximum delta is 0.005116409773673
Root 7 not converged, maximum delta is 0.002726978386276
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.002811131902203
Excitation Energies [eV] at current iteration:
Root 1 : -2.702339822573061 Change is -0.000037023081346
Root 2 : 6.591828103606607 Change is -0.000134213467897
Root 3 : 9.778547212651667 Change is -0.000155982277997
Root 4 : 10.793293990322230 Change is -0.000661864596040
Root 5 : 11.686896074882050 Change is -0.000201885628257
Root 6 : 12.611885670021350 Change is -0.000985963603000
Root 7 : 12.643935320894970 Change is -0.001515983172046
Root 8 : 14.229511601647220 Change is -0.000137938020498
Root 9 : 14.229511601657380 Change is -0.000137938020498
Root 10 : 14.507394318911720 Change is -0.001104181330079
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 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 : -2.702339882406628 Change is -0.000000059833567
Root 2 : 6.591828084338262 Change is -0.000000019268345
Root 3 : 9.778546232784910 Change is -0.000000979866757
Root 4 : 10.793272848033250 Change is -0.000021142288979
Root 5 : 11.686895622903550 Change is -0.000000451978501
Root 6 : 12.611862964099600 Change is -0.000022705921743
Root 7 : 12.643932695008630 Change is -0.000002625886343
Root 8 : 14.229511601647270 Change is 0.000000000000048
Root 9 : 14.229511601657390 Change is 0.000000000000006
Root 10 : 14.507393055774550 Change is -0.000001263137172
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 4 X2= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.9066 15.2612 2.4646
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 0.5890 0.3470 0.1072
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1566 0.0245 0.0675
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 0.1778 0.0316 0.0455
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.8732 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 -0.7622 -0.7622 0.0135 0.0000 0.0000 0.0000
6 0.0000 0.0000 0.9911 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2236 0.2236 3.1682 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.6119 0.6119 0.4080
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 0.1047 -0.1047 -0.0698
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -2.7023 eV -458.80 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70239
1B -> 2B 0.70239
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00257224064
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 6.5918 eV 188.09 nm f=2.4646 <S**2>=0.000
1A -> 2A 0.67583
1A -> 4A -0.20416
1B -> 2B 0.67583
1B -> 4B -0.20416
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.7785 eV 126.79 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69779
1A -> 5A -0.10467
1B -> 3B 0.69779
1B -> 5B 0.10467
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7933 eV 114.87 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70099
1B -> 4B -0.70099
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.6869 eV 106.09 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70538
1B -> 3B 0.70538
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6119 eV 98.31 nm f=0.1072 <S**2>=0.000
1A -> 2A 0.20254
1A -> 4A 0.67665
1B -> 2B 0.20254
1B -> 4B 0.67665
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.6439 eV 98.06 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.10460
1A -> 5A 0.69905
1B -> 3B 0.10460
1B -> 5B -0.69905
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2295 eV 87.13 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.56368
1A -> 7A -0.42632
1B -> 6B 0.42645
1B -> 7B -0.56358
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2295 eV 87.13 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.42632
1A -> 7A -0.56368
1B -> 6B 0.56358
1B -> 7B 0.42645
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.5074 eV 85.46 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70543
1B -> 5B 0.70543
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:04:38 2021, MaxMem= 33554432 cpu: 3.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 50 5.669178
Leave Link 108 at Wed Jan 20 17:04:38 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 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 17:04:38 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 0.1763924029 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:04:38 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 17:04:39 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:04:39 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 17:04:39 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
Leave Link 401 at Wed Jan 20 17:04:39 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 R1 and R2 ints in memory in canonical form, NReq=8160401.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.900896272421586
DIIS: error= 3.00D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.900896272421586 IErMin= 1 ErrMin= 3.00D-04
ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-06 BMatP= 2.87D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.302 Goal= None Shift= 0.000
Gap= 1.302 Goal= None Shift= 0.000
RMSDP=3.33D-05 MaxDP=7.51D-04 OVMax= 1.16D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.900897992951363 Delta-E= -0.000001720530 Rises=F Damp=F
DIIS: error= 1.13D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.900897992951363 IErMin= 2 ErrMin= 1.13D-05
ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.87D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.250D-01 0.103D+01
Coeff: -0.250D-01 0.103D+01
Gap= 0.115 Goal= None Shift= 0.000
Gap= 0.115 Goal= None Shift= 0.000
RMSDP=3.32D-06 MaxDP=7.62D-05 DE=-1.72D-06 OVMax= 6.83D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.900897145908828 Delta-E= 0.000000847043 Rises=F Damp=F
DIIS: error= 9.09D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.900897145908828 IErMin= 1 ErrMin= 9.09D-05
ErrMax= 9.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-07 BMatP= 3.07D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.115 Goal= None Shift= 0.000
Gap= 0.115 Goal= None Shift= 0.000
RMSDP=3.32D-06 MaxDP=7.62D-05 DE= 8.47D-07 OVMax= 4.87D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.900897165490433 Delta-E= -0.000000019582 Rises=F Damp=F
DIIS: error= 2.42D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.900897165490433 IErMin= 2 ErrMin= 2.42D-06
ErrMax= 2.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-10 BMatP= 3.07D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.223D-01 0.102D+01
Coeff: -0.223D-01 0.102D+01
Gap= 0.115 Goal= None Shift= 0.000
Gap= 0.115 Goal= None Shift= 0.000
RMSDP=4.48D-07 MaxDP=8.77D-06 DE=-1.96D-08 OVMax= 3.31D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.900897164907366 Delta-E= 0.000000000583 Rises=F Damp=F
DIIS: error= 6.60D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.900897165490433 IErMin= 2 ErrMin= 2.42D-06
ErrMax= 6.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-10 BMatP= 2.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.167D-01 0.751D+00 0.266D+00
Coeff: -0.167D-01 0.751D+00 0.266D+00
Gap= 0.115 Goal= None Shift= 0.000
Gap= 0.115 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV.
RMSDP=2.39D-07 MaxDP=5.15D-06 DE= 5.83D-10 OVMax= 3.02D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.900897165571402 Delta-E= -0.000000000664 Rises=F Damp=F
DIIS: error= 1.20D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.900897165571402 IErMin= 4 ErrMin= 1.20D-06
ErrMax= 1.20D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-11 BMatP= 2.94D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.147D-02-0.758D-01 0.147D+00 0.928D+00
Coeff: 0.147D-02-0.758D-01 0.147D+00 0.928D+00
Gap= 0.115 Goal= None Shift= 0.000
Gap= 0.115 Goal= None Shift= 0.000
RMSDP=4.22D-08 MaxDP=1.13D-06 DE=-6.64D-10 OVMax= 4.65D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.900897165594129 Delta-E= -0.000000000023 Rises=F Damp=F
DIIS: error= 3.41D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.900897165594129 IErMin= 5 ErrMin= 3.41D-09
ErrMax= 3.41D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-16 BMatP= 2.71D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.766D-04 0.407D-02-0.108D-01-0.655D-01 0.107D+01
Coeff: -0.766D-04 0.407D-02-0.108D-01-0.655D-01 0.107D+01
Gap= 0.115 Goal= None Shift= 0.000
Gap= 0.115 Goal= None Shift= 0.000
RMSDP=8.96D-10 MaxDP=2.12D-08 DE=-2.27D-11 OVMax= 1.57D-08
SCF Done: E(UBHandHLYP) = -0.900897165594 A.U. after 7 cycles
NFock= 7 Conv=0.90D-09 -V/T= 2.2040
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.482794639594D-01 PE=-2.116872902608D+00 EE= 2.913038701916D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12375849D+02
**** Warning!!: The largest beta MO coefficient is 0.12375849D+02
Leave Link 801 at Wed Jan 20 17:04:40 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -2.766343230120804
Root 2 : 6.585852200212150
Root 3 : 9.706321856679223
Root 4 : 10.768618234428540
Root 5 : 11.627467158508950
Root 6 : 12.594678183526900
Root 7 : 12.716446447609600
Root 8 : 14.255764760211260
Root 9 : 14.255764760212750
Root 10 : 14.550298083358140
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 0.001120998884121
Root 4 not converged, maximum delta is 0.003692635442853
Root 5 not converged, maximum delta is 0.001575862407977
Root 6 not converged, maximum delta is 0.005212672932684
Root 7 not converged, maximum delta is 0.002760245787710
Root 8 not converged, maximum delta is 0.003166671081307
Root 9 not converged, maximum delta is 0.003166671081546
Root 10 not converged, maximum delta is 0.002408942408146
Excitation Energies [eV] at current iteration:
Root 1 : -2.766415353262447 Change is -0.000072123141643
Root 2 : 6.585722427404956 Change is -0.000129772807194
Root 3 : 9.706148995488123 Change is -0.000172861191100
Root 4 : 10.767972723835960 Change is -0.000645510592575
Root 5 : 11.627272139850690 Change is -0.000195018658269
Root 6 : 12.593691923427790 Change is -0.000986260099105
Root 7 : 12.715060041449450 Change is -0.001386406160141
Root 8 : 14.255626958305340 Change is -0.000137801905920
Root 9 : 14.255626958306830 Change is -0.000137801905920
Root 10 : 14.549270175015730 Change is -0.001027908342407
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 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 0.007864361192056
Root 9 not converged, maximum delta is 0.007864361192199
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.766415442941629 Change is -0.000000089679181
Root 2 : 6.585722401689090 Change is -0.000000025715866
Root 3 : 9.706148148226536 Change is -0.000000847261587
Root 4 : 10.767949648322160 Change is -0.000023075513803
Root 5 : 11.627271721631150 Change is -0.000000418219537
Root 6 : 12.593668388119920 Change is -0.000023535307874
Root 7 : 12.715057793672980 Change is -0.000002247776478
Root 8 : 14.255626576442280 Change is -0.000000381863068
Root 9 : 14.255626576443740 Change is -0.000000381863092
Root 10 : 14.549268874432390 Change is -0.000001300583347
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 4 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 3.9658 15.7272 2.5375
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 0.6086 0.3704 0.1143
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1506 0.0227 0.0625
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 0.1806 0.0326 0.0470
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.8539 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 -0.7511 -0.7511 0.0706 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.0237 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2353 0.2353 3.2318 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.5973 0.5973 0.3982
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 0.1099 -0.1099 -0.0733
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -2.7664 eV -448.18 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70245
1B -> 2B 0.70245
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00256106689
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 6.5857 eV 188.26 nm f=2.5375 <S**2>=0.000
1A -> 2A 0.67523
1A -> 4A -0.20589
1B -> 2B 0.67523
1B -> 4B -0.20589
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.7061 eV 127.74 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69883
1B -> 3B 0.69883
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7679 eV 115.14 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70108
1B -> 4B -0.70108
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.6273 eV 106.63 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70544
1B -> 3B 0.70544
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5937 eV 98.45 nm f=0.1143 <S**2>=0.000
1A -> 2A 0.20412
1A -> 4A 0.67609
1B -> 2B 0.20412
1B -> 4B 0.67609
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.7151 eV 97.51 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70003
1B -> 5B -0.70003
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2556 eV 86.97 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.37875
1A -> 7A 0.59668
1B -> 6B -0.37875
1B -> 7B -0.59668
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2556 eV 86.97 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.59668
1A -> 7A 0.37875
1B -> 6B 0.59668
1B -> 7B -0.37875
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.5493 eV 85.22 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70549
1B -> 5B 0.70549
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:04:44 2021, MaxMem= 33554432 cpu: 3.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 51 5.763665
Leave Link 108 at Wed Jan 20 17:04:44 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 17:04:44 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160401.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.898638290975692
DIIS: error= 2.77D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.898638290975692 IErMin= 1 ErrMin= 2.77D-04
ErrMax= 2.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-06 BMatP= 2.61D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.77D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.291 Goal= None Shift= 0.000
Gap= 1.291 Goal= None Shift= 0.000
RMSDP=3.16D-05 MaxDP=7.12D-04 OVMax= 1.10D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.898639828634156 Delta-E= -0.000001537658 Rises=F Damp=F
DIIS: error= 1.10D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.898639828634156 IErMin= 2 ErrMin= 1.10D-05
ErrMax= 1.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.61D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.250D-01 0.103D+01
Coeff: -0.250D-01 0.103D+01
Gap= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=3.11D-06 MaxDP=7.05D-05 DE=-1.54D-06 OVMax= 6.40D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.898640743277715 Delta-E= -0.000000914644 Rises=F Damp=F
DIIS: error= 1.01D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.898640743277715 IErMin= 1 ErrMin= 1.01D-04
ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-07 BMatP= 3.78D-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= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=3.11D-06 MaxDP=7.05D-05 DE=-9.15D-07 OVMax= 4.90D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.898640763918539 Delta-E= -0.000000020641 Rises=F Damp=F
DIIS: error= 2.14D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.898640763918539 IErMin= 2 ErrMin= 2.14D-06
ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-10 BMatP= 3.78D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.198D-01 0.102D+01
Coeff: -0.198D-01 0.102D+01
Gap= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=3.25D-07 MaxDP=5.58D-06 DE=-2.06D-08 OVMax= 5.03D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.898640763971148 Delta-E= -0.000000000053 Rises=F Damp=F
DIIS: error= 8.94D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.898640763971148 IErMin= 3 ErrMin= 8.94D-08
ErrMax= 8.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-13 BMatP= 2.25D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.181D-02-0.105D+00 0.110D+01
Coeff: 0.181D-02-0.105D+00 0.110D+01
Gap= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=3.16D-08 MaxDP=7.28D-07 DE=-5.26D-11 OVMax= 5.60D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.898640763971581 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.24D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.898640763971581 IErMin= 4 ErrMin= 3.24D-09
ErrMax= 3.24D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-16 BMatP= 8.62D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.742D-04 0.445D-02-0.629D-01 0.106D+01
Coeff: -0.742D-04 0.445D-02-0.629D-01 0.106D+01
Gap= 0.112 Goal= None Shift= 0.000
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=9.72D-10 MaxDP=2.29D-08 DE=-4.32D-13 OVMax= 1.68D-08
SCF Done: E(UBHandHLYP) = -0.898640763972 A.U. after 6 cycles
NFock= 6 Conv=0.97D-09 -V/T= 2.1976
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.503736022850D-01 PE=-2.111325644819D+00 EE= 2.888105544341D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12382974D+02
**** Warning!!: The largest beta MO coefficient is 0.12382974D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -2.827228485380845
Root 2 : 6.581212130029574
Root 3 : 9.636409914513301
Root 4 : 10.744578997199130
Root 5 : 11.566466813842480
Root 6 : 12.578367235297940
Root 7 : 12.798115389345700
Root 8 : 14.279885291247500
Root 9 : 14.279885291249390
Root 10 : 14.607999671812020
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 0.001002368345395
Root 4 not converged, maximum delta is 0.003671893035102
Root 5 not converged, maximum delta is 0.001484965256274
Root 6 not converged, maximum delta is 0.005275165892772
Root 7 not converged, maximum delta is 0.003247072060000
Root 8 not converged, maximum delta is 0.001331049863971
Root 9 not converged, maximum delta is 0.001331049864050
Root 10 not converged, maximum delta is 0.002634461022704
Excitation Energies [eV] at current iteration:
Root 1 : -2.827289015871141 Change is -0.000060530490296
Root 2 : 6.581083443565045 Change is -0.000128686464529
Root 3 : 9.636204409681426 Change is -0.000205504831876
Root 4 : 10.743954555603800 Change is -0.000624441595334
Root 5 : 11.566278253052370 Change is -0.000188560790106
Root 6 : 12.577390364180260 Change is -0.000976871117679
Root 7 : 12.796787235251550 Change is -0.001328154094149
Root 8 : 14.279761683215310 Change is -0.000123608032191
Root 9 : 14.279761683217220 Change is -0.000123608032173
Root 10 : 14.607037545324720 Change is -0.000962126487296
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 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 0.002104519344554
Root 9 not converged, maximum delta is 0.002104519344600
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.827289136153990 Change is -0.000000120282849
Root 2 : 6.581083411427241 Change is -0.000000032137803
Root 3 : 9.636203696909195 Change is -0.000000712772230
Root 4 : 10.743930974681990 Change is -0.000023580921809
Root 5 : 11.566277880384480 Change is -0.000000372667890
Root 6 : 12.577366130312410 Change is -0.000024233867846
Root 7 : 12.796785461608180 Change is -0.000001773643367
Root 8 : 14.279761353220850 Change is -0.000000329994454
Root 9 : 14.279761353222700 Change is -0.000000329994514
Root 10 : 14.607036257290030 Change is -0.000001288034690
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 4.0248 16.1986 2.6118
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 0.6291 0.3957 0.1219
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1448 0.0210 0.0578
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 0.1832 0.0336 0.0484
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.8343 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 -0.7408 -0.7408 0.1212 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.0559 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2441 0.2441 3.2966 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.5826 0.5826 0.3884
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 0.1152 -0.1152 -0.0768
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -2.8273 eV -438.53 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70252
1B -> 2B 0.70252
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00254173243
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 6.5811 eV 188.39 nm f=2.6118 <S**2>=0.000
1A -> 2A 0.67462
1A -> 4A -0.20764
1B -> 2B 0.67462
1B -> 4B -0.20764
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.6362 eV 128.66 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.69986
1B -> 3B 0.69986
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7439 eV 115.40 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70117
1B -> 4B -0.70117
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.5663 eV 107.19 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70552
1B -> 3B 0.70552
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5774 eV 98.58 nm f=0.1219 <S**2>=0.000
1A -> 2A 0.20571
1A -> 4A 0.67552
1B -> 2B 0.20571
1B -> 4B 0.67552
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.7968 eV 96.89 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70101
1B -> 5B -0.70101
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.2798 eV 86.83 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.65705
1A -> 7A -0.26032
1B -> 6B -0.65705
1B -> 7B 0.26032
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.2798 eV 86.83 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.26032
1A -> 7A -0.65705
1B -> 6B 0.26032
1B -> 7B 0.65705
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.6070 eV 84.88 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70557
1B -> 5B 0.70557
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:04:49 2021, MaxMem= 33554432 cpu: 3.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 52 5.858151
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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 3.100000( 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
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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 0.1707023254 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:04:49 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= 1.78D-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 17:04:50 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:04:50 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 17:04:50 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160374.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.896485469605809
DIIS: error= 2.55D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.896485469605809 IErMin= 1 ErrMin= 2.55D-04
ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 2.38D-06
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.281 Goal= None Shift= 0.000
Gap= 1.281 Goal= None Shift= 0.000
RMSDP=2.95D-05 MaxDP=6.72D-04 OVMax= 1.04D-03
Cycle 2 Pass 0 IDiag 1:
E=-0.896486839363538 Delta-E= -0.000001369758 Rises=F Damp=F
DIIS: error= 1.06D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.896486839363538 IErMin= 2 ErrMin= 1.06D-05
ErrMax= 1.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-09 BMatP= 2.38D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.256D-01 0.103D+01
Coeff: -0.256D-01 0.103D+01
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=2.90D-06 MaxDP=6.53D-05 DE=-1.37D-06 OVMax= 6.00D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.896488682446654 Delta-E= -0.000001843083 Rises=F Damp=F
DIIS: error= 1.10D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.896488682446654 IErMin= 1 ErrMin= 1.10D-04
ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-07 BMatP= 3.81D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=2.90D-06 MaxDP=6.53D-05 DE=-1.84D-06 OVMax= 5.24D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.896488701742825 Delta-E= -0.000000019296 Rises=F Damp=F
DIIS: error= 2.24D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.896488701742825 IErMin= 2 ErrMin= 2.24D-06
ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 3.81D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.186D-01 0.102D+01
Coeff: -0.186D-01 0.102D+01
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=3.39D-07 MaxDP=7.70D-06 DE=-1.93D-08 OVMax= 5.64D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.896488701807126 Delta-E= -0.000000000064 Rises=F Damp=F
DIIS: error= 1.15D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.896488701807126 IErMin= 3 ErrMin= 1.15D-07
ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-12 BMatP= 2.34D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.158D-02-0.100D+00 0.110D+01
Coeff: 0.158D-02-0.100D+00 0.110D+01
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=3.98D-08 MaxDP=1.11D-06 DE=-6.43D-11 OVMax= 1.87D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.896488701805618 Delta-E= 0.000000000002 Rises=F Damp=F
DIIS: error= 3.71D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.896488701807126 IErMin= 3 ErrMin= 1.15D-07
ErrMax= 3.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 1.20D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.125D-02-0.791D-01 0.842D+00 0.236D+00
Coeff: 0.125D-02-0.791D-01 0.842D+00 0.236D+00
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=1.26D-08 MaxDP=2.75D-07 DE= 1.51D-12 OVMax= 1.59D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.896488701807745 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 4.13D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.896488701807745 IErMin= 5 ErrMin= 4.13D-08
ErrMax= 4.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-14 BMatP= 1.20D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.572D-04 0.379D-02-0.507D-01 0.938D-01 0.953D+00
Coeff: -0.572D-04 0.379D-02-0.507D-01 0.938D-01 0.953D+00
Gap= 0.109 Goal= None Shift= 0.000
Gap= 0.109 Goal= None Shift= 0.000
RMSDP=1.45D-09 MaxDP=3.96D-08 DE=-2.13D-12 OVMax= 1.59D-07
SCF Done: E(UBHandHLYP) = -0.896488701808 A.U. after 7 cycles
NFock= 7 Conv=0.14D-08 -V/T= 2.1914
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.524713776905D-01 PE=-2.106071815041D+00 EE= 2.864094101915D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:04:51 2021, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12387920D+02
**** Warning!!: The largest beta MO coefficient is 0.12387920D+02
Leave Link 801 at Wed Jan 20 17:04:51 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -2.885091545189090
Root 2 : 6.577903523701423
Root 3 : 9.569308578044069
Root 4 : 10.721838498116900
Root 5 : 11.504875637547740
Root 6 : 12.563951208546020
Root 7 : 12.888383491029640
Root 8 : 14.301981426910040
Root 9 : 14.301981426915790
Root 10 : 14.679164271468220
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 0.003594043690022
Root 5 not converged, maximum delta is 0.001363420283529
Root 6 not converged, maximum delta is 0.005293745997872
Root 7 not converged, maximum delta is 0.003684594717598
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.003149413870891
Excitation Energies [eV] at current iteration:
Root 1 : -2.885143110811702 Change is -0.000051565622612
Root 2 : 6.577774432237869 Change is -0.000129091463554
Root 3 : 9.569170323173335 Change is -0.000138254870734
Root 4 : 10.721243125531800 Change is -0.000595372585104
Root 5 : 11.504666046513640 Change is -0.000209591034106
Root 6 : 12.562994023193110 Change is -0.000957185352914
Root 7 : 12.887099420479880 Change is -0.001284070549764
Root 8 : 14.301856911164380 Change is -0.000124515745665
Root 9 : 14.301856911170140 Change is -0.000124515745653
Root 10 : 14.678255689353180 Change is -0.000908582115038
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 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001724865299393
Root 9 not converged, maximum delta is 0.001724865299393
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.885143216030605 Change is -0.000000105218903
Root 2 : 6.577774394257727 Change is -0.000000037980143
Root 3 : 9.569170293349279 Change is -0.000000029824056
Root 4 : 10.721219373720840 Change is -0.000023751810957
Root 5 : 11.504665699543550 Change is -0.000000346970091
Root 6 : 12.562969243383620 Change is -0.000024779809488
Root 7 : 12.887098223319460 Change is -0.000001197160425
Root 8 : 14.301856911164390 Change is 0.000000000000006
Root 9 : 14.301856911170080 Change is -0.000000000000060
Root 10 : 14.678255040358920 Change is -0.000000648994260
Iteration 4 Dimension 27 NMult 25 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 : -2.885143216030557 Change is 0.000000000000048
Root 2 : 6.577774394257696 Change is -0.000000000000030
Root 3 : 9.569170293349266 Change is -0.000000000000012
Root 4 : 10.721219373720830 Change is -0.000000000000012
Root 5 : 11.504665699543450 Change is -0.000000000000097
Root 6 : 12.562969243383620 Change is 0.000000000000006
Root 7 : 12.887098223319460 Change is 0.000000000000006
Root 8 : 14.301856590842560 Change is -0.000000320321826
Root 9 : 14.301856590848310 Change is -0.000000320321766
Root 10 : 14.678255040358930 Change is 0.000000000000012
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 4 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 X2-Y2-1= 2.66D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= 1.000 S2Ext= 2.000 S2= 2.000
ExtSpn: IState= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 4.0835 16.6752 2.6873
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 0.6503 0.4229 0.1302
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1390 0.0193 0.0533
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 0.1857 0.0345 0.0498
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.8145 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 -0.7316 -0.7316 0.1648 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.0878 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2503 0.2503 3.3625 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.5678 0.5678 0.3785
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 0.1208 -0.1208 -0.0805
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -2.8851 eV -429.73 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70257
1B -> 2B 0.70257
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00251576867
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 6.5778 eV 188.49 nm f=2.6873 <S**2>=0.000
1A -> 2A 0.67399
1A -> 4A -0.20942
1B -> 2B 0.67399
1B -> 4B -0.20942
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.5692 eV 129.57 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70083
1B -> 3B 0.70083
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.7212 eV 115.64 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70125
1B -> 4B -0.70125
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.5047 eV 107.77 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 6: 1.000-?Sym 12.5630 eV 98.69 nm f=0.1302 <S**2>=0.000
1A -> 2A 0.20732
1A -> 4A 0.67492
1B -> 2B 0.20732
1B -> 4B 0.67492
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.8871 eV 96.21 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70193
1B -> 5B -0.70193
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3019 eV 86.69 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70052
1B -> 6B -0.70256
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3019 eV 86.69 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70052
1B -> 7B 0.70256
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.6783 eV 84.47 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70568
1B -> 5B 0.70568
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 53 5.952637
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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 3.150000( 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
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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 0.1679927646 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160374.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.894433157954721
DIIS: error= 2.33D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.894433157954721 IErMin= 1 ErrMin= 2.33D-04
ErrMax= 2.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-06 BMatP= 2.16D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.33D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.272 Goal= None Shift= 0.000
Gap= 1.272 Goal= None Shift= 0.000
RMSDP=2.73D-05 MaxDP=6.31D-04 OVMax= 9.73D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.894434373205285 Delta-E= -0.000001215251 Rises=F Damp=F
DIIS: error= 1.02D-05 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.894434373205285 IErMin= 2 ErrMin= 1.02D-05
ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.98D-09 BMatP= 2.16D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.269D-01 0.103D+01
Coeff: -0.269D-01 0.103D+01
Gap= 0.107 Goal= None Shift= 0.000
Gap= 0.107 Goal= None Shift= 0.000
RMSDP=2.72D-06 MaxDP=6.04D-05 DE=-1.22D-06 OVMax= 5.63D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.894436038012538 Delta-E= -0.000001664807 Rises=F Damp=F
DIIS: error= 1.06D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.894436038012538 IErMin= 1 ErrMin= 1.06D-04
ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 3.23D-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= 0.107 Goal= None Shift= 0.000
Gap= 0.107 Goal= None Shift= 0.000
RMSDP=2.72D-06 MaxDP=6.04D-05 DE=-1.66D-06 OVMax= 6.23D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.894436056871524 Delta-E= -0.000000018859 Rises=F Damp=F
DIIS: error= 2.68D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.894436056871524 IErMin= 2 ErrMin= 2.68D-06
ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-10 BMatP= 3.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.202D-01 0.102D+01
Coeff: -0.202D-01 0.102D+01
Gap= 0.107 Goal= None Shift= 0.000
Gap= 0.107 Goal= None Shift= 0.000
RMSDP=4.68D-07 MaxDP=9.40D-06 DE=-1.89D-08 OVMax= 6.44D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.894436056960431 Delta-E= -0.000000000089 Rises=F Damp=F
DIIS: error= 1.42D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.894436056960431 IErMin= 3 ErrMin= 1.42D-07
ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-12 BMatP= 2.87D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.141D-02-0.903D-01 0.109D+01
Coeff: 0.141D-02-0.903D-01 0.109D+01
Gap= 0.107 Goal= None Shift= 0.000
Gap= 0.107 Goal= None Shift= 0.000
RMSDP=4.33D-08 MaxDP=9.00D-07 DE=-8.89D-11 OVMax= 6.25D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.894436056961040 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.26D-08 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.894436056961040 IErMin= 4 ErrMin= 1.26D-08
ErrMax= 1.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-15 BMatP= 1.30D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.401D-04 0.305D-02-0.492D-01 0.105D+01
Coeff: -0.401D-04 0.305D-02-0.492D-01 0.105D+01
Gap= 0.107 Goal= None Shift= 0.000
Gap= 0.107 Goal= None Shift= 0.000
RMSDP=2.22D-09 MaxDP=6.00D-08 DE=-6.09D-13 OVMax= 2.48D-07
SCF Done: E(UBHandHLYP) = -0.894436056961 A.U. after 6 cycles
NFock= 6 Conv=0.22D-08 -V/T= 2.1854
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.545660002271D-01 PE=-2.101091519369D+00 EE= 2.840966975496D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12390653D+02
**** Warning!!: The largest beta MO coefficient is 0.12390653D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -2.940104388088640
Root 2 : 6.575797747265808
Root 3 : 9.505527986058548
Root 4 : 10.700420239259460
Root 5 : 11.443370747843800
Root 6 : 12.551388256359200
Root 7 : 12.985140786483580
Root 8 : 14.322020763553690
Root 9 : 14.322020763558410
Root 10 : 14.761104777514250
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 0.003480728874110
Root 5 not converged, maximum delta is 0.001218545510109
Root 6 not converged, maximum delta is 0.005408361516929
Root 7 not converged, maximum delta is 0.004045138748138
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.003522718922833
Excitation Energies [eV] at current iteration:
Root 1 : -2.940149935195421 Change is -0.000045547106782
Root 2 : 6.575668305476298 Change is -0.000129441789510
Root 3 : 9.505392464674392 Change is -0.000135521384156
Root 4 : 10.699860828542400 Change is -0.000559410717062
Root 5 : 11.443173546925770 Change is -0.000197200918029
Root 6 : 12.550537458220310 Change is -0.000850798138887
Root 7 : 12.983884644731180 Change is -0.001256141752399
Root 8 : 14.321877291819030 Change is -0.000143471734661
Root 9 : 14.321877291823770 Change is -0.000143471734643
Root 10 : 14.760233868326060 Change is -0.000870909188191
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 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 : -2.940150023524752 Change is -0.000000088329331
Root 2 : 6.575668245965608 Change is -0.000000059510690
Root 3 : 9.505392463506887 Change is -0.000000001167505
Root 4 : 10.699837456199330 Change is -0.000023372343066
Root 5 : 11.443173274952010 Change is -0.000000271973756
Root 6 : 12.550517361446070 Change is -0.000020096774245
Root 7 : 12.983883896968980 Change is -0.000000747762202
Root 8 : 14.321877291819080 Change is 0.000000000000048
Root 9 : 14.321877291823790 Change is 0.000000000000018
Root 10 : 14.760233143516630 Change is -0.000000724809431
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 4.1421 17.1568 2.7640
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 0.6724 0.4521 0.1390
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1335 0.0178 0.0491
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 0.1880 0.0353 0.0511
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.7945 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 -0.7235 -0.7235 0.2009 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.1192 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2539 0.2539 3.4297 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.5529 0.5529 0.3686
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 0.1264 -0.1264 -0.0843
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -2.9402 eV -421.69 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70263
1B -> 2B 0.70263
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00248458689
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 6.5757 eV 188.55 nm f=2.7640 <S**2>=0.000
1A -> 2A 0.67334
1A -> 4A -0.21122
1B -> 2B 0.67334
1B -> 4B -0.21122
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.5054 eV 130.44 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70169
1B -> 3B 0.70169
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6998 eV 115.87 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70133
1B -> 4B -0.70133
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.4432 eV 108.35 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 6: 1.000-?Sym 12.5505 eV 98.79 nm f=0.1390 <S**2>=0.000
1A -> 2A 0.20893
1A -> 4A 0.67432
1B -> 2B 0.20893
1B -> 4B 0.67432
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 12.9839 eV 95.49 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70274
1B -> 5B -0.70274
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3219 eV 86.57 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70526
1B -> 6B -0.70526
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3219 eV 86.57 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.70526
1B -> 7B 0.70526
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.7602 eV 84.00 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70579
1B -> 5B 0.70579
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 54 6.047124
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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 3.200000( 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
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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 0.1653678777 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:05:01 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 17:05:01 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160320.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.892476563360230
DIIS: error= 2.14D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.892476563360230 IErMin= 1 ErrMin= 2.14D-04
ErrMax= 2.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 1.96D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.14D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.264 Goal= None Shift= 0.000
Gap= 1.264 Goal= None Shift= 0.000
RMSDP=2.55D-05 MaxDP=5.90D-04 OVMax= 9.12D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.892477639671154 Delta-E= -0.000001076311 Rises=F Damp=F
DIIS: error= 9.83D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.892477639671154 IErMin= 2 ErrMin= 9.83D-06
ErrMax= 9.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-09 BMatP= 1.96D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.285D-01 0.103D+01
Coeff: -0.285D-01 0.103D+01
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=2.55D-06 MaxDP=5.64D-05 DE=-1.08D-06 OVMax= 5.30D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.892478118934336 Delta-E= -0.000000479263 Rises=F Damp=F
DIIS: error= 8.72D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.892478118934336 IErMin= 1 ErrMin= 8.72D-05
ErrMax= 8.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 2.64D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=2.55D-06 MaxDP=5.64D-05 DE=-4.79D-07 OVMax= 8.05D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.892478142576456 Delta-E= -0.000000023642 Rises=F Damp=F
DIIS: error= 3.47D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.892478142576456 IErMin= 2 ErrMin= 3.47D-06
ErrMax= 3.47D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 2.64D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.252D-01 0.103D+01
Coeff: -0.252D-01 0.103D+01
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=8.57D-07 MaxDP=2.06D-05 DE=-2.36D-08 OVMax= 6.86D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.892478139681681 Delta-E= 0.000000002895 Rises=F Damp=F
DIIS: error= 1.43D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.892478142576456 IErMin= 2 ErrMin= 3.47D-06
ErrMax= 1.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-09 BMatP= 6.22D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.207D-01 0.794D+00 0.227D+00
Coeff: -0.207D-01 0.794D+00 0.227D+00
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=4.96D-07 MaxDP=1.09D-05 DE= 2.89D-09 OVMax= 6.24D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.892478142829779 Delta-E= -0.000000003148 Rises=F Damp=F
DIIS: error= 1.95D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.892478142829779 IErMin= 4 ErrMin= 1.95D-06
ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.19D-11 BMatP= 6.22D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-02-0.612D-01 0.114D+00 0.946D+00
Coeff: 0.113D-02-0.612D-01 0.114D+00 0.946D+00
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=6.94D-08 MaxDP=1.74D-06 DE=-3.15D-09 OVMax= 7.47D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.892478142889350 Delta-E= -0.000000000060 Rises=F Damp=F
DIIS: error= 4.13D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.892478142889350 IErMin= 5 ErrMin= 4.13D-09
ErrMax= 4.13D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-15 BMatP= 7.19D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.519D-04 0.347D-02-0.835D-02-0.673D-01 0.107D+01
Coeff: -0.519D-04 0.347D-02-0.835D-02-0.673D-01 0.107D+01
Gap= 0.104 Goal= None Shift= 0.000
Gap= 0.104 Goal= None Shift= 0.000
RMSDP=9.82D-10 MaxDP=2.20D-08 DE=-5.96D-11 OVMax= 1.77D-08
SCF Done: E(UBHandHLYP) = -0.892478142889 A.U. after 7 cycles
NFock= 7 Conv=0.98D-09 -V/T= 2.1795
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.566513557448D-01 PE=-2.096366199873D+00 EE= 2.818688235542D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12391290D+02
**** Warning!!: The largest beta MO coefficient is 0.12391290D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -2.992434553983478
Root 2 : 6.574775242989713
Root 3 : 9.445242671962284
Root 4 : 10.680353415597470
Root 5 : 11.382665509202980
Root 6 : 12.541009779640810
Root 7 : 13.086039230404150
Root 8 : 14.339931397210530
Root 9 : 14.339931397213590
Root 10 : 14.850992741536400
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 0.003332403581819
Root 5 not converged, maximum delta is 0.001056882801837
Root 6 not converged, maximum delta is 0.005256476660100
Root 7 not converged, maximum delta is 0.004349221315231
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.003795907913654
Excitation Energies [eV] at current iteration:
Root 1 : -2.992476602687715 Change is -0.000042048704237
Root 2 : 6.574643896027862 Change is -0.000131346961851
Root 3 : 9.445118573582027 Change is -0.000124098380257
Root 4 : 10.679835301267290 Change is -0.000518114330185
Root 5 : 11.382481396388450 Change is -0.000184112814534
Root 6 : 12.540073605537060 Change is -0.000936174103749
Root 7 : 13.084987042859870 Change is -0.001052187544279
Root 8 : 14.339809252533810 Change is -0.000122144676720
Root 9 : 14.339809252536850 Change is -0.000122144676744
Root 10 : 14.850148648692410 Change is -0.000844092843994
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 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001723386117030
Root 9 not converged, maximum delta is 0.001723386117030
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.992476673617184 Change is -0.000000070929469
Root 2 : 6.574643882803108 Change is -0.000000013224754
Root 3 : 9.445118561902271 Change is -0.000000011679755
Root 4 : 10.679812901736260 Change is -0.000022399531028
Root 5 : 11.382481186662210 Change is -0.000000209726236
Root 6 : 12.540052257965730 Change is -0.000021347571335
Root 7 : 13.084985163991600 Change is -0.000001878868273
Root 8 : 14.339809252533750 Change is -0.000000000000060
Root 9 : 14.339809252536810 Change is -0.000000000000036
Root 10 : 14.850147895125850 Change is -0.000000753566560
Iteration 4 Dimension 27 NMult 25 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 0.001653281985745
Root 9 not converged, maximum delta is 0.001653281985743
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -2.992476673617151 Change is 0.000000000000033
Root 2 : 6.574643882803078 Change is -0.000000000000030
Root 3 : 9.445118561902291 Change is 0.000000000000018
Root 4 : 10.679812901736240 Change is -0.000000000000018
Root 5 : 11.382481186662310 Change is 0.000000000000103
Root 6 : 12.540052257965720 Change is -0.000000000000006
Root 7 : 13.084985163991600 Change is 0.000000000000006
Root 8 : 14.339808956795930 Change is -0.000000295737817
Root 9 : 14.339808956799030 Change is -0.000000295737780
Root 10 : 14.850147895125780 Change is -0.000000000000060
Convergence on energies, max DE= 2.96D-07.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 3 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 4.2004 17.6431 2.8419
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 0.6953 0.4835 0.1485
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1281 0.0164 0.0452
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 0.1902 0.0362 0.0523
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.7744 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 -0.7165 -0.7165 0.2298 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.1499 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2553 0.2553 3.4980 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.5379 0.5379 0.3586
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 0.1322 -0.1322 -0.0882
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -2.9925 eV -414.32 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70267
1B -> 2B 0.70267
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00244964191
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 6.5746 eV 188.58 nm f=2.8419 <S**2>=0.000
1A -> 2A 0.67268
1A -> 4A -0.21304
1B -> 2B 0.67268
1B -> 4B -0.21304
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.4451 eV 131.27 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70244
1B -> 3B 0.70244
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6798 eV 116.09 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70141
1B -> 4B -0.70141
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.3825 eV 108.93 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70585
1B -> 3B 0.70585
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5401 eV 98.87 nm f=0.1485 <S**2>=0.000
1A -> 2A 0.21056
1A -> 4A 0.67369
1B -> 2B 0.21056
1B -> 4B 0.67369
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.0850 eV 94.75 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70344
1B -> 5B -0.70344
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3398 eV 86.46 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.65566
1A -> 7A -0.26380
1B -> 6B 0.26680
1B -> 7B -0.65444
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3398 eV 86.46 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.26380
1A -> 7A -0.65566
1B -> 6B 0.65444
1B -> 7B 0.26680
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.8501 eV 83.49 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70591
1B -> 5B 0.70591
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 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:05:06 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 17:05:06 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 R1 and R2 ints in memory in canonical form, NReq=8160320.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.890610800090245
DIIS: error= 1.97D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.890610800090245 IErMin= 1 ErrMin= 1.97D-04
ErrMax= 1.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-06 BMatP= 1.82D-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= 1.257 Goal= None Shift= 0.000
Gap= 1.257 Goal= None Shift= 0.000
RMSDP=2.46D-05 MaxDP=5.51D-04 OVMax= 8.54D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.890611754848457 Delta-E= -0.000000954758 Rises=F Damp=F
DIIS: error= 9.39D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.890611754848457 IErMin= 2 ErrMin= 9.39D-06
ErrMax= 9.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-09 BMatP= 1.82D-06
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= 0.101 Goal= None Shift= 0.000
Gap= 0.101 Goal= None Shift= 0.000
RMSDP=2.41D-06 MaxDP=5.18D-05 DE=-9.55D-07 OVMax= 4.97D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.890610453748493 Delta-E= 0.000001301100 Rises=F Damp=F
DIIS: error= 6.23D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.890610453748493 IErMin= 1 ErrMin= 6.23D-05
ErrMax= 6.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-07 BMatP= 2.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.101 Goal= None Shift= 0.000
Gap= 0.101 Goal= None Shift= 0.000
RMSDP=2.41D-06 MaxDP=5.18D-05 DE= 1.30D-06 OVMax= 9.68D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.890610488909000 Delta-E= -0.000000035161 Rises=F Damp=F
DIIS: error= 2.82D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.890610488909000 IErMin= 2 ErrMin= 2.82D-06
ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-10 BMatP= 2.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.338D-01 0.103D+01
Coeff: -0.338D-01 0.103D+01
Gap= 0.101 Goal= None Shift= 0.000
Gap= 0.101 Goal= None Shift= 0.000
RMSDP=8.52D-07 MaxDP=1.14D-05 DE=-3.52D-08 OVMax= 8.31D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.890610489069528 Delta-E= -0.000000000161 Rises=F Damp=F
DIIS: error= 1.35D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.890610489069528 IErMin= 3 ErrMin= 1.35D-07
ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-12 BMatP= 5.36D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.169D-02-0.673D-01 0.107D+01
Coeff: 0.169D-02-0.673D-01 0.107D+01
Gap= 0.101 Goal= None Shift= 0.000
Gap= 0.101 Goal= None Shift= 0.000
RMSDP=4.27D-08 MaxDP=7.00D-07 DE=-1.61D-10 OVMax= 5.75D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.890610489070106 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 5.23D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.890610489070106 IErMin= 4 ErrMin= 5.23D-09
ErrMax= 5.23D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-15 BMatP= 1.34D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.655D-04 0.331D-02-0.722D-01 0.107D+01
Coeff: -0.655D-04 0.331D-02-0.722D-01 0.107D+01
Gap= 0.101 Goal= None Shift= 0.000
Gap= 0.101 Goal= None Shift= 0.000
RMSDP=1.27D-09 MaxDP=2.55D-08 DE=-5.78D-13 OVMax= 2.28D-08
SCF Done: E(UBHandHLYP) = -0.890610489070 A.U. after 6 cycles
NFock= 6 Conv=0.13D-08 -V/T= 2.1738
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.587219188006D-01 PE=-2.091878487901D+00 EE= 2.797223235412D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12390066D+02
**** Warning!!: The largest beta MO coefficient is 0.12390066D+02
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -3.042241376345991
Root 2 : 6.574714145927214
Root 3 : 9.388624359791708
Root 4 : 10.661671446068230
Root 5 : 11.323354697993130
Root 6 : 12.532521222784020
Root 7 : 13.189286139147610
Root 8 : 14.355763881652490
Root 9 : 14.355763881653710
Root 10 : 14.946000575605440
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 0.003149549496426
Root 5 has converged.
Root 6 not converged, maximum delta is 0.005128827267184
Root 7 not converged, maximum delta is 0.004601979108351
Root 8 not converged, maximum delta is 0.015476962406893
Root 9 not converged, maximum delta is 0.015476962406874
Root 10 not converged, maximum delta is 0.003963688312639
Excitation Energies [eV] at current iteration:
Root 1 : -3.042282095671645 Change is -0.000040719325653
Root 2 : 6.574587329424087 Change is -0.000126816503127
Root 3 : 9.388511301170352 Change is -0.000113058621355
Root 4 : 10.661198755649370 Change is -0.000472690418857
Root 5 : 11.323184054567320 Change is -0.000170643425810
Root 6 : 12.531643927899000 Change is -0.000877294885016
Root 7 : 13.188282062164730 Change is -0.001004076982881
Root 8 : 14.355660741038730 Change is -0.000103140613756
Root 9 : 14.355660741039940 Change is -0.000103140613768
Root 10 : 14.945177706627820 Change is -0.000822868977622
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 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001005177028650
Root 7 has converged.
Root 8 not converged, maximum delta is 0.033225049058985
Root 9 not converged, maximum delta is 0.033225049058991
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.042282149953318 Change is -0.000000054281673
Root 2 : 6.574587300301028 Change is -0.000000029123059
Root 3 : 9.388511301156255 Change is -0.000000000014096
Root 4 : 10.661177902778610 Change is -0.000020852870759
Root 5 : 11.323184052989920 Change is -0.000000001577398
Root 6 : 12.531622364263640 Change is -0.000021563635360
Root 7 : 13.188269726266130 Change is -0.000012335898605
Root 8 : 14.355660511711300 Change is -0.000000229327431
Root 9 : 14.355660511712540 Change is -0.000000229327400
Root 10 : 14.945176990598820 Change is -0.000000716028998
Iteration 4 Dimension 27 NMult 26 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 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.002906734420553
Root 9 not converged, maximum delta is 0.002906734420552
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.042282149953272 Change is 0.000000000000045
Root 2 : 6.574587294769267 Change is -0.000000005531761
Root 3 : 9.388511301156267 Change is 0.000000000000012
Root 4 : 10.661177902778600 Change is -0.000000000000012
Root 5 : 11.323184052989930 Change is 0.000000000000006
Root 6 : 12.531622306711920 Change is -0.000000057551725
Root 7 : 13.188269726266130 Change is 0.000000000000006
Root 8 : 14.355660511711330 Change is 0.000000000000030
Root 9 : 14.355660511712560 Change is 0.000000000000024
Root 10 : 14.945176990598850 Change is 0.000000000000024
Convergence on energies, max DE= 5.76D-08.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 4 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.2584 18.1340 2.9209
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 0.7191 0.5171 0.1588
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1228 0.0151 0.0416
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 0.1921 0.0369 0.0534
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.7540 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 -0.7106 -0.7106 0.2519 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.1801 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2548 0.2548 3.5672 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.5228 0.5228 0.3485
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 0.1382 -0.1382 -0.0921
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.0423 eV -407.54 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70271
1B -> 2B 0.70271
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00241230575
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 6.5746 eV 188.58 nm f=2.9209 <S**2>=0.000
1A -> 2A 0.67201
1A -> 4A -0.21488
1B -> 2B 0.67201
1B -> 4B -0.21488
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.3885 eV 132.06 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70307
1B -> 3B 0.70307
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6612 eV 116.30 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70148
1B -> 4B -0.70148
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.3232 eV 109.50 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70596
1B -> 3B 0.70596
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5316 eV 98.94 nm f=0.1588 <S**2>=0.000
1A -> 2A 0.21219
1A -> 4A 0.67305
1B -> 2B 0.21219
1B -> 4B 0.67305
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.1883 eV 94.01 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70402
1B -> 5B -0.70402
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3557 eV 86.37 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.16145
1A -> 7A 0.68805
1B -> 6B -0.68805
1B -> 7B 0.16145
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3557 eV 86.37 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.68805
1A -> 7A -0.16145
1B -> 6B 0.16145
1B -> 7B 0.68805
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 14.9452 eV 82.96 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70603
1B -> 5B 0.70603
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 56 6.236096
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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 3.300000( 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
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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 0.1603567299 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:05:11 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 17:05:11 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160293.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.888831020059664
DIIS: error= 1.82D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.888831020059664 IErMin= 1 ErrMin= 1.82D-04
ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-06 BMatP= 1.73D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.251 Goal= None Shift= 0.000
Gap= 1.251 Goal= None Shift= 0.000
RMSDP=2.43D-05 MaxDP=5.16D-04 OVMax= 8.01D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.888831868622581 Delta-E= -0.000000848563 Rises=F Damp=F
DIIS: error= 8.92D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.888831868622581 IErMin= 2 ErrMin= 8.92D-06
ErrMax= 8.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 1.73D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.301D-01 0.103D+01
Coeff: -0.301D-01 0.103D+01
Gap= 0.099 Goal= None Shift= 0.000
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=2.28D-06 MaxDP=4.82D-05 DE=-8.49D-07 OVMax= 4.67D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.888828769879284 Delta-E= 0.000003098743 Rises=F Damp=F
DIIS: error= 9.92D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.888828769879284 IErMin= 1 ErrMin= 9.92D-05
ErrMax= 9.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-07 BMatP= 3.27D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.099 Goal= None Shift= 0.000
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=2.28D-06 MaxDP=4.82D-05 DE= 3.10D-06 OVMax= 1.10D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.888828817940477 Delta-E= -0.000000048061 Rises=F Damp=F
DIIS: error= 2.64D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.888828817940477 IErMin= 2 ErrMin= 2.64D-06
ErrMax= 2.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.46D-10 BMatP= 3.27D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.354D-01 0.104D+01
Coeff: -0.354D-01 0.104D+01
Gap= 0.099 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV.
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=9.68D-07 MaxDP=1.25D-05 DE=-4.81D-08 OVMax= 8.89D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.888828818120499 Delta-E= -0.000000000180 Rises=F Damp=F
DIIS: error= 3.50D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.888828818120499 IErMin= 3 ErrMin= 3.50D-07
ErrMax= 3.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-12 BMatP= 6.46D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.145D-02-0.531D-01 0.105D+01
Coeff: 0.145D-02-0.531D-01 0.105D+01
Gap= 0.099 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV.
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=7.15D-08 MaxDP=1.68D-06 DE=-1.80D-10 OVMax= 7.45D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.888828818083199 Delta-E= 0.000000000037 Rises=F Damp=F
DIIS: error= 1.60D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.888828818120499 IErMin= 3 ErrMin= 3.50D-07
ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-11 BMatP= 3.62D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.156D-02-0.543D-01 0.858D+00 0.194D+00
Coeff: 0.156D-02-0.543D-01 0.858D+00 0.194D+00
Gap= 0.099 Goal= None Shift= 0.000
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=4.93D-08 MaxDP=1.10D-06 DE= 3.73D-11 OVMax= 6.19D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.888828818122946 Delta-E= -0.000000000040 Rises=F Damp=F
DIIS: error= 2.68D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.888828818122946 IErMin= 5 ErrMin= 2.68D-08
ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-14 BMatP= 3.62D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.679D-04 0.272D-02-0.587D-01 0.461D-02 0.105D+01
Coeff: -0.679D-04 0.272D-02-0.587D-01 0.461D-02 0.105D+01
Gap= 0.099 Goal= None Shift= 0.000
Gap= 0.099 Goal= None Shift= 0.000
RMSDP=1.31D-09 MaxDP=3.17D-08 DE=-3.97D-11 OVMax= 1.03D-07
SCF Done: E(UBHandHLYP) = -0.888828818123 A.U. after 7 cycles
NFock= 7 Conv=0.13D-08 -V/T= 2.1683
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.607726996308D-01 PE=-2.087612079120D+00 EE= 2.776538314900D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12387283D+02
**** Warning!!: The smallest alpha delta epsilon is 0.99068674D-01
**** Warning!!: The largest beta MO coefficient is 0.12387283D+02
**** Warning!!: The smallest beta delta epsilon is 0.99068674D-01
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -3.089671190950488
Root 2 : 6.575519447162689
Root 3 : 9.335763055779383
Root 4 : 10.644414353681700
Root 5 : 11.265937249123210
Root 6 : 12.526138143894090
Root 7 : 13.292692356643730
Root 8 : 14.369558290909960
Root 9 : 14.369558290913180
Root 10 : 15.043432060379570
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 0.002929607617970
Root 5 has converged.
Root 6 not converged, maximum delta is 0.004929862895043
Root 7 not converged, maximum delta is 0.004353838067185
Root 8 not converged, maximum delta is 0.002475299137542
Root 9 not converged, maximum delta is 0.002475299137552
Root 10 not converged, maximum delta is 0.004024806505704
Excitation Energies [eV] at current iteration:
Root 1 : -3.089712470923221 Change is -0.000041279972733
Root 2 : 6.575395205369050 Change is -0.000124241793639
Root 3 : 9.335660124766193 Change is -0.000102931013191
Root 4 : 10.643990468711000 Change is -0.000423884970704
Root 5 : 11.265775427342200 Change is -0.000161821781011
Root 6 : 12.525318509722440 Change is -0.000819634171658
Root 7 : 13.291965989117540 Change is -0.000726367526191
Root 8 : 14.369462312927430 Change is -0.000095977982524
Root 9 : 14.369462312930630 Change is -0.000095977982548
Root 10 : 15.042631439122280 Change is -0.000800621257290
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 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001040279731514
Root 7 not converged, maximum delta is 0.001128734865707
Root 8 not converged, maximum delta is 0.008788506138749
Root 9 not converged, maximum delta is 0.008788506138755
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.089712510348221 Change is -0.000000039425000
Root 2 : 6.575395153272387 Change is -0.000000052096663
Root 3 : 9.335660098165903 Change is -0.000000026600290
Root 4 : 10.643971682157290 Change is -0.000018786553708
Root 5 : 11.265775426627490 Change is -0.000000000714707
Root 6 : 12.525296885358850 Change is -0.000021624363584
Root 7 : 13.291711759579360 Change is -0.000254229538180
Root 8 : 14.369462112003900 Change is -0.000000200923531
Root 9 : 14.369462112007070 Change is -0.000000200923562
Root 10 : 15.042630811061470 Change is -0.000000628060809
Iteration 4 Dimension 28 NMult 26 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 0.012613169819401
Root 9 not converged, maximum delta is 0.012613169819400
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.089712510348197 Change is 0.000000000000024
Root 2 : 6.575395147978692 Change is -0.000000005293695
Root 3 : 9.335660086374386 Change is -0.000000011791516
Root 4 : 10.643971682157360 Change is 0.000000000000066
Root 5 : 11.265775426627550 Change is 0.000000000000054
Root 6 : 12.525296832095140 Change is -0.000000053263714
Root 7 : 13.291711430087200 Change is -0.000000329492159
Root 8 : 14.369462112003890 Change is -0.000000000000012
Root 9 : 14.369462112007100 Change is 0.000000000000036
Root 10 : 15.042630811061480 Change is 0.000000000000012
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 8 X2= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 4.3162 18.6292 3.0011
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 0.7438 0.5532 0.1698
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1176 0.0138 0.0382
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 0.1939 0.0376 0.0545
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.7334 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 -0.7058 -0.7058 0.2676 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2094 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2527 0.2527 3.6370 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.5076 0.5076 0.3384
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 0.1442 -0.1442 -0.0962
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.0897 eV -401.28 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70275
1B -> 2B 0.70275
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00237366855
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 6.5754 eV 188.56 nm f=3.0011 <S**2>=0.000
1A -> 2A 0.67132
1A -> 4A -0.21673
1B -> 2B 0.67132
1B -> 4B -0.21673
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.3357 eV 132.81 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70359
1B -> 3B 0.70359
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6440 eV 116.48 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70154
1B -> 4B -0.70154
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.2658 eV 110.05 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70606
1B -> 3B 0.70606
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5253 eV 98.99 nm f=0.1698 <S**2>=0.000
1A -> 2A 0.21383
1A -> 4A 0.67240
1B -> 2B 0.21383
1B -> 4B 0.67240
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.2917 eV 93.28 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70451
1B -> 5B -0.70451
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3695 eV 86.28 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.31860
1A -> 7A 0.63085
1B -> 6B 0.58026
1B -> 7B -0.40345
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3695 eV 86.28 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.63085
1A -> 7A -0.31860
1B -> 6B 0.40345
1B -> 7B 0.58026
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.0426 eV 82.42 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70613
1B -> 5B 0.70613
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:05:17 2021, MaxMem= 33554432 cpu: 3.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 57 6.330583
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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 3.350000( 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
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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 0.1579633458 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:05:17 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:05:17 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 17:05:18 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160265.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.887132568760755
DIIS: error= 1.69D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.887132568760755 IErMin= 1 ErrMin= 1.69D-04
ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-06 BMatP= 1.62D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.246 Goal= None Shift= 0.000
Gap= 1.246 Goal= None Shift= 0.000
RMSDP=2.36D-05 MaxDP=4.86D-04 OVMax= 7.53D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.887133321925176 Delta-E= -0.000000753164 Rises=F Damp=F
DIIS: error= 8.43D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.887133321925176 IErMin= 2 ErrMin= 8.43D-06
ErrMax= 8.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-09 BMatP= 1.62D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.296D-01 0.103D+01
Coeff: -0.296D-01 0.103D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=2.15D-06 MaxDP=4.51D-05 DE=-7.53D-07 OVMax= 4.40D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.887128973106165 Delta-E= 0.000004348819 Rises=F Damp=F
DIIS: error= 1.19D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.887128973106165 IErMin= 1 ErrMin= 1.19D-04
ErrMax= 1.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 3.92D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.19D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=2.15D-06 MaxDP=4.51D-05 DE= 4.35D-06 OVMax= 1.14D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.887129028478859 Delta-E= -0.000000055373 Rises=F Damp=F
DIIS: error= 2.95D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.887129028478859 IErMin= 2 ErrMin= 2.95D-06
ErrMax= 2.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-10 BMatP= 3.92D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.336D-01 0.103D+01
Coeff: -0.336D-01 0.103D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=9.89D-07 MaxDP=1.32D-05 DE=-5.54D-08 OVMax= 8.57D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.887129028657945 Delta-E= -0.000000000179 Rises=F Damp=F
DIIS: error= 1.29D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.887129028657945 IErMin= 3 ErrMin= 1.29D-07
ErrMax= 1.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-12 BMatP= 6.76D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.187D-02-0.666D-01 0.106D+01
Coeff: 0.187D-02-0.666D-01 0.106D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=3.93D-08 MaxDP=5.49D-07 DE=-1.79D-10 OVMax= 5.47D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.887129028658471 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 6.69D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.887129028658471 IErMin= 4 ErrMin= 6.69D-09
ErrMax= 6.69D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-15 BMatP= 1.27D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.936D-04 0.365D-02-0.746D-01 0.107D+01
Coeff: -0.936D-04 0.365D-02-0.746D-01 0.107D+01
Gap= 0.097 Goal= None Shift= 0.000
Gap= 0.097 Goal= None Shift= 0.000
RMSDP=1.47D-09 MaxDP=3.29D-08 DE=-5.26D-13 OVMax= 1.11D-07
SCF Done: E(UBHandHLYP) = -0.887129028658 A.U. after 6 cycles
NFock= 6 Conv=0.15D-08 -V/T= 2.1630
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.627992236287D-01 PE=-2.083551676471D+00 EE= 2.756600783361D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:05:19 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12383281D+02
**** Warning!!: The smallest alpha delta epsilon is 0.96756454D-01
**** Warning!!: The largest beta MO coefficient is 0.12383281D+02
**** Warning!!: The smallest beta delta epsilon is 0.96756454D-01
Leave Link 801 at Wed Jan 20 17:05:19 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -3.134856738784114
Root 2 : 6.577099707355482
Root 3 : 9.286687207308844
Root 4 : 10.628595942667340
Root 5 : 11.210795742147690
Root 6 : 12.521944235235580
Root 7 : 13.394407368531530
Root 8 : 14.381363032306660
Root 9 : 14.381363032308480
Root 10 : 15.140842683808000
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 0.002690722090477
Root 5 has converged.
Root 6 not converged, maximum delta is 0.004678508629215
Root 7 not converged, maximum delta is 0.002624328091161
Root 8 not converged, maximum delta is 0.003790050520285
Root 9 not converged, maximum delta is 0.003790050520281
Root 10 not converged, maximum delta is 0.003982735008568
Excitation Energies [eV] at current iteration:
Root 1 : -3.134900215432667 Change is -0.000043476648553
Root 2 : 6.576975913980913 Change is -0.000123793374570
Root 3 : 9.286593766303714 Change is -0.000093441005131
Root 4 : 10.628250147276570 Change is -0.000345795390773
Root 5 : 11.210647187005290 Change is -0.000148555142400
Root 6 : 12.521184653885250 Change is -0.000759581350331
Root 7 : 13.393623690632670 Change is -0.000783677898856
Root 8 : 14.381267282680850 Change is -0.000095749625811
Root 9 : 14.381267282682730 Change is -0.000095749625751
Root 10 : 15.140071295050560 Change is -0.000771388757438
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 has converged.
Root 3 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001075897015348
Root 7 not converged, maximum delta is 0.001615619524384
Root 8 not converged, maximum delta is 0.011142953326068
Root 9 not converged, maximum delta is 0.011142953326072
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.134900246781757 Change is -0.000000031349090
Root 2 : 6.576975828866065 Change is -0.000000085114848
Root 3 : 9.286593766269389 Change is -0.000000000034325
Root 4 : 10.628234162022850 Change is -0.000015985253722
Root 5 : 11.210647180653900 Change is -0.000000006351390
Root 6 : 12.521163135582720 Change is -0.000021518302530
Root 7 : 13.393469947945440 Change is -0.000153742687230
Root 8 : 14.381267101912020 Change is -0.000000180768828
Root 9 : 14.381267101913900 Change is -0.000000180768828
Root 10 : 15.140070766480310 Change is -0.000000528570251
Iteration 4 Dimension 28 NMult 26 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 : -3.134900246781796 Change is -0.000000000000039
Root 2 : 6.576975824295360 Change is -0.000000004570704
Root 3 : 9.286593699985399 Change is -0.000000066283990
Root 4 : 10.628234162022860 Change is 0.000000000000018
Root 5 : 11.210647180653930 Change is 0.000000000000030
Root 6 : 12.521163086035690 Change is -0.000000049547024
Root 7 : 13.393468929244530 Change is -0.000001018700909
Root 8 : 14.381267101911990 Change is -0.000000000000036
Root 9 : 14.381267101913830 Change is -0.000000000000073
Root 10 : 15.140070766480350 Change is 0.000000000000042
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 X2-Y2-1=-2.11D-15
S2Grnd= 0.000 Ra= 0.500 Rb= 0.500 T= -1.000 S2Ext= 0.000 S2= 0.000
ExtSpn: IState= 3 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 4.3736 19.1285 3.0822
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 0.7694 0.5920 0.1816
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1126 0.0127 0.0350
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 0.1955 0.0382 0.0554
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.7127 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 -0.7018 -0.7018 0.2775 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2376 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2493 0.2493 3.7073 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.4924 0.4924 0.3283
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 0.1504 -0.1504 -0.1003
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.1349 eV -395.50 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70278
1B -> 2B 0.70278
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00233449792
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 6.5770 eV 188.51 nm f=3.0822 <S**2>=0.000
1A -> 2A 0.67062
1A -> 4A -0.21859
1B -> 2B 0.67062
1B -> 4B -0.21859
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.2866 eV 133.51 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70402
1B -> 3B 0.70402
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6282 eV 116.66 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70160
1B -> 4B -0.70160
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.2106 eV 110.60 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70616
1B -> 3B 0.70616
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5212 eV 99.02 nm f=0.1816 <S**2>=0.000
1A -> 2A 0.21547
1A -> 4A 0.67174
1B -> 2B 0.21547
1B -> 4B 0.67174
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.3935 eV 92.57 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70490
1B -> 5B -0.70490
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3813 eV 86.21 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70647
1B -> 6B -0.70664
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3813 eV 86.21 nm f=0.0000 <S**2>=2.000
1A -> 7A -0.70647
1B -> 7B 0.70664
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.1401 eV 81.89 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70623
1B -> 5B 0.70623
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:05:23 2021, MaxMem= 33554432 cpu: 3.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 58 6.425069
Leave Link 108 at Wed Jan 20 17:05:23 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 3.400000( 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 17:05:23 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 0.1556403555 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:05:23 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= 1.78D-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 17:05:23 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:05:24 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 17:05:24 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:05:24 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 R1 and R2 ints in memory in canonical form, NReq=8160183.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.885511124371371
DIIS: error= 1.57D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.885511124371371 IErMin= 1 ErrMin= 1.57D-04
ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 1.46D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.241 Goal= None Shift= 0.000
Gap= 1.241 Goal= None Shift= 0.000
RMSDP=2.21D-05 MaxDP=4.60D-04 OVMax= 7.09D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.885511790048647 Delta-E= -0.000000665677 Rises=F Damp=F
DIIS: error= 7.94D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.885511790048647 IErMin= 2 ErrMin= 7.94D-06
ErrMax= 7.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-09 BMatP= 1.46D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.289D-01 0.103D+01
Coeff: -0.289D-01 0.103D+01
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=2.01D-06 MaxDP=4.28D-05 DE=-6.66D-07 OVMax= 4.16D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.885507134477828 Delta-E= 0.000004655571 Rises=F Damp=F
DIIS: error= 1.21D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.885507134477828 IErMin= 1 ErrMin= 1.21D-04
ErrMax= 1.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-07 BMatP= 4.04D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.21D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=2.01D-06 MaxDP=4.28D-05 DE= 4.66D-06 OVMax= 1.10D-04
Cycle 4 Pass 1 IDiag 1:
E=-0.885507187884294 Delta-E= -0.000000053406 Rises=F Damp=F
DIIS: error= 3.02D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.885507187884294 IErMin= 2 ErrMin= 3.02D-06
ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-10 BMatP= 4.04D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.314D-01 0.103D+01
Coeff: -0.314D-01 0.103D+01
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=1.02D-06 MaxDP=1.73D-05 DE=-5.34D-08 OVMax= 5.30D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.885507186101444 Delta-E= 0.000000001783 Rises=F Damp=F
DIIS: error= 1.15D-05 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.885507187884294 IErMin= 2 ErrMin= 3.02D-06
ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-09 BMatP= 7.26D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.247D-01 0.798D+00 0.227D+00
Coeff: -0.247D-01 0.798D+00 0.227D+00
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=4.37D-07 MaxDP=9.87D-06 DE= 1.78D-09 OVMax= 5.49D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.885507187984561 Delta-E= -0.000000001883 Rises=F Damp=F
DIIS: error= 3.05D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.885507187984561 IErMin= 2 ErrMin= 3.02D-06
ErrMax= 3.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-10 BMatP= 7.26D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.145D-02-0.541D-01 0.212D+00 0.840D+00
Coeff: 0.145D-02-0.541D-01 0.212D+00 0.840D+00
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=9.63D-08 MaxDP=2.30D-06 DE=-1.88D-09 OVMax= 1.16D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.885507188128747 Delta-E= -0.000000000144 Rises=F Damp=F
DIIS: error= 5.37D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.885507188128747 IErMin= 5 ErrMin= 5.37D-09
ErrMax= 5.37D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.33D-16 BMatP= 1.76D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.844D-04 0.340D-02-0.164D-01-0.640D-01 0.108D+01
Coeff: -0.844D-04 0.340D-02-0.164D-01-0.640D-01 0.108D+01
Gap= 0.095 Goal= None Shift= 0.000
Gap= 0.095 Goal= None Shift= 0.000
RMSDP=9.02D-10 MaxDP=1.28D-08 DE=-1.44D-10 OVMax= 1.63D-08
SCF Done: E(UBHandHLYP) = -0.885507188129 A.U. after 7 cycles
NFock= 7 Conv=0.90D-09 -V/T= 2.1578
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.647975191626D-01 PE=-2.079682939646D+00 EE= 2.737378768868D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12378399D+02
**** Warning!!: The smallest alpha delta epsilon is 0.94542098D-01
**** Warning!!: The largest beta MO coefficient is 0.12378399D+02
**** Warning!!: The smallest beta delta epsilon is 0.94542098D-01
Leave Link 801 at Wed Jan 20 17:05:26 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -3.177918557587144
Root 2 : 6.579374350458792
Root 3 : 9.241377642438140
Root 4 : 10.614360996811960
Root 5 : 11.158233308596250
Root 6 : 12.520031241634610
Root 7 : 13.492839843263540
Root 8 : 14.391262759426890
Root 9 : 14.391262759427590
Root 10 : 15.236132395203740
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 0.002351673449126
Root 5 has converged.
Root 6 not converged, maximum delta is 0.004363288640150
Root 7 not converged, maximum delta is 0.003387643023333
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.003846450022224
Excitation Energies [eV] at current iteration:
Root 1 : -3.177965614499485 Change is -0.000047056912341
Root 2 : 6.579249414720175 Change is -0.000124935738618
Root 3 : 9.241293229948660 Change is -0.000084412489479
Root 4 : 10.614009049943510 Change is -0.000351946868450
Root 5 : 11.158096889194930 Change is -0.000136419401322
Root 6 : 12.519334880332580 Change is -0.000696361302024
Root 7 : 13.491991984406510 Change is -0.000847858857029
Root 8 : 14.391151318881000 Change is -0.000111440545892
Root 9 : 14.391151318881730 Change is -0.000111440545856
Root 10 : 15.235401224092940 Change is -0.000731171110799
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 has converged.
Root 4 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001105295148478
Root 7 has converged.
Root 8 not converged, maximum delta is 0.006221522111110
Root 9 not converged, maximum delta is 0.006221522111111
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.177965628583369 Change is -0.000000014083883
Root 2 : 6.579249285463619 Change is -0.000000129256555
Root 3 : 9.241293221457694 Change is -0.000000008490966
Root 4 : 10.613995431340460 Change is -0.000013618603051
Root 5 : 11.158096876544750 Change is -0.000000012650177
Root 6 : 12.519313895279700 Change is -0.000020985052882
Root 7 : 13.491951146919750 Change is -0.000040837486753
Root 8 : 14.391151318881030 Change is 0.000000000000030
Root 9 : 14.391151318881690 Change is -0.000000000000042
Root 10 : 15.235400768858470 Change is -0.000000455234466
Iteration 4 Dimension 27 NMult 24 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 not converged, maximum delta is 0.004103879126091
Root 9 not converged, maximum delta is 0.004103879126084
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.177965628583408 Change is -0.000000000000039
Root 2 : 6.579249281942319 Change is -0.000000003521299
Root 3 : 9.241293221457719 Change is 0.000000000000024
Root 4 : 10.613995431340470 Change is 0.000000000000006
Root 5 : 11.158096876544800 Change is 0.000000000000048
Root 6 : 12.519313849176060 Change is -0.000000046103644
Root 7 : 13.491951146919770 Change is 0.000000000000018
Root 8 : 14.391151139017350 Change is -0.000000179863673
Root 9 : 14.391151139018050 Change is -0.000000179863643
Root 10 : 15.235400768858550 Change is 0.000000000000079
Convergence on energies, max DE= 1.80D-07.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 4.4307 19.6315 3.1644
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 0.7960 0.6337 0.1944
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1077 0.0116 0.0320
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 0.1968 0.0387 0.0561
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.6918 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 -0.6986 -0.6986 0.2822 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2645 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2448 0.2448 3.7778 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.4770 0.4770 0.3180
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 0.1567 -0.1567 -0.1044
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.1780 eV -390.14 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70281
1B -> 2B 0.70281
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00229528112
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 6.5792 eV 188.45 nm f=3.1644 <S**2>=0.000
1A -> 2A 0.66991
1A -> 4A -0.22047
1B -> 2B 0.66991
1B -> 4B -0.22047
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.2413 eV 134.16 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70437
1B -> 3B 0.70437
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6140 eV 116.81 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70166
1B -> 4B -0.70166
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.1581 eV 111.12 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70625
1B -> 3B 0.70625
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5193 eV 99.03 nm f=0.1944 <S**2>=0.000
1A -> 2A 0.21712
1A -> 4A 0.67106
1B -> 2B 0.21712
1B -> 4B 0.67106
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.4920 eV 91.89 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70522
1B -> 5B -0.70522
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3912 eV 86.15 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.17592
1A -> 7A 0.68449
1B -> 6B -0.69916
1B -> 7B 0.10322
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3912 eV 86.15 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.68449
1A -> 7A 0.17592
1B -> 6B 0.10322
1B -> 7B 0.69916
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.2354 eV 81.38 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70632
1B -> 5B 0.70632
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:05:30 2021, MaxMem= 33554432 cpu: 3.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 59 6.519555
Leave Link 108 at Wed Jan 20 17:05:30 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 17:05:30 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+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:05:30 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:05:30 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 17:05:30 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:05:31 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 R1 and R2 ints in memory in canonical form, NReq=8160183.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.883962814984657
DIIS: error= 1.46D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.883962814984657 IErMin= 1 ErrMin= 1.46D-04
ErrMax= 1.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 1.25D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.237 Goal= None Shift= 0.000
Gap= 1.237 Goal= None Shift= 0.000
RMSDP=2.01D-05 MaxDP=4.37D-04 OVMax= 6.70D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.883963401633421 Delta-E= -0.000000586649 Rises=F Damp=F
DIIS: error= 7.48D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.883963401633421 IErMin= 2 ErrMin= 7.48D-06
ErrMax= 7.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-09 BMatP= 1.25D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.284D-01 0.103D+01
Coeff: -0.284D-01 0.103D+01
Gap= 0.092 Goal= None Shift= 0.000
Gap= 0.092 Goal= None Shift= 0.000
RMSDP=1.87D-06 MaxDP=3.99D-05 DE=-5.87D-07 OVMax= 3.95D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.883959487686533 Delta-E= 0.000003913947 Rises=F Damp=F
DIIS: error= 1.09D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.883959487686533 IErMin= 1 ErrMin= 1.09D-04
ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.54D-07 BMatP= 3.54D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.092 Goal= None Shift= 0.000
Gap= 0.092 Goal= None Shift= 0.000
RMSDP=1.87D-06 MaxDP=3.99D-05 DE= 3.91D-06 OVMax= 9.77D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.883959532221708 Delta-E= -0.000000044535 Rises=F Damp=F
DIIS: error= 2.92D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.883959532221708 IErMin= 2 ErrMin= 2.92D-06
ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-10 BMatP= 3.54D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.307D-01 0.103D+01
Coeff: -0.307D-01 0.103D+01
Gap= 0.092 Goal= None Shift= 0.000
Gap= 0.092 Goal= None Shift= 0.000
RMSDP=8.14D-07 MaxDP=1.09D-05 DE=-4.45D-08 OVMax= 6.83D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.883959532342034 Delta-E= -0.000000000120 Rises=F Damp=F
DIIS: error= 1.04D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.883959532342034 IErMin= 3 ErrMin= 1.04D-07
ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.35D-13 BMatP= 5.04D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.164D-02-0.637D-01 0.106D+01
Coeff: 0.164D-02-0.637D-01 0.106D+01
Gap= 0.092 Goal= None Shift= 0.000
Gap= 0.092 Goal= None Shift= 0.000
RMSDP=3.11D-08 MaxDP=4.19D-07 DE=-1.20D-10 OVMax= 4.33D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.883959532342367 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.71D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.883959532342367 IErMin= 4 ErrMin= 5.71D-09
ErrMax= 5.71D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-15 BMatP= 8.35D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.101D-03 0.423D-02-0.837D-01 0.108D+01
Coeff: -0.101D-03 0.423D-02-0.837D-01 0.108D+01
Gap= 0.092 Goal= None Shift= 0.000
Gap= 0.092 Goal= None Shift= 0.000
RMSDP=9.51D-10 MaxDP=1.43D-08 DE=-3.32D-13 OVMax= 1.90D-08
SCF Done: E(UBHandHLYP) = -0.883959532342 A.U. after 6 cycles
NFock= 6 Conv=0.95D-09 -V/T= 2.1528
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.667640926010D-01 PE=-2.075992451876D+00 EE= 2.718841287902D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:05:32 2021, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12372964D+02
**** Warning!!: The smallest alpha delta epsilon is 0.92420668D-01
**** Warning!!: The largest beta MO coefficient is 0.12372964D+02
**** Warning!!: The smallest beta delta epsilon is 0.92420668D-01
Leave Link 801 at Wed Jan 20 17:05:32 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -3.218967559424038
Root 2 : 6.582272914094002
Root 3 : 9.199782381834950
Root 4 : 10.601542780066020
Root 5 : 11.108467456913460
Root 6 : 12.520377428963590
Root 7 : 13.586686411193200
Root 8 : 14.399315177748280
Root 9 : 14.399315177748720
Root 10 : 15.327602112522240
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 0.002027734486313
Root 5 has converged.
Root 6 not converged, maximum delta is 0.004126361735054
Root 7 not converged, maximum delta is 0.003369975945080
Root 8 not converged, maximum delta is 0.024683132558007
Root 9 not converged, maximum delta is 0.024683132557992
Root 10 not converged, maximum delta is 0.003630697950117
Excitation Energies [eV] at current iteration:
Root 1 : -3.219019273754636 Change is -0.000051714330598
Root 2 : 6.582145682851195 Change is -0.000127231242807
Root 3 : 9.199703774471640 Change is -0.000078607363311
Root 4 : 10.601274264315480 Change is -0.000268515750542
Root 5 : 11.108341711615190 Change is -0.000125745298273
Root 6 : 12.519845850447270 Change is -0.000531578516317
Root 7 : 13.585884157637520 Change is -0.000802253555681
Root 8 : 14.399210511956400 Change is -0.000104665791876
Root 9 : 14.399210511956910 Change is -0.000104665791809
Root 10 : 15.326923167000480 Change is -0.000678945521759
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 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 0.346362494726037
Root 9 not converged, maximum delta is 0.346362494726046
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.219019284586515 Change is -0.000000010831879
Root 2 : 6.582145515236343 Change is -0.000000167614852
Root 3 : 9.199703753316099 Change is -0.000000021155542
Root 4 : 10.601263771636820 Change is -0.000010492678661
Root 5 : 11.108341696768590 Change is -0.000000014846592
Root 6 : 12.519828600736950 Change is -0.000017249710323
Root 7 : 13.585862058524410 Change is -0.000022099113108
Root 8 : 14.399210308251450 Change is -0.000000203704946
Root 9 : 14.399210308251730 Change is -0.000000203705188
Root 10 : 15.326922748482180 Change is -0.000000418518296
Iteration 4 Dimension 28 NMult 26 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 : -3.219019284586530 Change is -0.000000000000015
Root 2 : 6.582145515236270 Change is -0.000000000000073
Root 3 : 9.199703753316056 Change is -0.000000000000042
Root 4 : 10.601263771636810 Change is -0.000000000000006
Root 5 : 11.108341696768610 Change is 0.000000000000018
Root 6 : 12.519828600736930 Change is -0.000000000000018
Root 7 : 13.585862058524420 Change is 0.000000000000012
Root 8 : 14.399210308102940 Change is -0.000000000148510
Root 9 : 14.399210308103190 Change is -0.000000000148534
Root 10 : 15.326922748482230 Change is 0.000000000000042
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 4.4876 20.1381 3.2475
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 0.8238 0.6787 0.2082
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.1029 0.0106 0.0292
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 0.1978 0.0391 0.0567
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.6707 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 -0.6962 -0.6962 0.2824 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.2897 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2394 0.2394 3.8483 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.4616 0.4616 0.3078
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 0.1630 -0.1630 -0.1087
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.2190 eV -385.16 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70284
1B -> 2B 0.70284
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00225631949
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 6.5821 eV 188.36 nm f=3.2475 <S**2>=0.000
1A -> 2A 0.66919
1A -> 4A -0.22237
1B -> 2B 0.66919
1B -> 4B -0.22237
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.1997 eV 134.77 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70465
1B -> 3B 0.70465
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.6013 eV 116.95 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70172
1B -> 4B -0.70172
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.1083 eV 111.61 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70632
1B -> 3B 0.70632
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5198 eV 99.03 nm f=0.2082 <S**2>=0.000
1A -> 2A 0.21878
1A -> 4A 0.67036
1B -> 2B 0.21878
1B -> 4B 0.67036
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.5859 eV 91.26 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70548
1B -> 5B -0.70548
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.3992 eV 86.10 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.69495
1A -> 7A -0.12850
1B -> 6B 0.69495
1B -> 7B 0.12850
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.3992 eV 86.10 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.12850
1A -> 7A 0.69495
1B -> 6B 0.12850
1B -> 7B -0.69495
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.3269 eV 80.89 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70639
1B -> 5B 0.70639
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 3.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 60 6.614041
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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 3.500000( 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
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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 0.1511934882 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.79D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Jan 20 17:05:36 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160183.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.882484250777754
DIIS: error= 1.35D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.882484250777754 IErMin= 1 ErrMin= 1.35D-04
ErrMax= 1.35D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 1.04D-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= 1.234 Goal= None Shift= 0.000
Gap= 1.234 Goal= None Shift= 0.000
RMSDP=1.80D-05 MaxDP=4.15D-04 OVMax= 6.35D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.882484768748494 Delta-E= -0.000000517971 Rises=F Damp=F
DIIS: error= 7.08D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.882484768748494 IErMin= 2 ErrMin= 7.08D-06
ErrMax= 7.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-09 BMatP= 1.04D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.283D-01 0.103D+01
Coeff: -0.283D-01 0.103D+01
Gap= 0.090 Goal= None Shift= 0.000
Gap= 0.090 Goal= None Shift= 0.000
RMSDP=1.75D-06 MaxDP=3.76D-05 DE=-5.18D-07 OVMax= 3.77D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.882482431702970 Delta-E= 0.000002337046 Rises=F Damp=F
DIIS: error= 8.99D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.882482431702970 IErMin= 1 ErrMin= 8.99D-05
ErrMax= 8.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-07 BMatP= 2.74D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.090 Goal= None Shift= 0.000
Gap= 0.090 Goal= None Shift= 0.000
RMSDP=1.75D-06 MaxDP=3.76D-05 DE= 2.34D-06 OVMax= 8.33D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.882482465269496 Delta-E= -0.000000033567 Rises=F Damp=F
DIIS: error= 2.70D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.882482465269496 IErMin= 2 ErrMin= 2.70D-06
ErrMax= 2.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 2.74D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.305D-01 0.103D+01
Coeff: -0.305D-01 0.103D+01
Gap= 0.090 Goal= None Shift= 0.000
Gap= 0.090 Goal= None Shift= 0.000
RMSDP=6.85D-07 MaxDP=9.07D-06 DE=-3.36D-08 OVMax= 7.50D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.882482465338709 Delta-E= -0.000000000069 Rises=F Damp=F
DIIS: error= 1.09D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.882482465338709 IErMin= 3 ErrMin= 1.09D-06
ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-11 BMatP= 3.82D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.402D-02 0.128D+00 0.876D+00
Coeff: -0.402D-02 0.128D+00 0.876D+00
Gap= 0.090 Goal= None Shift= 0.000
Gap= 0.090 Goal= None Shift= 0.000
RMSDP=1.71D-07 MaxDP=4.03D-06 DE=-6.92D-11 OVMax= 2.13D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.882482465038408 Delta-E= 0.000000000300 Rises=F Damp=F
DIIS: error= 4.56D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.882482465338709 IErMin= 3 ErrMin= 1.09D-06
ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-10 BMatP= 2.31D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.129D-02-0.510D-01 0.844D+00 0.205D+00
Coeff: 0.129D-02-0.510D-01 0.844D+00 0.205D+00
Gap= 0.090 Goal= None Shift= 0.000
Gap= 0.090 Goal= None Shift= 0.000
RMSDP=1.37D-07 MaxDP=3.15D-06 DE= 3.00D-10 OVMax= 1.71D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.882482465357314 Delta-E= -0.000000000319 Rises=F Damp=F
DIIS: error= 3.97D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.882482465357314 IErMin= 5 ErrMin= 3.97D-09
ErrMax= 3.97D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.52D-16 BMatP= 2.31D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.820D-04 0.347D-02-0.678D-01-0.156D-01 0.108D+01
Coeff: -0.820D-04 0.347D-02-0.678D-01-0.156D-01 0.108D+01
Gap= 0.090 Goal= None Shift= 0.000
Gap= 0.090 Goal= None Shift= 0.000
RMSDP=6.84D-10 MaxDP=1.18D-08 DE=-3.19D-10 OVMax= 1.79D-08
SCF Done: E(UBHandHLYP) = -0.882482465357 A.U. after 7 cycles
NFock= 7 Conv=0.68D-09 -V/T= 2.1480
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.686958771269D-01 PE=-2.072467647129D+00 EE= 2.700958164766D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12367272D+02
**** Warning!!: The smallest alpha delta epsilon is 0.90387496D-01
**** Warning!!: The largest beta MO coefficient is 0.12367272D+02
**** Warning!!: The smallest beta delta epsilon is 0.90387496D-01
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -3.258141656657279
Root 2 : 6.585731525091249
Root 3 : 9.161819317883797
Root 4 : 10.590241103408120
Root 5 : 11.061650876010730
Root 6 : 12.523224481589330
Root 7 : 13.674976388689370
Root 8 : 14.405651499980360
Root 9 : 14.405651499982930
Root 10 : 15.413967277521640
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 0.001629555913776
Root 5 has converged.
Root 6 not converged, maximum delta is 0.003699028262022
Root 7 not converged, maximum delta is 0.003168376893494
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.003353639598423
Excitation Energies [eV] at current iteration:
Root 1 : -3.258166094511704 Change is -0.000024437854426
Root 2 : 6.585601117946941 Change is -0.000130407144307
Root 3 : 9.161745972913993 Change is -0.000073344969803
Root 4 : 10.590022497970060 Change is -0.000218605438066
Root 5 : 11.061534196493380 Change is -0.000116679517348
Root 6 : 12.522766530566200 Change is -0.000457951023132
Root 7 : 13.674236139969450 Change is -0.000740248719921
Root 8 : 14.405558246834240 Change is -0.000093253146122
Root 9 : 14.405558246836800 Change is -0.000093253146134
Root 10 : 15.413350859125440 Change is -0.000616418396203
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 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 0.003051473361892
Root 9 not converged, maximum delta is 0.003051473361891
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.258166100305746 Change is -0.000000005794042
Root 2 : 6.585600887749315 Change is -0.000000230197626
Root 3 : 9.161745940227593 Change is -0.000000032686400
Root 4 : 10.590014840959860 Change is -0.000007657010192
Root 5 : 11.061534183091140 Change is -0.000000013402242
Root 6 : 12.522750655803260 Change is -0.000015874762933
Root 7 : 13.674221395340750 Change is -0.000014744628697
Root 8 : 14.405558246834250 Change is 0.000000000000012
Root 9 : 14.405558246836790 Change is -0.000000000000012
Root 10 : 15.413350452356070 Change is -0.000000406769371
Iteration 4 Dimension 26 NMult 24 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 0.003291353579589
Root 9 not converged, maximum delta is 0.003291353579647
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.258166100305725 Change is 0.000000000000021
Root 2 : 6.585600887749315 Change is 0.000000000000000
Root 3 : 9.161745940227606 Change is 0.000000000000012
Root 4 : 10.590014840959910 Change is 0.000000000000042
Root 5 : 11.061534183091120 Change is -0.000000000000018
Root 6 : 12.522750655803240 Change is -0.000000000000024
Root 7 : 13.674221395340780 Change is 0.000000000000030
Root 8 : 14.405558120745860 Change is -0.000000126088389
Root 9 : 14.405558120748390 Change is -0.000000126088401
Root 10 : 15.413350452355980 Change is -0.000000000000085
Convergence on energies, max DE= 1.26D-07.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 4.5440 20.6482 3.3315
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 0.8529 0.7275 0.2232
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0982 0.0096 0.0266
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 0.1985 0.0394 0.0571
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.6494 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 -0.6944 -0.6944 0.2786 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3131 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2335 0.2335 3.9185 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.4461 0.4461 0.2974
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 0.1693 -0.1693 -0.1129
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.2582 eV -380.53 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70286
1B -> 2B 0.70286
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00221787158
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 6.5856 eV 188.27 nm f=3.3315 <S**2>=0.000
1A -> 2A 0.66847
1A -> 4A -0.22429
1B -> 2B 0.66847
1B -> 4B -0.22429
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.1617 eV 135.33 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70487
1B -> 3B 0.70487
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5900 eV 117.08 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70177
1B -> 4B -0.70177
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.0615 eV 112.09 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70639
1B -> 3B 0.70639
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5228 eV 99.01 nm f=0.2232 <S**2>=0.000
1A -> 2A 0.22046
1A -> 4A 0.66966
1B -> 2B 0.22046
1B -> 4B 0.66966
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.6742 eV 90.67 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70569
1B -> 5B -0.70569
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4056 eV 86.07 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.33858
1A -> 7A 0.62036
1B -> 6B -0.62036
1B -> 7B -0.33857
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4056 eV 86.07 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.62036
1A -> 7A 0.33858
1B -> 6B -0.33857
1B -> 7B 0.62036
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.4134 eV 80.44 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70646
1B -> 5B 0.70646
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 61 6.708528
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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 3.550000( 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
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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 0.1490640024 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.79D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:05:42 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 17:05:43 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160101.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.881072430399619
DIIS: error= 1.24D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.881072430399619 IErMin= 1 ErrMin= 1.24D-04
ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-07 BMatP= 8.62D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.231 Goal= None Shift= 0.000
Gap= 1.231 Goal= None Shift= 0.000
RMSDP=1.64D-05 MaxDP=3.93D-04 OVMax= 6.02D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.881072890533825 Delta-E= -0.000000460134 Rises=F Damp=F
DIIS: error= 6.73D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.881072890533825 IErMin= 2 ErrMin= 6.73D-06
ErrMax= 6.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 8.62D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.290D-01 0.103D+01
Coeff: -0.290D-01 0.103D+01
Gap= 0.088 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.65D-06 MaxDP=3.53D-05 DE=-4.60D-07 OVMax= 3.63D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.881072530857257 Delta-E= 0.000000359677 Rises=F Damp=F
DIIS: error= 7.18D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.881072530857257 IErMin= 1 ErrMin= 7.18D-05
ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-07 BMatP= 2.03D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.088 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.65D-06 MaxDP=3.53D-05 DE= 3.60D-07 OVMax= 6.99D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.881072555541219 Delta-E= -0.000000024684 Rises=F Damp=F
DIIS: error= 2.43D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.881072555541219 IErMin= 2 ErrMin= 2.43D-06
ErrMax= 2.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-10 BMatP= 2.03D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.308D-01 0.103D+01
Coeff: -0.308D-01 0.103D+01
Gap= 0.088 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=5.67D-07 MaxDP=7.26D-06 DE=-2.47D-08 OVMax= 4.56D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.881072555602248 Delta-E= -0.000000000061 Rises=F Damp=F
DIIS: error= 6.50D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.881072555602248 IErMin= 3 ErrMin= 6.50D-08
ErrMax= 6.50D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-13 BMatP= 2.83D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.146D-02-0.577D-01 0.106D+01
Coeff: 0.146D-02-0.577D-01 0.106D+01
Gap= 0.088 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=1.99D-08 MaxDP=2.93D-07 DE=-6.10D-11 OVMax= 2.71D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.881072555602387 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 3.79D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.881072555602387 IErMin= 4 ErrMin= 3.79D-09
ErrMax= 3.79D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-16 BMatP= 3.78D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.951D-04 0.403D-02-0.858D-01 0.108D+01
Coeff: -0.951D-04 0.403D-02-0.858D-01 0.108D+01
Gap= 0.088 Goal= None Shift= 0.000
Gap= 0.088 Goal= None Shift= 0.000
RMSDP=6.84D-10 MaxDP=1.26D-08 DE=-1.40D-13 OVMax= 1.95D-08
SCF Done: E(UBHandHLYP) = -0.881072555602 A.U. after 6 cycles
NFock= 6 Conv=0.68D-09 -V/T= 2.1434
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.705901702876D-01 PE=-2.069096739627D+00 EE= 2.683700113174D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12361576D+02
**** Warning!!: The smallest alpha delta epsilon is 0.88438174D-01
**** Warning!!: The largest beta MO coefficient is 0.12361576D+02
**** Warning!!: The smallest beta delta epsilon is 0.88438174D-01
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -3.295483863436720
Root 2 : 6.589685182751558
Root 3 : 9.127393794777538
Root 4 : 10.580363633874700
Root 5 : 11.017885696449220
Root 6 : 12.528464238746470
Root 7 : 13.757034854471830
Root 8 : 14.410415783200490
Root 9 : 14.410415783202900
Root 10 : 15.494332567917960
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 0.001246304644428
Root 5 has converged.
Root 6 not converged, maximum delta is 0.003216208278488
Root 7 not converged, maximum delta is 0.002897937130887
Root 8 not converged, maximum delta is 0.008104565177471
Root 9 not converged, maximum delta is 0.008104565177506
Root 10 not converged, maximum delta is 0.003033881193057
Excitation Energies [eV] at current iteration:
Root 1 : -3.295510853832571 Change is -0.000026990395851
Root 2 : 6.589551060056751 Change is -0.000134122694807
Root 3 : 9.127324233243446 Change is -0.000069561534091
Root 4 : 10.580188086278330 Change is -0.000175547596373
Root 5 : 11.017776470965980 Change is -0.000109225483245
Root 6 : 12.528076978077140 Change is -0.000387260669327
Root 7 : 13.756367197654590 Change is -0.000667656817235
Root 8 : 14.410321126719220 Change is -0.000094656481267
Root 9 : 14.410321126721710 Change is -0.000094656481194
Root 10 : 15.493785496769250 Change is -0.000547071148715
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 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 0.004687817589474
Root 9 not converged, maximum delta is 0.004687817589496
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.295510855233293 Change is -0.000000001400722
Root 2 : 6.589550752379186 Change is -0.000000307677565
Root 3 : 9.127324189633134 Change is -0.000000043610313
Root 4 : 10.580183458975180 Change is -0.000004627303145
Root 5 : 11.017776459986380 Change is -0.000000010979591
Root 6 : 12.528063008352580 Change is -0.000013969724564
Root 7 : 13.756356593219960 Change is -0.000010604434632
Root 8 : 14.410321012658220 Change is -0.000000114060994
Root 9 : 14.410321012660670 Change is -0.000000114061036
Root 10 : 15.493785094680720 Change is -0.000000402088525
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 4.6002 21.1615 3.4163
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 0.8834 0.7804 0.2395
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0936 0.0088 0.0241
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 0.1989 0.0396 0.0573
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.6279 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 -0.6932 -0.6932 0.2712 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3341 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2270 0.2270 3.9884 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.4306 0.4306 0.2871
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 0.1757 -0.1757 -0.1171
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.2955 eV -376.22 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70288
1B -> 2B 0.70288
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00218035637
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 6.5896 eV 188.15 nm f=3.4163 <S**2>=0.000
1A -> 2A 0.66773
1A -> 4A -0.22623
1B -> 2B 0.66773
1B -> 4B -0.22623
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.1273 eV 135.84 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70506
1B -> 3B 0.70506
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5802 eV 117.19 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70182
1B -> 4B -0.70182
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 11.0178 eV 112.53 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70645
1B -> 3B 0.70645
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5281 eV 98.97 nm f=0.2395 <S**2>=0.000
1A -> 2A 0.22217
1A -> 4A 0.66894
1B -> 2B 0.22217
1B -> 4B 0.66894
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.7564 eV 90.13 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70586
1B -> 5B -0.70586
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4103 eV 86.04 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.69820
1A -> 7A 0.10949
1B -> 6B -0.69820
1B -> 7B -0.10949
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4103 eV 86.04 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.10949
1A -> 7A -0.69820
1B -> 6B -0.10949
1B -> 7B 0.69820
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.4938 eV 80.02 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70652
1B -> 5B 0.70652
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 62 6.803014
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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 3.600000( 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
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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 0.1469936691 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.79D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:05:48 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 17:05:48 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160073.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.879724578308691
DIIS: error= 1.13D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.879724578308691 IErMin= 1 ErrMin= 1.13D-04
ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.35D-07 BMatP= 7.35D-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= 1.229 Goal= None Shift= 0.000
Gap= 1.229 Goal= None Shift= 0.000
RMSDP=1.52D-05 MaxDP=3.71D-04 OVMax= 5.71D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.879724989915440 Delta-E= -0.000000411607 Rises=F Damp=F
DIIS: error= 6.42D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.879724989915440 IErMin= 2 ErrMin= 6.42D-06
ErrMax= 6.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-09 BMatP= 7.35D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.305D-01 0.103D+01
Coeff: -0.305D-01 0.103D+01
Gap= 0.087 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=1.56D-06 MaxDP=3.32D-05 DE=-4.12D-07 OVMax= 3.51D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.879726511036586 Delta-E= -0.000001521121 Rises=F Damp=F
DIIS: error= 5.96D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.879726511036586 IErMin= 1 ErrMin= 5.96D-05
ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-07 BMatP= 1.61D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.087 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=1.56D-06 MaxDP=3.32D-05 DE=-1.52D-06 OVMax= 6.02D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.879726530405499 Delta-E= -0.000000019369 Rises=F Damp=F
DIIS: error= 2.19D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.879726530405499 IErMin= 2 ErrMin= 2.19D-06
ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.24D-10 BMatP= 1.61D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.309D-01 0.103D+01
Coeff: -0.309D-01 0.103D+01
Gap= 0.087 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=4.85D-07 MaxDP=7.72D-06 DE=-1.94D-08 OVMax= 1.26D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.879726530340999 Delta-E= 0.000000000064 Rises=F Damp=F
DIIS: error= 2.72D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.879726530405499 IErMin= 2 ErrMin= 2.19D-06
ErrMax= 2.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 2.24D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.190D-01 0.630D+00 0.389D+00
Coeff: -0.190D-01 0.630D+00 0.389D+00
Gap= 0.087 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=1.96D-07 MaxDP=4.54D-06 DE= 6.45D-11 OVMax= 2.45D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.879726530228376 Delta-E= 0.000000000113 Rises=F Damp=F
DIIS: error= 3.84D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.879726530405499 IErMin= 2 ErrMin= 2.19D-06
ErrMax= 3.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-10 BMatP= 1.39D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.114D-02-0.451D-01 0.608D+00 0.436D+00
Coeff: 0.114D-02-0.451D-01 0.608D+00 0.436D+00
Gap= 0.087 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=1.15D-07 MaxDP=2.72D-06 DE= 1.13D-10 OVMax= 1.43D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.879726530453437 Delta-E= -0.000000000225 Rises=F Damp=F
DIIS: error= 2.58D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.879726530453437 IErMin= 5 ErrMin= 2.58D-09
ErrMax= 2.58D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-16 BMatP= 1.39D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.767D-04 0.323D-02-0.501D-01-0.357D-01 0.108D+01
Coeff: -0.767D-04 0.323D-02-0.501D-01-0.357D-01 0.108D+01
Gap= 0.087 Goal= None Shift= 0.000
Gap= 0.087 Goal= None Shift= 0.000
RMSDP=4.71D-10 MaxDP=7.88D-09 DE=-2.25D-10 OVMax= 8.73D-09
SCF Done: E(UBHandHLYP) = -0.879726530453 A.U. after 7 cycles
NFock= 7 Conv=0.47D-09 -V/T= 2.1389
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.724445991034D-01 PE=-2.065868673598D+00 EE= 2.667038749885D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12356085D+02
**** Warning!!: The smallest alpha delta epsilon is 0.86568544D-01
**** Warning!!: The largest beta MO coefficient is 0.12356085D+02
**** Warning!!: The smallest beta delta epsilon is 0.86568544D-01
Leave Link 801 at Wed Jan 20 17:05:50 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -3.331127884584550
Root 2 : 6.594064591405736
Root 3 : 9.096398205628645
Root 4 : 10.571806010114450
Root 5 : 10.977232537531160
Root 6 : 12.536020305384990
Root 7 : 13.832468623568140
Root 8 : 14.413709394323540
Root 9 : 14.413709394324600
Root 10 : 15.568136735436730
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 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.002704260772032
Root 7 not converged, maximum delta is 0.002591997262995
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.002688297814669
Excitation Energies [eV] at current iteration:
Root 1 : -3.331159078025047 Change is -0.000031193440496
Root 2 : 6.593926359802140 Change is -0.000138231603597
Root 3 : 9.096331131529992 Change is -0.000067074098653
Root 4 : 10.571667296620410 Change is -0.000138713494037
Root 5 : 10.977129299601160 Change is -0.000103237930001
Root 6 : 12.535698831884940 Change is -0.000321473500051
Root 7 : 13.831878154582300 Change is -0.000590468985837
Root 8 : 14.413633192616880 Change is -0.000076201706662
Root 9 : 14.413633192617960 Change is -0.000076201706632
Root 10 : 15.567661805004750 Change is -0.000474930431988
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 not converged, maximum delta is 0.010244201818873
Root 9 not converged, maximum delta is 0.010244201818873
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.331159078025125 Change is -0.000000000000079
Root 2 : 6.593925956073802 Change is -0.000000403728338
Root 3 : 9.096331077939434 Change is -0.000000053590558
Root 4 : 10.571667296620360 Change is -0.000000000000048
Root 5 : 10.977129290557020 Change is -0.000000009044142
Root 6 : 12.535687207576210 Change is -0.000011624308737
Root 7 : 13.831870346417440 Change is -0.000007808164868
Root 8 : 14.413633192616850 Change is -0.000000000000036
Root 9 : 14.413633192617920 Change is -0.000000000000048
Root 10 : 15.567661414076510 Change is -0.000000390928231
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 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.004755456080357
Root 9 not converged, maximum delta is 0.004755456080346
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.331159078025077 Change is 0.000000000000048
Root 2 : 6.593925956073783 Change is -0.000000000000018
Root 3 : 9.096331077939421 Change is -0.000000000000012
Root 4 : 10.571667296620370 Change is 0.000000000000012
Root 5 : 10.977129290556970 Change is -0.000000000000048
Root 6 : 12.535687207576250 Change is 0.000000000000042
Root 7 : 13.831870346417500 Change is 0.000000000000060
Root 8 : 14.413633114578130 Change is -0.000000078038710
Root 9 : 14.413633114579240 Change is -0.000000078038680
Root 10 : 15.567661414076540 Change is 0.000000000000024
Convergence on energies, max DE= 7.80D-08.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 4.6559 21.6779 3.5020
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 0.9154 0.8380 0.2574
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0891 0.0079 0.0219
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 0.1988 0.0395 0.0572
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.6063 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 -0.6925 -0.6925 0.2607 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3526 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2201 0.2201 4.0578 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.4149 0.4149 0.2766
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 0.1820 -0.1820 -0.1213
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.3312 eV -372.20 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70290
1B -> 2B 0.70290
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00214437936
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 6.5939 eV 188.03 nm f=3.5020 <S**2>=0.000
1A -> 2A 0.66698
1A -> 4A -0.22819
1B -> 2B 0.66698
1B -> 4B -0.22819
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.0963 eV 136.30 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70521
1B -> 3B 0.70521
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5717 eV 117.28 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70187
1B -> 4B -0.70187
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.9771 eV 112.95 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70650
1B -> 3B 0.70650
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5357 eV 98.90 nm f=0.2574 <S**2>=0.000
1A -> 2A 0.22391
1A -> 4A 0.66820
1B -> 2B 0.22391
1B -> 4B 0.66820
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.8319 eV 89.64 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70600
1B -> 5B -0.70600
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4136 eV 86.02 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.57029
1A -> 7A -0.41742
1B -> 6B -0.65660
1B -> 7B 0.26143
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4136 eV 86.02 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.41742
1A -> 7A 0.57029
1B -> 6B -0.26143
1B -> 7B -0.65660
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.5677 eV 79.64 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70657
1B -> 5B 0.70657
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 63 6.897500
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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 3.650000( 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
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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 0.1449800571 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:05:54 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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:05:54 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 17:05:54 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8160019.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.878437987999806
DIIS: error= 1.02D-04 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.878437987999806 IErMin= 1 ErrMin= 1.02D-04
ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-07 BMatP= 6.54D-07
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.227 Goal= None Shift= 0.000
Gap= 1.227 Goal= None Shift= 0.000
RMSDP=1.43D-05 MaxDP=3.49D-04 OVMax= 5.40D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.878438358124117 Delta-E= -0.000000370124 Rises=F Damp=F
DIIS: error= 6.13D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.878438358124117 IErMin= 2 ErrMin= 6.13D-06
ErrMax= 6.13D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-09 BMatP= 6.54D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.326D-01 0.103D+01
Coeff: -0.326D-01 0.103D+01
Gap= 0.085 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=1.49D-06 MaxDP=3.11D-05 DE=-3.70D-07 OVMax= 3.41D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.878441252939684 Delta-E= -0.000002894816 Rises=F Damp=F
DIIS: error= 5.54D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.878441252939684 IErMin= 1 ErrMin= 5.54D-05
ErrMax= 5.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 1.49D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.085 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=1.49D-06 MaxDP=3.11D-05 DE=-2.89D-06 OVMax= 5.42D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.878441270154867 Delta-E= -0.000000017215 Rises=F Damp=F
DIIS: error= 2.06D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.878441270154867 IErMin= 2 ErrMin= 2.06D-06
ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-10 BMatP= 1.49D-07
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= 0.085 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=4.12D-07 MaxDP=5.22D-06 DE=-1.72D-08 OVMax= 2.95D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.878441270188769 Delta-E= -0.000000000034 Rises=F Damp=F
DIIS: error= 5.28D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.878441270188769 IErMin= 3 ErrMin= 5.28D-08
ErrMax= 5.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 1.89D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.121D-02-0.495D-01 0.105D+01
Coeff: 0.121D-02-0.495D-01 0.105D+01
Gap= 0.085 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=1.19D-08 MaxDP=1.77D-07 DE=-3.39D-11 OVMax= 1.45D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.878441270188818 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.46D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.878441270188818 IErMin= 4 ErrMin= 2.46D-09
ErrMax= 2.46D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-16 BMatP= 1.71D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.831D-04 0.358D-02-0.844D-01 0.108D+01
Coeff: -0.831D-04 0.358D-02-0.844D-01 0.108D+01
Gap= 0.085 Goal= None Shift= 0.000
Gap= 0.085 Goal= None Shift= 0.000
RMSDP=4.29D-10 MaxDP=7.35D-09 DE=-4.91D-14 OVMax= 1.01D-08
SCF Done: E(UBHandHLYP) = -0.878441270189 A.U. after 6 cycles
NFock= 6 Conv=0.43D-09 -V/T= 2.1346
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.742571217750D-01 PE=-2.062773125851D+00 EE= 2.650946767396D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12350965D+02
**** Warning!!: The smallest alpha delta epsilon is 0.84774673D-01
**** Warning!!: The largest beta MO coefficient is 0.12350965D+02
**** Warning!!: The smallest beta delta epsilon is 0.84774673D-01
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -3.365171637386633
Root 2 : 6.598803801605846
Root 3 : 9.068713928353031
Root 4 : 10.564439503919530
Root 5 : 10.939714768977770
Root 6 : 12.545777456974680
Root 7 : 13.901109464067770
Root 8 : 14.415706422396320
Root 9 : 14.415706422402580
Root 10 : 15.635085060612500
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 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.002173840528344
Root 7 not converged, maximum delta is 0.002269514160963
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.002331048303307
Excitation Energies [eV] at current iteration:
Root 1 : -3.365208199735483 Change is -0.000036562348850
Root 2 : 6.598661329567156 Change is -0.000142472038690
Root 3 : 9.068648335894581 Change is -0.000065592458449
Root 4 : 10.564323506809020 Change is -0.000115997110514
Root 5 : 10.939616264352090 Change is -0.000098504625686
Root 6 : 12.545514941417280 Change is -0.000262515557411
Root 7 : 13.900596277263300 Change is -0.000513186804463
Root 8 : 14.415632319266920 Change is -0.000074103129400
Root 9 : 14.415632319273150 Change is -0.000074103129430
Root 10 : 15.634681437342040 Change is -0.000403623270463
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 not converged, maximum delta is 0.003300551490922
Root 9 not converged, maximum delta is 0.003300551490922
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.365208199735501 Change is -0.000000000000018
Root 2 : 6.598660810387817 Change is -0.000000519179338
Root 3 : 9.068648273835420 Change is -0.000000062059162
Root 4 : 10.564323506809000 Change is -0.000000000000018
Root 5 : 10.939616256484500 Change is -0.000000007867593
Root 6 : 12.545506009169450 Change is -0.000008932247827
Root 7 : 13.900590525436330 Change is -0.000005751826975
Root 8 : 14.415632319266930 Change is 0.000000000000006
Root 9 : 14.415632319273170 Change is 0.000000000000018
Root 10 : 15.634681070964450 Change is -0.000000366377593
Convergence on energies, max DE= 8.93D-06.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 2 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 4.7114 22.1970 3.5885
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 0.9491 0.9007 0.2769
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0847 0.0072 0.0197
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 0.1984 0.0393 0.0569
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.5845 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 -0.6921 -0.6921 0.2474 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3682 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2130 0.2130 4.1268 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.3992 0.3992 0.2662
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 0.1883 -0.1883 -0.1255
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.3652 eV -368.43 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70292
1B -> 2B 0.70292
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00211040135
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 6.5987 eV 187.89 nm f=3.5885 <S**2>=0.000
1A -> 2A 0.66623
1A -> 4A -0.23018
1B -> 2B 0.66623
1B -> 4B -0.23018
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.0686 eV 136.72 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70533
1B -> 3B 0.70533
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5643 eV 117.36 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70191
1B -> 4B -0.70191
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.9396 eV 113.34 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70654
1B -> 3B 0.70654
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5455 eV 98.83 nm f=0.2769 <S**2>=0.000
1A -> 2A 0.22569
1A -> 4A 0.66745
1B -> 2B 0.22569
1B -> 4B 0.66745
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9006 eV 89.19 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70611
1B -> 5B -0.70611
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4156 eV 86.01 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.51924
1A -> 7A 0.47944
1B -> 6B -0.51924
1B -> 7B -0.47944
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4156 eV 86.01 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.47944
1A -> 7A 0.51924
1B -> 6B 0.47944
1B -> 7B -0.51924
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.6347 eV 79.30 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70662
1B -> 5B 0.70662
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:05:59 2021, MaxMem= 33554432 cpu: 2.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 64 6.991987
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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 3.700000( 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
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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 0.1430208672 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:05:59 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= 1.79D-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 17:05:59 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:05:59 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 17:05:59 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:06:00 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 R1 and R2 ints in memory in canonical form, NReq=8159991.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.877209917960285
DIIS: error= 9.13D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.877209917960285 IErMin= 1 ErrMin= 9.13D-05
ErrMax= 9.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-07 BMatP= 6.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.225 Goal= None Shift= 0.000
Gap= 1.225 Goal= None Shift= 0.000
RMSDP=1.35D-05 MaxDP=3.26D-04 OVMax= 5.10D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.877210251976727 Delta-E= -0.000000334016 Rises=F Damp=F
DIIS: error= 5.84D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.877210251976727 IErMin= 2 ErrMin= 5.84D-06
ErrMax= 5.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-09 BMatP= 6.11D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.347D-01 0.103D+01
Coeff: -0.347D-01 0.103D+01
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=1.43D-06 MaxDP=2.93D-05 DE=-3.34D-07 OVMax= 3.32D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.877213782550734 Delta-E= -0.000003530574 Rises=F Damp=F
DIIS: error= 5.80D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.877213782550734 IErMin= 1 ErrMin= 5.80D-05
ErrMax= 5.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-07 BMatP= 1.64D-07
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=1.43D-06 MaxDP=2.93D-05 DE=-3.53D-06 OVMax= 5.09D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.877213799701573 Delta-E= -0.000000017151 Rises=F Damp=F
DIIS: error= 2.03D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.877213799701573 IErMin= 2 ErrMin= 2.03D-06
ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-10 BMatP= 1.64D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.279D-01 0.103D+01
Coeff: -0.279D-01 0.103D+01
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=3.69D-07 MaxDP=5.26D-06 DE=-1.72D-08 OVMax= 7.34D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.877213799692617 Delta-E= 0.000000000009 Rises=F Damp=F
DIIS: error= 1.59D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.877213799701573 IErMin= 3 ErrMin= 1.59D-06
ErrMax= 1.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 1.81D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.126D-01 0.459D+00 0.554D+00
Coeff: -0.126D-01 0.459D+00 0.554D+00
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=1.70D-07 MaxDP=3.97D-06 DE= 8.96D-12 OVMax= 2.12D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.877213799471151 Delta-E= 0.000000000221 Rises=F Damp=F
DIIS: error= 4.14D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.877213799701573 IErMin= 3 ErrMin= 1.59D-06
ErrMax= 4.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-10 BMatP= 4.75D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.897D-03-0.394D-01 0.749D+00 0.290D+00
Coeff: 0.897D-03-0.394D-01 0.749D+00 0.290D+00
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=1.23D-07 MaxDP=2.88D-06 DE= 2.21D-10 OVMax= 1.54D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.877213799730831 Delta-E= -0.000000000260 Rises=F Damp=F
DIIS: error= 1.68D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.877213799730831 IErMin= 5 ErrMin= 1.68D-09
ErrMax= 1.68D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-17 BMatP= 4.75D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.582D-04 0.268D-02-0.547D-01-0.211D-01 0.107D+01
Coeff: -0.582D-04 0.268D-02-0.547D-01-0.211D-01 0.107D+01
Gap= 0.083 Goal= None Shift= 0.000
Gap= 0.083 Goal= None Shift= 0.000
RMSDP=2.41D-10 MaxDP=3.20D-09 DE=-2.60D-10 OVMax= 4.30D-09
SCF Done: E(UBHandHLYP) = -0.877213799731 A.U. after 7 cycles
NFock= 7 Conv=0.24D-09 -V/T= 2.1304
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.760260281532D-01 PE=-2.059800495465D+00 EE= 2.635398003943D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:06:01 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12346338D+02
**** Warning!!: The smallest alpha delta epsilon is 0.83052831D-01
**** Warning!!: The largest beta MO coefficient is 0.12346338D+02
**** Warning!!: The smallest beta delta epsilon is 0.83052831D-01
Leave Link 801 at Wed Jan 20 17:06:01 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -3.397702769684070
Root 2 : 6.603844633469273
Root 3 : 9.044198794128702
Root 4 : 10.558073749382010
Root 5 : 10.905322905554790
Root 6 : 12.557580658476950
Root 7 : 13.962963928366440
Root 8 : 14.416542121237220
Root 9 : 14.416542121239270
Root 10 : 15.695091002929870
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 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001636932596950
Root 7 not converged, maximum delta is 0.001937461700199
Root 8 not converged, maximum delta is 0.005382595914776
Root 9 not converged, maximum delta is 0.005382595914763
Root 10 not converged, maximum delta is 0.001973567743690
Excitation Energies [eV] at current iteration:
Root 1 : -3.397745298790096 Change is -0.000042529106026
Root 2 : 6.603698099464656 Change is -0.000146534004618
Root 3 : 9.044147796754341 Change is -0.000050997374361
Root 4 : 10.557981482448420 Change is -0.000092266933594
Root 5 : 10.905228092977260 Change is -0.000094812577526
Root 6 : 12.557368602692820 Change is -0.000212055784127
Root 7 : 13.962523971757190 Change is -0.000439956609254
Root 8 : 14.416456837519950 Change is -0.000085283717273
Root 9 : 14.416456837521950 Change is -0.000085283717327
Root 10 : 15.694754975097520 Change is -0.000336027832345
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 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.011860548358360
Root 9 not converged, maximum delta is 0.011860548358368
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.397745298790090 Change is 0.000000000000006
Root 2 : 6.603697451093262 Change is -0.000000648371393
Root 3 : 9.044147683151845 Change is -0.000000113602498
Root 4 : 10.557981482448420 Change is 0.000000000000006
Root 5 : 10.905228085709100 Change is -0.000000007268158
Root 6 : 12.557362536196430 Change is -0.000006066496390
Root 7 : 13.962519910059820 Change is -0.000004061697373
Root 8 : 14.416456761091370 Change is -0.000000076428576
Root 9 : 14.416456761093390 Change is -0.000000076428552
Root 10 : 15.694754647763810 Change is -0.000000327333707
Iteration 4 Dimension 27 NMult 25 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 : -3.397745298790099 Change is -0.000000000000009
Root 2 : 6.603697451093195 Change is -0.000000000000066
Root 3 : 9.044147683151850 Change is 0.000000000000006
Root 4 : 10.557981482448400 Change is -0.000000000000024
Root 5 : 10.905228085709140 Change is 0.000000000000036
Root 6 : 12.557362536196450 Change is 0.000000000000018
Root 7 : 13.962519910059790 Change is -0.000000000000030
Root 8 : 14.416456760941800 Change is -0.000000000149573
Root 9 : 14.416456760943850 Change is -0.000000000149543
Root 10 : 15.694754647763770 Change is -0.000000000000042
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 X2-Y2-1=-7.77D-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 4.7664 22.7188 3.6756
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 0.9845 0.9693 0.2982
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0804 0.0065 0.0178
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 0.1974 0.0390 0.0563
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.5625 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 -0.6922 -0.6922 0.2318 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3805 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.2056 0.2056 4.1951 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.3835 0.3835 0.2556
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 0.1944 -0.1944 -0.1296
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.3977 eV -364.90 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70293
1B -> 2B 0.70293
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00207864733
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 6.6037 eV 187.75 nm f=3.6756 <S**2>=0.000
1A -> 2A 0.66547
1A -> 4A -0.23220
1B -> 2B 0.66547
1B -> 4B -0.23220
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.0441 eV 137.09 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70542
1B -> 3B 0.70542
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5580 eV 117.43 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70194
1B -> 4B -0.70194
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.9052 eV 113.69 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70658
1B -> 3B 0.70658
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5574 eV 98.73 nm f=0.2982 <S**2>=0.000
1A -> 2A 0.22752
1A -> 4A 0.66669
1B -> 2B 0.22752
1B -> 4B 0.66669
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 13.9625 eV 88.80 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70620
1B -> 5B -0.70620
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4165 eV 86.00 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.37032
1A -> 7A 0.60194
1B -> 6B -0.48720
1B -> 7B -0.51196
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4165 eV 86.00 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.60194
1A -> 7A -0.37032
1B -> 6B -0.51196
1B -> 7B 0.48720
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.6948 eV 79.00 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70666
1B -> 5B 0.70666
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 65 7.086473
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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 3.750000( 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
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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 0.1411139223 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.79D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:06:04 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8159991.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.876037553793983
DIIS: error= 8.72D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.876037553793983 IErMin= 1 ErrMin= 8.72D-05
ErrMax= 8.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-07 BMatP= 5.92D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.224 Goal= None Shift= 0.000
Gap= 1.224 Goal= None Shift= 0.000
RMSDP=1.28D-05 MaxDP=3.05D-04 OVMax= 4.81D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.876037856189385 Delta-E= -0.000000302395 Rises=F Damp=F
DIIS: error= 5.53D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.876037856189385 IErMin= 2 ErrMin= 5.53D-06
ErrMax= 5.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.90D-09 BMatP= 5.92D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.363D-01 0.104D+01
Coeff: -0.363D-01 0.104D+01
Gap= 0.081 Goal= None Shift= 0.000
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=1.37D-06 MaxDP=2.76D-05 DE=-3.02D-07 OVMax= 3.24D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.876041262297579 Delta-E= -0.000003406108 Rises=F Damp=F
DIIS: error= 6.33D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.876041262297579 IErMin= 1 ErrMin= 6.33D-05
ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-07 BMatP= 1.95D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.081 Goal= None Shift= 0.000
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=1.37D-06 MaxDP=2.76D-05 DE=-3.41D-06 OVMax= 4.85D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.876041280287313 Delta-E= -0.000000017990 Rises=F Damp=F
DIIS: error= 2.10D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.876041280287313 IErMin= 2 ErrMin= 2.10D-06
ErrMax= 2.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-10 BMatP= 1.95D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.256D-01 0.103D+01
Coeff: -0.256D-01 0.103D+01
Gap= 0.081 Goal= None Shift= 0.000
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=3.19D-07 MaxDP=4.35D-06 DE=-1.80D-08 OVMax= 2.07D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.876041280311649 Delta-E= -0.000000000024 Rises=F Damp=F
DIIS: error= 6.78D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.876041280311649 IErMin= 3 ErrMin= 6.78D-08
ErrMax= 6.78D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-13 BMatP= 1.82D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.935D-03-0.456D-01 0.104D+01
Coeff: 0.935D-03-0.456D-01 0.104D+01
Gap= 0.081 Goal= None Shift= 0.000
Gap= 0.081 Goal= None Shift= 0.000
RMSDP=6.02D-09 MaxDP=8.50D-08 DE=-2.43D-11 OVMax= 6.76D-08
SCF Done: E(UBHandHLYP) = -0.876041280312 A.U. after 5 cycles
NFock= 5 Conv=0.60D-08 -V/T= 2.1264
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.777499267655D-01 PE=-2.056941878131D+00 EE= 2.620367487637D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:06:06 2021, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12342288D+02
**** Warning!!: The smallest alpha delta epsilon is 0.81399480D-01
**** Warning!!: The largest beta MO coefficient is 0.12342288D+02
**** Warning!!: The smallest beta delta epsilon is 0.81399480D-01
Leave Link 801 at Wed Jan 20 17:06:06 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -3.428799484433302
Root 2 : 6.609138019590168
Root 3 : 9.022751596183198
Root 4 : 10.552517188235770
Root 5 : 10.874020399144250
Root 6 : 12.571227742900280
Root 7 : 14.018171356135440
Root 8 : 14.416332203122280
Root 9 : 14.416332203123020
Root 10 : 15.748235916448910
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 has converged.
Root 5 has converged.
Root 6 not converged, maximum delta is 0.001108067927515
Root 7 not converged, maximum delta is 0.001623777648042
Root 8 not converged, maximum delta is 0.007855642061744
Root 9 not converged, maximum delta is 0.007855642061746
Root 10 not converged, maximum delta is 0.001624943170005
Excitation Energies [eV] at current iteration:
Root 1 : -3.428848144275504 Change is -0.000048659842202
Root 2 : 6.608987893630071 Change is -0.000150125960097
Root 3 : 9.022694615679908 Change is -0.000056980503289
Root 4 : 10.552434401991490 Change is -0.000082786244280
Root 5 : 10.873928430966610 Change is -0.000091968177637
Root 6 : 12.571056115446020 Change is -0.000171627454261
Root 7 : 14.017799937249690 Change is -0.000371418885753
Root 8 : 14.416243082851260 Change is -0.000089120271023
Root 9 : 14.416243082852060 Change is -0.000089120270969
Root 10 : 15.747961601436350 Change is -0.000274315012559
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 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.024135149578045
Root 9 not converged, maximum delta is 0.024135149578049
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.428848144275543 Change is -0.000000000000039
Root 2 : 6.608987122933286 Change is -0.000000770696785
Root 3 : 9.022694520207338 Change is -0.000000095472570
Root 4 : 10.552434401991530 Change is 0.000000000000042
Root 5 : 10.873928424040010 Change is -0.000000006926602
Root 6 : 12.571052783953530 Change is -0.000003331492491
Root 7 : 14.017797023512990 Change is -0.000002913736701
Root 8 : 14.416243020093210 Change is -0.000000062758051
Root 9 : 14.416243020094040 Change is -0.000000062758014
Root 10 : 15.747961324311530 Change is -0.000000277124820
Iteration 4 Dimension 27 NMult 25 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 : -3.428848144275555 Change is -0.000000000000012
Root 2 : 6.608987122933298 Change is 0.000000000000012
Root 3 : 9.022694520207313 Change is -0.000000000000024
Root 4 : 10.552434401991490 Change is -0.000000000000042
Root 5 : 10.873928424039920 Change is -0.000000000000085
Root 6 : 12.571052783953510 Change is -0.000000000000018
Root 7 : 14.017797023513020 Change is 0.000000000000036
Root 8 : 14.416243019910570 Change is -0.000000000182642
Root 9 : 14.416243019911310 Change is -0.000000000182732
Root 10 : 15.747961324311450 Change is -0.000000000000079
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 3 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 4.8211 23.2430 3.7634
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 1.0219 1.0443 0.3216
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0763 0.0058 0.0160
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 0.1960 0.0384 0.0555
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.5404 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 -0.6925 -0.6925 0.2140 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3892 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.1981 0.1981 4.2628 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.3676 0.3676 0.2451
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 0.2003 -0.2003 -0.1336
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.4288 eV -361.59 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70294
1B -> 2B 0.70294
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00204913650
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 6.6090 eV 187.60 nm f=3.7634 <S**2>=0.000
1A -> 2A 0.66469
1A -> 4A -0.23426
1B -> 2B 0.66469
1B -> 4B -0.23426
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.0227 eV 137.41 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70550
1B -> 3B 0.70550
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5524 eV 117.49 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70197
1B -> 4B -0.70197
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.8739 eV 114.02 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70662
1B -> 3B 0.70662
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5711 eV 98.63 nm f=0.3216 <S**2>=0.000
1A -> 2A 0.22939
1A -> 4A 0.66591
1B -> 2B 0.22939
1B -> 4B 0.66591
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.0178 eV 88.45 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70627
1B -> 5B -0.70627
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4162 eV 86.00 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.37896
1A -> 7A 0.59654
1B -> 6B -0.59653
1B -> 7B 0.37897
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4162 eV 86.00 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.59654
1A -> 7A 0.37896
1B -> 6B -0.37897
1B -> 7B -0.59653
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7480 eV 78.73 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70670
1B -> 5B 0.70670
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:06:09 2021, MaxMem= 33554432 cpu: 2.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 66 7.180959
Leave Link 108 at Wed Jan 20 17:06:09 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 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 17:06:09 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 0.1392571602 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:06:09 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= 1.79D-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 17:06:09 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:06:09 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 17:06:09 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:06:10 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 R1 and R2 ints in memory in canonical form, NReq=8159991.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.874918032193419
DIIS: error= 8.08D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.874918032193419 IErMin= 1 ErrMin= 8.08D-05
ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-07 BMatP= 5.80D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.223 Goal= None Shift= 0.000
Gap= 1.223 Goal= None Shift= 0.000
RMSDP=1.22D-05 MaxDP=2.86D-04 OVMax= 4.55D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.874918306824344 Delta-E= -0.000000274631 Rises=F Damp=F
DIIS: error= 5.39D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.874918306824344 IErMin= 2 ErrMin= 5.39D-06
ErrMax= 5.39D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-09 BMatP= 5.80D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.373D-01 0.104D+01
Coeff: -0.373D-01 0.104D+01
Gap= 0.080 Goal= None Shift= 0.000
Gap= 0.080 Goal= None Shift= 0.000
DSYEVD-2 returned Info= 141 IAlg= 4 N= 70 NDim= 70 NE2= 390531 trying DSYEV.
RMSDP=1.34D-06 MaxDP=2.61D-05 DE=-2.75D-07 OVMax= 3.17D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.874920985175173 Delta-E= -0.000002678351 Rises=F Damp=F
DIIS: error= 6.97D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.874920985175173 IErMin= 1 ErrMin= 6.97D-05
ErrMax= 6.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-07 BMatP= 2.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.080 Goal= None Shift= 0.000
Gap= 0.080 Goal= None Shift= 0.000
RMSDP=1.34D-06 MaxDP=2.61D-05 DE=-2.68D-06 OVMax= 4.55D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.874921003555640 Delta-E= -0.000000018380 Rises=F Damp=F
DIIS: error= 2.19D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.874921003555640 IErMin= 2 ErrMin= 2.19D-06
ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-10 BMatP= 2.29D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.238D-01 0.102D+01
Coeff: -0.238D-01 0.102D+01
Gap= 0.080 Goal= None Shift= 0.000
Gap= 0.080 Goal= None Shift= 0.000
RMSDP=2.61D-07 MaxDP=3.73D-06 DE=-1.84D-08 OVMax= 2.44D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.874921003575654 Delta-E= -0.000000000020 Rises=F Damp=F
DIIS: error= 3.69D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.874921003575654 IErMin= 3 ErrMin= 3.69D-07
ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-12 BMatP= 1.88D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.311D-03 0.448D-02 0.996D+00
Coeff: -0.311D-03 0.448D-02 0.996D+00
Gap= 0.080 Goal= None Shift= 0.000
Gap= 0.080 Goal= None Shift= 0.000
RMSDP=7.38D-08 MaxDP=1.76D-06 DE=-2.00D-11 OVMax= 9.23D-06
Cycle 6 Pass 1 IDiag 1:
E=-0.874921003509097 Delta-E= 0.000000000067 Rises=F Damp=F
DIIS: error= 2.14D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin=-0.874921003575654 IErMin= 3 ErrMin= 3.69D-07
ErrMax= 2.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-11 BMatP= 2.70D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.758D-03-0.405D-01 0.886D+00 0.154D+00
Coeff: 0.758D-03-0.405D-01 0.886D+00 0.154D+00
Gap= 0.080 Goal= None Shift= 0.000
Gap= 0.080 Goal= None Shift= 0.000
RMSDP=6.30D-08 MaxDP=1.48D-06 DE= 6.66D-11 OVMax= 7.87D-06
Cycle 7 Pass 1 IDiag 1:
E=-0.874921003577715 Delta-E= -0.000000000069 Rises=F Damp=F
DIIS: error= 1.30D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.874921003577715 IErMin= 5 ErrMin= 1.30D-09
ErrMax= 1.30D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.06D-17 BMatP= 2.70D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.479D-04 0.260D-02-0.608D-01-0.992D-02 0.107D+01
Coeff: -0.479D-04 0.260D-02-0.608D-01-0.992D-02 0.107D+01
Gap= 0.080 Goal= None Shift= 0.000
Gap= 0.080 Goal= None Shift= 0.000
RMSDP=2.31D-10 MaxDP=5.43D-09 DE=-6.86D-11 OVMax= 6.15D-09
SCF Done: E(UBHandHLYP) = -0.874921003578 A.U. after 7 cycles
NFock= 7 Conv=0.23D-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= 7.794277245973D-01 PE=-2.054189037044D+00 EE= 2.605831487141D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:06:11 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12340666D+02
**** Warning!!: The smallest alpha delta epsilon is 0.79811258D-01
**** Warning!!: The largest beta MO coefficient is 0.12340666D+02
**** Warning!!: The smallest beta delta epsilon is 0.79811258D-01
Leave Link 801 at Wed Jan 20 17:06:11 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 9
New state 9 was old state 8
Excitation Energies [eV] at current iteration:
Root 1 : -3.458558534278061
Root 2 : 6.614644543250740
Root 3 : 9.004214158108502
Root 4 : 10.547529747361690
Root 5 : 10.845749916342580
Root 6 : 12.586466209072900
Root 7 : 14.066981414247080
Root 8 : 14.415203319305890
Root 9 : 14.415203319307980
Root 10 : 15.794740501762160
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 has converged.
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001313004530000
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001327265601325
Excitation Energies [eV] at current iteration:
Root 1 : -3.458586845420264 Change is -0.000028311142203
Root 2 : 6.614491514284282 Change is -0.000153028966457
Root 3 : 9.004149381175287 Change is -0.000064776933214
Root 4 : 10.547441309165940 Change is -0.000088438195746
Root 5 : 10.845660116965700 Change is -0.000089799376885
Root 6 : 12.586323894551810 Change is -0.000142314521090
Root 7 : 14.066670631615670 Change is -0.000310782631414
Root 8 : 14.415123289494320 Change is -0.000080029811566
Root 9 : 14.415123289496430 Change is -0.000080029811548
Root 10 : 15.794520479544150 Change is -0.000220022218013
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 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 0.002545449565868
Root 9 not converged, maximum delta is 0.002545449565868
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.458586845420240 Change is 0.000000000000024
Root 2 : 6.614491514284282 Change is 0.000000000000000
Root 3 : 9.004149314826483 Change is -0.000000066348804
Root 4 : 10.547441309165940 Change is 0.000000000000000
Root 5 : 10.845660110539830 Change is -0.000000006425865
Root 6 : 12.586323894551800 Change is -0.000000000000012
Root 7 : 14.066668540081910 Change is -0.000002091533757
Root 8 : 14.415123289494340 Change is 0.000000000000012
Root 9 : 14.415123289496440 Change is 0.000000000000006
Root 10 : 15.794520257792200 Change is -0.000000221751951
Convergence on energies, max DE= 2.09D-06.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 4.8758 23.7734 3.8525
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 1.0622 1.1282 0.3479
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0723 0.0052 0.0143
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 0.1939 0.0376 0.0542
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.5191 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 -0.6931 -0.6931 0.1944 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3921 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 0.1906 0.1906 4.3299 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 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.3525 0.3525 0.2350
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 0.2059 -0.2059 -0.1373
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.4586 eV -358.48 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70295
1B -> 2B 0.70295
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00202173697
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 6.6145 eV 187.44 nm f=3.8525 <S**2>=0.000
1A -> 2A 0.66393
1A -> 4A -0.23635
1B -> 2B 0.66393
1B -> 4B -0.23635
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 9.0041 eV 137.70 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70556
1B -> 3B 0.70556
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5474 eV 117.55 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70199
1B -> 4B -0.70199
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.8457 eV 114.32 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70665
1B -> 3B 0.70665
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.5863 eV 98.51 nm f=0.3479 <S**2>=0.000
1A -> 2A 0.23137
1A -> 4A 0.66514
1B -> 2B 0.23137
1B -> 4B 0.66514
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.0667 eV 88.14 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70633
1B -> 5B -0.70633
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4151 eV 86.01 nm f=0.0000 <S**2>=2.000
1A -> 7A 0.70321
1B -> 7B -0.70321
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4151 eV 86.01 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.70321
1B -> 6B -0.70321
Excited state symmetry could not be determined.
Excited State 10: 1.000-?Sym 15.7945 eV 78.50 nm f=0.0000 <S**2>=0.000
1A -> 5A 0.70673
1B -> 5B 0.70673
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:06:13 2021, MaxMem= 33554432 cpu: 2.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 67 7.275446
Leave Link 108 at Wed Jan 20 17:06:13 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 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 17:06:13 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 0.1374486256 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:06:13 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= 1.80D-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 17:06:14 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:06:14 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 17:06:14 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:06:14 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 R1 and R2 ints in memory in canonical form, NReq=8159991.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.873848509080468
DIIS: error= 7.50D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.873848509080468 IErMin= 1 ErrMin= 7.50D-05
ErrMax= 7.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-07 BMatP= 5.55D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.223 Goal= None Shift= 0.000
Gap= 1.223 Goal= None Shift= 0.000
RMSDP=1.19D-05 MaxDP=2.69D-04 OVMax= 4.32D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.873848759285581 Delta-E= -0.000000250205 Rises=F Damp=F
DIIS: error= 5.66D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.873848759285581 IErMin= 2 ErrMin= 5.66D-06
ErrMax= 5.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-09 BMatP= 5.55D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.385D-01 0.104D+01
Coeff: -0.385D-01 0.104D+01
Gap= 0.078 Goal= None Shift= 0.000
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=1.32D-06 MaxDP=2.48D-05 DE=-2.50D-07 OVMax= 3.12D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.873850370637705 Delta-E= -0.000001611352 Rises=F Damp=F
DIIS: error= 7.66D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.873850370637705 IErMin= 1 ErrMin= 7.66D-05
ErrMax= 7.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.43D-07 BMatP= 2.43D-07
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=1.32D-06 MaxDP=2.48D-05 DE=-1.61D-06 OVMax= 4.12D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.873850387871995 Delta-E= -0.000000017234 Rises=F Damp=F
DIIS: error= 2.23D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.873850387871995 IErMin= 2 ErrMin= 2.23D-06
ErrMax= 2.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-10 BMatP= 2.43D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.230D-01 0.102D+01
Coeff: -0.230D-01 0.102D+01
Gap= 0.078 Goal= None Shift= 0.000
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=1.82D-07 MaxDP=2.63D-06 DE=-1.72D-08 OVMax= 1.92D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.873850387893798 Delta-E= -0.000000000022 Rises=F Damp=F
DIIS: error= 7.74D-08 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.873850387893798 IErMin= 3 ErrMin= 7.74D-08
ErrMax= 7.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-13 BMatP= 1.93D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.918D-03-0.522D-01 0.105D+01
Coeff: 0.918D-03-0.522D-01 0.105D+01
Gap= 0.078 Goal= None Shift= 0.000
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=3.78D-09 MaxDP=7.92D-08 DE=-2.18D-11 OVMax= 1.17D-07
SCF Done: E(UBHandHLYP) = -0.873850387894 A.U. after 5 cycles
NFock= 5 Conv=0.38D-08 -V/T= 2.1188
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.810585826862D-01 PE=-2.051534303398D+00 EE= 2.591767072100D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:06:15 2021, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12343203D+02
**** Warning!!: The smallest alpha delta epsilon is 0.78284985D-01
**** Warning!!: The largest beta MO coefficient is 0.12343203D+02
**** Warning!!: The smallest beta delta epsilon is 0.78284985D-01
Leave Link 801 at Wed Jan 20 17:06:15 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -3.486995938194425
Root 2 : 6.620343377631754
Root 3 : 8.988444567593083
Root 4 : 10.542842843993310
Root 5 : 10.820439500297860
Root 6 : 12.602998910229240
Root 7 : 14.109727908740300
Root 8 : 14.413292704505970
Root 9 : 14.413292704511730
Root 10 : 15.834937642928310
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 0.001021446955101
Root 3 has converged.
Root 4 not converged, maximum delta is 0.001848469717361
Root 5 has converged.
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001153478481715
Root 8 not converged, maximum delta is 0.001024890375822
Root 9 not converged, maximum delta is 0.001024890375894
Root 10 not converged, maximum delta is 0.001232906979194
Excitation Energies [eV] at current iteration:
Root 1 : -3.487025171460312 Change is -0.000029233265887
Root 2 : 6.620179491676784 Change is -0.000163885954969
Root 3 : 8.988371614023777 Change is -0.000072953569306
Root 4 : 10.542734817770980 Change is -0.000108026222325
Root 5 : 10.820351345616610 Change is -0.000088154681253
Root 6 : 12.602871063639300 Change is -0.000127846589937
Root 7 : 14.109469093170320 Change is -0.000258815569980
Root 8 : 14.413223344260790 Change is -0.000069360245179
Root 9 : 14.413223344266560 Change is -0.000069360245167
Root 10 : 15.834763614802810 Change is -0.000174028125497
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 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 0.001120657894384
Root 9 not converged, maximum delta is 0.001120657894433
No map to state 10
Excitation Energies [eV] at current iteration:
Root 1 : -3.487025171660201 Change is -0.000000000199889
Root 2 : 6.620178279635612 Change is -0.000001212041172
Root 3 : 8.988371579164635 Change is -0.000000034859141
Root 4 : 10.542726374749390 Change is -0.000008443021587
Root 5 : 10.820351340371600 Change is -0.000000005245007
Root 6 : 12.602870687753760 Change is -0.000000375885542
Root 7 : 14.109467602124460 Change is -0.000001491045860
Root 8 : 14.413223306848950 Change is -0.000000037411843
Root 9 : 14.413223306854710 Change is -0.000000037411849
Root 10 : 15.513302884671470
Iteration 4 Dimension 27 NMult 26 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 has converged.
Root 7 has converged.
Root 8 not converged, maximum delta is 0.001681359722663
Root 9 not converged, maximum delta is 0.001681359722663
Root 10 not converged, maximum delta is 0.038697706778483
Excitation Energies [eV] at current iteration:
Root 1 : -3.487025171802599 Change is -0.000000000142398
Root 2 : 6.620178279635557 Change is -0.000000000000054
Root 3 : 8.988371579164610 Change is -0.000000000000024
Root 4 : 10.542726335409090 Change is -0.000000039340301
Root 5 : 10.820351340371650 Change is 0.000000000000048
Root 6 : 12.602870687753770 Change is 0.000000000000012
Root 7 : 14.109467602124420 Change is -0.000000000000036
Root 8 : 14.413223306848930 Change is -0.000000000000024
Root 9 : 14.413223306854720 Change is 0.000000000000012
Root 10 : 15.321184565432650 Change is -0.192118319238818
Iteration 5 Dimension 28 NMult 27 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 has converged.
Root 7 has converged.
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001350969745833
Excitation Energies [eV] at current iteration:
Root 1 : -3.487025171825484 Change is -0.000000000022885
Root 2 : 6.620178279635564 Change is 0.000000000000006
Root 3 : 8.988371579164580 Change is -0.000000000000030
Root 4 : 10.542726332187990 Change is -0.000000003221102
Root 5 : 10.820351340371590 Change is -0.000000000000054
Root 6 : 12.602870687753780 Change is 0.000000000000006
Root 7 : 14.109467602124370 Change is -0.000000000000054
Root 8 : 14.413223306848890 Change is -0.000000000000036
Root 9 : 14.413223306854660 Change is -0.000000000000060
Root 10 : 15.321069270635940 Change is -0.000115294796717
Iteration 6 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 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 : -3.487025171836855 Change is -0.000000000011371
Root 2 : 6.620178279635648 Change is 0.000000000000085
Root 3 : 8.988371579164617 Change is 0.000000000000036
Root 4 : 10.542726330749010 Change is -0.000000001438978
Root 5 : 10.820351340371620 Change is 0.000000000000024
Root 6 : 12.602870687753780 Change is 0.000000000000000
Root 7 : 14.109467602124450 Change is 0.000000000000085
Root 8 : 14.413223306848960 Change is 0.000000000000066
Root 9 : 14.413223306854730 Change is 0.000000000000066
Root 10 : 15.321067493987330 Change is -0.000001776648607
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.9293 24.2983 3.9410
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 1.1033 1.2172 0.3758
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0681 0.0046 0.0127
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 0.1917 0.0367 0.0529
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.4957 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 -0.6940 -0.6940 0.1731 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3945 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
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 0.0000 0.0000 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 -0.3359 0.3359 0.2239
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 0.2115 -0.2115 -0.1410
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.4870 eV -355.56 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70295
1B -> 2B 0.70295
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00199621060
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 6.6202 eV 187.28 nm f=3.9410 <S**2>=0.000
1A -> 2A 0.66312
1A -> 4A -0.23850
1B -> 2B 0.66312
1B -> 4B -0.23850
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 8.9884 eV 137.94 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70562
1B -> 3B 0.70562
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5427 eV 117.60 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70203
1B -> 4B -0.70203
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.8204 eV 114.58 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70668
1B -> 3B 0.70668
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6029 eV 98.38 nm f=0.3758 <S**2>=0.000
1A -> 2A 0.23335
1A -> 4A 0.66431
1B -> 2B 0.23335
1B -> 4B 0.66431
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1095 eV 87.87 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70638
1B -> 5B -0.70638
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4132 eV 86.02 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.50918
1A -> 7A 0.49011
1B -> 6B -0.49010
1B -> 7B -0.50919
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4132 eV 86.02 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.49011
1A -> 7A -0.50918
1B -> 6B 0.50919
1B -> 7B -0.49010
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 15.3211 eV 80.92 nm f=0.0000 <S**2>=2.000
1A -> 10A 0.70639
1B -> 10B -0.70639
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:06:18 2021, MaxMem= 33554432 cpu: 2.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 68 7.369932
Leave Link 108 at Wed Jan 20 17:06:18 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 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 17:06:18 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 0.1356864637 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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 17:06:18 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= 1.80D-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 17:06:18 2021, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:06:18 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 17:06:19 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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 17:06:19 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 R1 and R2 ints in memory in canonical form, NReq=8159991.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.872826240150281
DIIS: error= 7.63D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.872826240150281 IErMin= 1 ErrMin= 7.63D-05
ErrMax= 7.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-07 BMatP= 5.04D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.222 Goal= None Shift= 0.000
Gap= 1.222 Goal= None Shift= 0.000
RMSDP=1.22D-05 MaxDP=2.53D-04 OVMax= 4.12D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.872826469293877 Delta-E= -0.000000229144 Rises=F Damp=F
DIIS: error= 5.88D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.872826469293877 IErMin= 2 ErrMin= 5.88D-06
ErrMax= 5.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-09 BMatP= 5.04D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.408D-01 0.104D+01
Coeff: -0.408D-01 0.104D+01
Gap= 0.077 Goal= None Shift= 0.000
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=1.33D-06 MaxDP=2.37D-05 DE=-2.29D-07 OVMax= 3.09D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.872826960016700 Delta-E= -0.000000490723 Rises=F Damp=F
DIIS: error= 7.76D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.872826960016700 IErMin= 1 ErrMin= 7.76D-05
ErrMax= 7.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-07 BMatP= 2.25D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.077 Goal= None Shift= 0.000
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=1.33D-06 MaxDP=2.37D-05 DE=-4.91D-07 OVMax= 3.72D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.872826974585783 Delta-E= -0.000000014569 Rises=F Damp=F
DIIS: error= 2.19D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.872826974585783 IErMin= 2 ErrMin= 2.19D-06
ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 2.25D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.236D-01 0.102D+01
Coeff: -0.236D-01 0.102D+01
Gap= 0.077 Goal= None Shift= 0.000
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=1.63D-07 MaxDP=3.97D-06 DE=-1.46D-08 OVMax= 1.69D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.872826974383741 Delta-E= 0.000000000202 Rises=F Damp=F
DIIS: error= 3.95D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.872826974585783 IErMin= 2 ErrMin= 2.19D-06
ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-10 BMatP= 2.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.172D-01 0.739D+00 0.278D+00
Coeff: -0.172D-01 0.739D+00 0.278D+00
Gap= 0.077 Goal= None Shift= 0.000
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=2.30D-07 MaxDP=5.46D-06 DE= 2.02D-10 OVMax= 2.87D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.872826974390625 Delta-E= -0.000000000007 Rises=F Damp=F
DIIS: error= 3.89D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.872826974585783 IErMin= 2 ErrMin= 2.19D-06
ErrMax= 3.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-10 BMatP= 2.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.873D-03-0.507D-01 0.517D+00 0.533D+00
Coeff: 0.873D-03-0.507D-01 0.517D+00 0.533D+00
Gap= 0.077 Goal= None Shift= 0.000
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=1.14D-07 MaxDP=2.78D-06 DE=-6.88D-12 OVMax= 1.42D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.872826974616974 Delta-E= -0.000000000226 Rises=F Damp=F
DIIS: error= 2.06D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.872826974616974 IErMin= 5 ErrMin= 2.06D-09
ErrMax= 2.06D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-16 BMatP= 2.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.565D-04 0.341D-02-0.399D-01-0.409D-01 0.108D+01
Coeff: -0.565D-04 0.341D-02-0.399D-01-0.409D-01 0.108D+01
Gap= 0.077 Goal= None Shift= 0.000
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=4.24D-10 MaxDP=8.83D-09 DE=-2.26D-10 OVMax= 7.18D-09
SCF Done: E(UBHandHLYP) = -0.872826974617 A.U. after 7 cycles
NFock= 7 Conv=0.42D-09 -V/T= 2.1152
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.826418862369D-01 PE=-2.048970619775D+00 EE= 2.578152951801D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:06:20 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12344994D+02
**** Warning!!: The smallest alpha delta epsilon is 0.76817652D-01
**** Warning!!: The largest beta MO coefficient is 0.12344994D+02
**** Warning!!: The smallest beta delta epsilon is 0.76817652D-01
Leave Link 801 at Wed Jan 20 17:06:20 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -3.514193892808246
Root 2 : 6.626183128235954
Root 3 : 8.975359450942365
Root 4 : 10.538074895847250
Root 5 : 10.798107894718740
Root 6 : 12.620474765055600
Root 7 : 14.146810059863150
Root 8 : 14.410728904998230
Root 9 : 14.410728905001110
Root 10 : 15.213394263812460
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 has converged.
Root 5 not converged, maximum delta is 0.002553180785867
Root 6 has converged.
Root 7 not converged, maximum delta is 0.001062631885117
Root 8 has converged.
Root 9 has converged.
Root 10 not converged, maximum delta is 0.001280112692354
Excitation Energies [eV] at current iteration:
Root 1 : -3.514223608443401 Change is -0.000029715635154
Root 2 : 6.626027073838359 Change is -0.000156054397596
Root 3 : 8.975222392210149 Change is -0.000137058732217
Root 4 : 10.538027834219160 Change is -0.000047061628093
Root 5 : 10.797926340264830 Change is -0.000181554453907
Root 6 : 12.620354732458020 Change is -0.000120032597581
Root 7 : 14.146594427338370 Change is -0.000215632524776
Root 8 : 14.410660868310590 Change is -0.000068036687643
Root 9 : 14.410660868313450 Change is -0.000068036687655
Root 10 : 15.213140293442910 Change is -0.000253970369546
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 not converged, maximum delta is 0.002469132244633
Root 9 not converged, maximum delta is 0.002469132244633
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.514223608806174 Change is -0.000000000362773
Root 2 : 6.626027073838310 Change is -0.000000000000048
Root 3 : 8.975222360285052 Change is -0.000000031925096
Root 4 : 10.538027768972960 Change is -0.000000065246192
Root 5 : 10.797920663696370 Change is -0.000005676568459
Root 6 : 12.620354732458040 Change is 0.000000000000018
Root 7 : 14.146593547584200 Change is -0.000000879754173
Root 8 : 14.410660868310590 Change is 0.000000000000006
Root 9 : 14.410660868313450 Change is -0.000000000000006
Root 10 : 15.213139922704390 Change is -0.000000370738520
Convergence on energies, max DE= 5.68D-06.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 5 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 4.9832 24.8327 4.0312
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 1.1470 1.3156 0.4068
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0643 0.0041 0.0113
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 0.1888 0.0357 0.0512
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.4742 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 -0.6949 -0.6949 0.1503 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3916 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
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 0.0000 0.0000 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 -0.3206 0.3206 0.2138
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 0.2166 -0.2166 -0.1444
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.5142 eV -352.81 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70296
1B -> 2B 0.70296
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00197232154
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 6.6260 eV 187.12 nm f=4.0312 <S**2>=0.000
1A -> 2A 0.66233
1A -> 4A -0.24068
1B -> 2B 0.66233
1B -> 4B -0.24068
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 8.9752 eV 138.14 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70566
1B -> 3B 0.70566
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5380 eV 117.65 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70206
1B -> 4B -0.70206
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.7979 eV 114.82 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70670
1B -> 3B 0.70670
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6204 eV 98.24 nm f=0.4068 <S**2>=0.000
1A -> 2A 0.23542
1A -> 4A 0.66348
1B -> 2B 0.23542
1B -> 4B 0.66348
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1466 eV 87.64 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70643
1B -> 5B -0.70643
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4107 eV 86.04 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.41050
1A -> 7A 0.57529
1B -> 6B -0.37457
1B -> 7B -0.59930
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4107 eV 86.04 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.57529
1A -> 7A -0.41050
1B -> 6B -0.59930
1B -> 7B 0.37457
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 15.2131 eV 81.50 nm f=0.0000 <S**2>=2.000
1A -> 10A 0.70643
1B -> 10B -0.70643
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:06:22 2021, MaxMem= 33554432 cpu: 2.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 69 7.464418
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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 3.950000( 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
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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 0.1339689136 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.80D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8159936.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.871848642415969
DIIS: error= 7.49D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.871848642415969 IErMin= 1 ErrMin= 7.49D-05
ErrMax= 7.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-07 BMatP= 4.34D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.222 Goal= None Shift= 0.000
Gap= 1.222 Goal= None Shift= 0.000
RMSDP=1.33D-05 MaxDP=2.39D-04 OVMax= 3.95D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.871848854440912 Delta-E= -0.000000212025 Rises=F Damp=F
DIIS: error= 6.05D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.871848854440912 IErMin= 2 ErrMin= 6.05D-06
ErrMax= 6.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-09 BMatP= 4.34D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.449D-01 0.104D+01
Coeff: -0.449D-01 0.104D+01
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=1.37D-06 MaxDP=2.24D-05 DE=-2.12D-07 OVMax= 3.07D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.871848411200392 Delta-E= 0.000000443241 Rises=F Damp=F
DIIS: error= 7.15D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.871848411200392 IErMin= 1 ErrMin= 7.15D-05
ErrMax= 7.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-07 BMatP= 1.80D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=1.37D-06 MaxDP=2.24D-05 DE= 4.43D-07 OVMax= 3.67D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.871848422894963 Delta-E= -0.000000011695 Rises=F Damp=F
DIIS: error= 2.03D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.871848422894963 IErMin= 2 ErrMin= 2.03D-06
ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-10 BMatP= 1.80D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.262D-01 0.103D+01
Coeff: -0.262D-01 0.103D+01
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=8.73D-08 MaxDP=1.27D-06 DE=-1.17D-08 OVMax= 3.01D-06
Cycle 5 Pass 1 IDiag 1:
E=-0.871848422927928 Delta-E= -0.000000000033 Rises=F Damp=F
DIIS: error= 1.02D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.871848422927928 IErMin= 3 ErrMin= 1.02D-07
ErrMax= 1.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-13 BMatP= 2.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-02-0.636D-01 0.106D+01
Coeff: 0.113D-02-0.636D-01 0.106D+01
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=1.15D-08 MaxDP=1.68D-07 DE=-3.30D-11 OVMax= 2.18D-07
Cycle 6 Pass 1 IDiag 1:
E=-0.871848422928037 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 2.39D-09 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.871848422928037 IErMin= 4 ErrMin= 2.39D-09
ErrMax= 2.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-16 BMatP= 3.98D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.631D-04 0.385D-02-0.751D-01 0.107D+01
Coeff: -0.631D-04 0.385D-02-0.751D-01 0.107D+01
Gap= 0.075 Goal= None Shift= 0.000
Gap= 0.075 Goal= None Shift= 0.000
RMSDP=4.84D-10 MaxDP=1.07D-08 DE=-1.09D-13 OVMax= 1.19D-08
SCF Done: E(UBHandHLYP) = -0.871848422928 A.U. after 6 cycles
NFock= 6 Conv=0.48D-09 -V/T= 2.1118
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.841771736697D-01 PE=-2.046491286476D+00 EE= 2.564967763114D-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)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12346084D+02
**** Warning!!: The smallest alpha delta epsilon is 0.75406425D-01
**** Warning!!: The largest beta MO coefficient is 0.12346084D+02
**** Warning!!: The smallest beta delta epsilon is 0.75406425D-01
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l914.exe)
UHF ground state
MDV= 33554432 DFT=T DoStab=F Mixed=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -3.540184672248843
Root 2 : 6.632174253477283
Root 3 : 8.964706483220191
Root 4 : 10.533110245833570
Root 5 : 10.778479206457440
Root 6 : 12.638533237880980
Root 7 : 14.178672684411700
Root 8 : 14.407617517579320
Root 9 : 14.407617517581180
Root 10 : 15.114276032758720
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 0.001181614084703
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.002749688361859
Root 6 not converged, maximum delta is 0.001118937061959
Root 7 has converged.
Root 8 not converged, maximum delta is 0.007979236738232
Root 9 not converged, maximum delta is 0.007979236738220
Root 10 not converged, maximum delta is 0.001199989376347
Excitation Energies [eV] at current iteration:
Root 1 : -3.540242712639751 Change is -0.000058040390908
Root 2 : 6.632009859062744 Change is -0.000164394414540
Root 3 : 8.964566518977001 Change is -0.000139964243189
Root 4 : 10.533068075611280 Change is -0.000042170222290
Root 5 : 10.778287982611370 Change is -0.000191223846075
Root 6 : 12.638406353533990 Change is -0.000126884346987
Root 7 : 14.178491210824780 Change is -0.000181473586926
Root 8 : 14.407544531952590 Change is -0.000072985626731
Root 9 : 14.407544531954460 Change is -0.000072985626713
Root 10 : 15.114042555821330 Change is -0.000233476937392
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 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 0.001219850710031
Root 9 not converged, maximum delta is 0.001219850710043
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.540242716377275 Change is -0.000000003737523
Root 2 : 6.632009237000536 Change is -0.000000622062208
Root 3 : 8.964566518977009 Change is 0.000000000000006
Root 4 : 10.533067995442820 Change is -0.000000080168468
Root 5 : 10.778282045569320 Change is -0.000005937042051
Root 6 : 12.638404419257600 Change is -0.000001934276392
Root 7 : 14.178491210824690 Change is -0.000000000000085
Root 8 : 14.407544484573910 Change is -0.000000047378681
Root 9 : 14.407544484575780 Change is -0.000000047378681
Root 10 : 15.114042184847900 Change is -0.000000370973426
Convergence on energies, max DE= 5.94D-06.
Convergence achieved on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 3 X2= 1.000 Y2= 0.000 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= 4 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 6 X2= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 5.0361 25.3623 4.1209
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 1.1939 1.4255 0.4414
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0604 0.0037 0.0100
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 0.1852 0.0343 0.0492
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.4511 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 -0.6961 -0.6961 0.1264 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3821 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
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 0.0000 0.0000 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 -0.3043 0.3043 0.2029
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 0.2211 -0.2211 -0.1474
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.5402 eV -350.21 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70296
1B -> 2B 0.70296
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00194995450
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 6.6320 eV 186.95 nm f=4.1209 <S**2>=0.000
1A -> 2A 0.66149
1A -> 4A -0.24293
1B -> 2B 0.66149
1B -> 4B -0.24293
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 8.9646 eV 138.30 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70569
1B -> 3B 0.70569
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5331 eV 117.71 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70208
1B -> 4B -0.70208
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.7783 eV 115.03 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70673
1B -> 3B 0.70673
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6384 eV 98.10 nm f=0.4414 <S**2>=0.000
1A -> 2A 0.23761
1A -> 4A 0.66265
1B -> 2B 0.23761
1B -> 4B 0.66265
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.1785 eV 87.45 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70646
1B -> 5B -0.70646
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4075 eV 86.06 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.62852
1A -> 7A 0.32316
1B -> 6B -0.38846
1B -> 7B -0.59040
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4075 eV 86.06 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.32316
1A -> 7A -0.62852
1B -> 6B -0.59040
1B -> 7B 0.38846
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 15.1140 eV 82.03 nm f=0.0000 <S**2>=2.000
1A -> 10A 0.70647
1B -> 10B -0.70647
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:06:27 2021, MaxMem= 33554432 cpu: 2.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Variable Step Value
-------- ---- -----------
1 70 7.558905
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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 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
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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 0.1322943021 Hartrees.
IExCor= 402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX= 0.500000
ScaDFX= 0.500000 0.500000 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= 1.80D-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.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l308.exe)
Leave Link 308 at Wed Jan 20 17:06:27 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 17:06:27 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
Initial guess from the checkpoint file: "./Gau-44186.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
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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 R1 and R2 ints in memory in canonical form, NReq=8159882.
IVT= 34094 IEndB= 34094 NGot= 33554432 MDV= 27342629
LenX= 27342629 LenY= 27337288
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=-0.870913320782310
DIIS: error= 7.11D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.870913320782310 IErMin= 1 ErrMin= 7.11D-05
ErrMax= 7.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-07 BMatP= 3.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 1.222 Goal= None Shift= 0.000
Gap= 1.222 Goal= None Shift= 0.000
RMSDP=1.53D-05 MaxDP=2.25D-04 OVMax= 3.82D-04
Cycle 2 Pass 0 IDiag 1:
E=-0.870913519808460 Delta-E= -0.000000199026 Rises=F Damp=F
DIIS: error= 6.16D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.870913519808460 IErMin= 2 ErrMin= 6.16D-06
ErrMax= 6.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-09 BMatP= 3.65D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.506D-01 0.105D+01
Coeff: -0.506D-01 0.105D+01
Gap= 0.074 Goal= None Shift= 0.000
Gap= 0.074 Goal= None Shift= 0.000
RMSDP=1.42D-06 MaxDP=2.12D-05 DE=-1.99D-07 OVMax= 3.06D-05
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 3 Pass 1 IDiag 1:
E=-0.870912493897288 Delta-E= 0.000001025911 Rises=F Damp=F
DIIS: error= 5.95D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.870912493897288 IErMin= 1 ErrMin= 5.95D-05
ErrMax= 5.95D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 1.30D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.074 Goal= None Shift= 0.000
Gap= 0.074 Goal= None Shift= 0.000
RMSDP=1.42D-06 MaxDP=2.12D-05 DE= 1.03D-06 OVMax= 4.12D-05
Cycle 4 Pass 1 IDiag 1:
E=-0.870912503945754 Delta-E= -0.000000010048 Rises=F Damp=F
DIIS: error= 1.78D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.870912503945754 IErMin= 2 ErrMin= 1.78D-06
ErrMax= 1.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.30D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.314D-01 0.103D+01
Coeff: -0.314D-01 0.103D+01
Gap= 0.074 Goal= None Shift= 0.000
Gap= 0.074 Goal= None Shift= 0.000
RMSDP=2.25D-07 MaxDP=4.75D-06 DE=-1.00D-08 OVMax= 1.68D-05
Cycle 5 Pass 1 IDiag 1:
E=-0.870912503766110 Delta-E= 0.000000000180 Rises=F Damp=F
DIIS: error= 3.92D-06 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin=-0.870912503945754 IErMin= 2 ErrMin= 1.78D-06
ErrMax= 3.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-10 BMatP= 2.21D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.224D-01 0.723D+00 0.299D+00
Coeff: -0.224D-01 0.723D+00 0.299D+00
Gap= 0.074 Goal= None Shift= 0.000
Gap= 0.074 Goal= None Shift= 0.000
RMSDP=2.55D-07 MaxDP=6.10D-06 DE= 1.80D-10 OVMax= 3.18D-05
Cycle 6 Pass 1 IDiag 1:
E=-0.870912503648290 Delta-E= 0.000000000118 Rises=F Damp=F
DIIS: error= 4.83D-06 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 2 EnMin=-0.870912503945754 IErMin= 2 ErrMin= 1.78D-06
ErrMax= 4.83D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-10 BMatP= 2.21D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.111D-02-0.559D-01 0.578D+00 0.476D+00
Coeff: 0.111D-02-0.559D-01 0.578D+00 0.476D+00
Gap= 0.074 Goal= None Shift= 0.000
Gap= 0.074 Goal= None Shift= 0.000
RMSDP=1.41D-07 MaxDP=3.45D-06 DE= 1.18D-10 OVMax= 1.75D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.870912503993981 Delta-E= -0.000000000346 Rises=F Damp=F
DIIS: error= 1.92D-09 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.870912503993981 IErMin= 5 ErrMin= 1.92D-09
ErrMax= 1.92D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-16 BMatP= 2.21D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.505D-04 0.297D-02-0.371D-01-0.303D-01 0.106D+01
Coeff: -0.505D-04 0.297D-02-0.371D-01-0.303D-01 0.106D+01
Gap= 0.074 Goal= None Shift= 0.000
Gap= 0.074 Goal= None Shift= 0.000
RMSDP=3.74D-10 MaxDP=7.71D-09 DE=-3.46D-10 OVMax= 7.39D-09
SCF Done: E(UBHandHLYP) = -0.870912503994 A.U. after 7 cycles
NFock= 7 Conv=0.37D-09 -V/T= 2.1085
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 7.856641285230D-01 PE=-2.044090090123D+00 EE= 2.552191554584D-01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Jan 20 17:06:29 2021, MaxMem= 33554432 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000
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 0.12346533D+02
**** Warning!!: The smallest alpha delta epsilon is 0.74048633D-01
**** Warning!!: The largest beta MO coefficient is 0.12346533D+02
**** Warning!!: The smallest beta delta epsilon is 0.74048633D-01
Leave Link 801 at Wed Jan 20 17:06:29 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=T DoRPA=F DoScal=F NonHer=F
Keep R1, R2, and R3 ints in memory in canonical form, NReq=11207707.
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 : -3.565092943264934
Root 2 : 6.638238410497040
Root 3 : 8.956382522466827
Root 4 : 10.527622923848710
Root 5 : 10.761553249447270
Root 6 : 12.656780463927130
Root 7 : 14.205789278388930
Root 8 : 14.404055737457060
Root 9 : 14.404055737460710
Root 10 : 15.023576122465030
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 0.001092593333807
Root 3 has converged.
Root 4 has converged.
Root 5 not converged, maximum delta is 0.002901142671812
Root 6 not converged, maximum delta is 0.001568107528617
Root 7 has converged.
Root 8 not converged, maximum delta is 0.004036942816990
Root 9 not converged, maximum delta is 0.004036942817010
Root 10 not converged, maximum delta is 0.001120768867483
Excitation Energies [eV] at current iteration:
Root 1 : -3.565149060584764 Change is -0.000056117319830
Root 2 : 6.638082908047440 Change is -0.000155502449600
Root 3 : 8.956273137746081 Change is -0.000109384720747
Root 4 : 10.527584984426420 Change is -0.000037939422290
Root 5 : 10.761352046409710 Change is -0.000201203037560
Root 6 : 12.656643683688960 Change is -0.000136780238163
Root 7 : 14.205625682153790 Change is -0.000163596235143
Root 8 : 14.403973103718530 Change is -0.000082633738527
Root 9 : 14.403973103722190 Change is -0.000082633738521
Root 10 : 15.023359519568590 Change is -0.000216602896441
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 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 0.009931168828992
Root 9 not converged, maximum delta is 0.009931168828989
Root 10 has converged.
Excitation Energies [eV] at current iteration:
Root 1 : -3.565149063410106 Change is -0.000000002825341
Root 2 : 6.638082522210673 Change is -0.000000385836767
Root 3 : 8.956273137746015 Change is -0.000000000000066
Root 4 : 10.527584907097050 Change is -0.000000077329375
Root 5 : 10.761345915981150 Change is -0.000006130428555
Root 6 : 12.656640223890130 Change is -0.000003459798829
Root 7 : 14.205625682153800 Change is 0.000000000000012
Root 8 : 14.403973035367010 Change is -0.000000068351520
Root 9 : 14.403973035370560 Change is -0.000000068351629
Root 10 : 15.023359043447350 Change is -0.000000476121241
Convergence on energies, max DE= 6.13D-06.
Convergence on expansion vectors.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
ExtSpn: IState= 1 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 7 X2= 1.000 Y2= 0.000 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= 1.000 Y2= 0.000 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= 9 X2= 1.000 Y2= 0.000 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= 10 X2= 1.000 Y2= 0.000 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 5.0889 25.8974 4.2117
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 1.2430 1.5449 0.4791
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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 0.0000 0.0000 0.0000
2 0.0000 0.0000 -0.0567 0.0032 0.0088
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 0.1811 0.0328 0.0470
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
8 0.0000 0.0000 0.0000
9 0.0000 0.0000 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 -0.4288 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 -0.6975 -0.6975 0.1014 0.0000 0.0000 0.0000
6 0.0000 0.0000 1.3689 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
9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10 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
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 0.0000 0.0000 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 -0.2887 0.2887 0.1925
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 0.2251 -0.2251 -0.1501
7 0.0000 0.0000 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.0000 0.0000 0.0000 0.0000
10 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: 3.000-?Sym -3.5651 eV -347.77 nm f=-0.0000 <S**2>=2.000
1A -> 2A -0.70296
1B -> 2B 0.70296
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -1.00192932702
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 6.6381 eV 186.78 nm f=4.2117 <S**2>=0.000
1A -> 2A 0.66066
1A -> 4A -0.24521
1B -> 2B 0.66066
1B -> 4B -0.24521
Excited state symmetry could not be determined.
Excited State 3: 3.000-?Sym 8.9563 eV 138.43 nm f=0.0000 <S**2>=2.000
1A -> 3A -0.70572
1B -> 3B 0.70572
Excited state symmetry could not be determined.
Excited State 4: 3.000-?Sym 10.5276 eV 117.77 nm f=0.0000 <S**2>=2.000
1A -> 4A 0.70209
1B -> 4B -0.70209
Excited state symmetry could not be determined.
Excited State 5: 1.000-?Sym 10.7613 eV 115.21 nm f=0.0000 <S**2>=0.000
1A -> 3A 0.70675
1B -> 3B 0.70675
Excited state symmetry could not be determined.
Excited State 6: 1.000-?Sym 12.6566 eV 97.96 nm f=0.4791 <S**2>=0.000
1A -> 2A 0.23987
1A -> 4A 0.66180
1B -> 2B 0.23987
1B -> 4B 0.66180
Excited state symmetry could not be determined.
Excited State 7: 3.000-?Sym 14.2056 eV 87.28 nm f=0.0000 <S**2>=2.000
1A -> 5A 0.70649
1B -> 5B -0.70649
Excited state symmetry could not be determined.
Excited State 8: 3.000-?Sym 14.4040 eV 86.08 nm f=0.0000 <S**2>=2.000
1A -> 6A 0.57008
1A -> 7A 0.41771
1B -> 6B 0.19164
1B -> 7B -0.68025
Excited state symmetry could not be determined.
Excited State 9: 3.000-?Sym 14.4040 eV 86.08 nm f=0.0000 <S**2>=2.000
1A -> 6A -0.41771
1A -> 7A 0.57008
1B -> 6B 0.68025
1B -> 7B 0.19164
Excited state symmetry could not be determined.
Excited State 10: 3.000-?Sym 15.0234 eV 82.53 nm f=0.0000 <S**2>=2.000
1A -> 10A 0.70651
1B -> 10B -0.70651
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Leave Link 914 at Wed Jan 20 17:06:31 2021, MaxMem= 33554432 cpu: 2.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l108.exe)
Scan completed.
Summary of the potential surface scan:
N R SCF CIS
---- --------- ----------- -----------
1 0.5000 -1.10169 -0.59487
2 0.5500 -1.13330 -0.65320
3 0.6000 -1.15306 -0.69956
4 0.6500 -1.16438 -0.73733
5 0.7000 -1.16963 -0.76881
6 0.7500 -1.17049 -0.79559
7 0.8000 -1.16814 -0.81876
8 0.8500 -1.16346 -0.83909
9 0.9000 -1.15709 -0.85709
10 0.9500 -1.14953 -0.87314
11 1.0000 -1.14113 -0.88751
12 1.0500 -1.13216 -0.90041
13 1.1000 -1.12285 -0.91199
14 1.1500 -1.11334 -0.92240
15 1.2000 -1.10377 -0.93174
16 1.2500 -1.09422 -0.94010
17 1.3000 -1.08477 -0.94760
18 1.3500 -1.07547 -0.95429
19 1.4000 -1.06636 -0.96027
20 1.4500 -1.05748 -0.96559
21 1.5000 -1.04884 -0.97032
22 1.5500 -1.04046 -0.97452
23 1.6000 -1.03235 -0.97824
24 1.6500 -1.02451 -0.98153
25 1.7000 -1.01696 -0.98444
26 1.7500 -1.00968 -0.98699
27 1.8000 -1.00268 -0.98924
28 1.8500 -0.99595 -0.99120
29 1.9000 -0.98949 -0.99292
30 1.9500 -0.98330 -0.99442
31 2.0000 -0.97736 -0.99573
32 2.0500 -0.97167 -0.99685
33 2.1000 -0.96623 -0.99783
34 2.1500 -0.96102 -0.99867
35 2.2000 -0.95603 -0.99938
36 2.2500 -0.95126 -1.00000
37 2.3000 -0.94671 -1.00051
38 2.3500 -0.94236 -1.00095
39 2.4000 -0.93820 -1.00131
40 2.4500 -0.93423 -1.00161
41 2.5000 -0.93044 -1.00186
42 2.5500 -0.92682 -1.00206
43 2.6000 -0.92337 -1.00221
44 2.6500 -0.92007 -1.00233
45 2.7000 -0.91693 -1.00243
46 2.7500 -0.91393 -1.00249
47 2.8000 -0.91107 -1.00254
48 2.8500 -0.90835 -1.00256
49 2.9000 -0.90574 -1.00257
50 2.9500 -0.90326 -1.00257
51 3.0000 -0.90090 -1.00256
52 3.0500 -0.89864 -1.00254
53 3.1000 -0.89649 -1.00252
54 3.1500 -0.89444 -1.00248
55 3.2000 -0.89248 -1.00245
56 3.2500 -0.89061 -1.00241
57 3.3000 -0.88883 -1.00237
58 3.3500 -0.88713 -1.00233
59 3.4000 -0.88551 -1.00230
60 3.4500 -0.88396 -1.00226
61 3.5000 -0.88248 -1.00222
62 3.5500 -0.88107 -1.00218
63 3.6000 -0.87973 -1.00214
64 3.6500 -0.87844 -1.00211
65 3.7000 -0.87721 -1.00208
66 3.7500 -0.87604 -1.00205
67 3.8000 -0.87492 -1.00202
68 3.8500 -0.87385 -1.00200
69 3.9000 -0.87283 -1.00197
70 3.9500 -0.87185 -1.00195
71 4.0000 -0.87091 -1.00193
---- --------- ----------- -----------
Leave Link 108 at Wed Jan 20 17:06:31 2021, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-1-1\Scan\UBHandHLYP-FC\CC-pVQZ\H2\EMONINO\20-Jan-2021
\1\\#P BHandHLYP UHF/cc-pvqz TDA=(NStates=10) 6D 10F guess=mix pop=ful
l nosym scan\\h2 molecule\\0,1\H\H,1,R\\R=0.5,s,70,0.05\\Version=ES64L
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2164,-1.1228499,-1.1133447,-1.103771,-1.0942226,-1.0847711,-1.0754712,
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288,-0.887129,-0.8855072,-0.8839595,-0.8824825,-0.8810726,-0.8797265,-
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484,-0.8709125\S2=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
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0.,0.,0.,0.,0.,0.,0.\S2-1=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.
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0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\RMSD=3.676e-09,1.487e-09,2.197e-09
,2.437e-09,1.406e-09,1.276e-09,1.150e-09,1.031e-09,9.211e-10,7.924e-10
,6.601e-10,5.375e-10,9.190e-09,8.401e-09,7.771e-09,7.066e-09,6.203e-09
,6.522e-09,7.696e-09,6.878e-09,4.780e-09,3.402e-09,2.803e-09,2.567e-09
,6.410e-09,8.823e-09,6.834e-09,4.003e-09,3.449e-09,4.525e-09,4.876e-09
,5.570e-09,8.443e-09,7.272e-09,5.116e-09,2.901e-09,3.232e-09,2.765e-09
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,2.306e-10,3.777e-09,4.236e-10,4.836e-10,3.742e-10\PG=D*H [C*(H1.H1)]\
\@
Change starts when someone sees the next step.
-- William Drayton
Job cpu time: 0 days 0 hours 6 minutes 47.4 seconds.
File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 4 Scr= 1
Normal termination of Gaussian 09 at Wed Jan 20 17:06:32 2021.
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