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|
Entering Gaussian System, Link 0=g16_main
Initial command:
/software/Gaussian16/g16_sse4/g16/l1.exe "/tmp/Gau-4978.inp" -scrdir="/tmp/"
Entering Link 1 = /software/Gaussian16/g16_sse4/g16/l1.exe PID= 4979.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 16 program. It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
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 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
******************************************
Gaussian 16: ES64L-G16RevA.03 25-Dec-2016
4-Apr-2018
******************************************
%chk=water_cisd
--------------------------------
#P CIS(D,50-50,NStates=5)/STO-3G
--------------------------------
1/38=1,172=1/1;
2/12=2,17=6,18=5,40=1/2;
3/6=3,11=9,25=1,30=1/1,2,3,8;
4//1;
5/5=2,38=5/2;
8/6=1,10=1,108=5/1,4;
9/23=4,41=5,42=3,48=2/14;
6/7=2,8=2,9=2,10=2/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Apr 4 10:16:45 2018, MaxMem= 0 cpu: 0.0 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l101.exe)
-----
Water
-----
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
O
H 1 R1
H 1 R1 2 A1
Variables:
R1 0.99
A1 106.
ITRead= 0 0 0
MicOpt= -1 -1 -1
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 16 1 1
AtmWgt= 15.9949146 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= -0.0000000 -0.0000000 -0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 8.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Apr 4 10:16:45 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 0.000000 0.000000 0.000000
2 1 0 0.000000 0.000000 0.990000
3 1 0 0.951649 0.000000 -0.272881
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 O 0.000000
2 H 0.990000 0.000000
3 H 0.990000 1.581298 0.000000
Stoichiometry H2O
Framework group C2V[C2(O),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 8 0 -0.000000 0.000000 0.119159
2 1 0 -0.000000 0.790649 -0.476637
3 1 0 -0.000000 -0.790649 -0.476637
---------------------------------------------------------------------
Rotational constants (GHZ): 795.3367043 401.0831699 266.6255997
Leave Link 202 at Wed Apr 4 10:16:45 2018, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l301.exe)
Standard basis: STO-3G (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 4 symmetry adapted cartesian basis functions of A1 symmetry.
There are 0 symmetry adapted cartesian basis functions of A2 symmetry.
There are 1 symmetry adapted cartesian basis functions of B1 symmetry.
There are 2 symmetry adapted cartesian basis functions of B2 symmetry.
There are 4 symmetry adapted basis functions of A1 symmetry.
There are 0 symmetry adapted basis functions of A2 symmetry.
There are 1 symmetry adapted basis functions of B1 symmetry.
There are 2 symmetry adapted basis functions of B2 symmetry.
7 basis functions, 21 primitive gaussians, 7 cartesian basis functions
5 alpha electrons 5 beta electrons
nuclear repulsion energy 8.8870062650 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Apr 4 10:16:45 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 7 RedAO= T EigKep= 3.64D-01 NBF= 4 0 1 2
NBsUse= 7 1.00D-06 EigRej= -1.00D+00 NBFU= 4 0 1 2
Leave Link 302 at Wed Apr 4 10:16:45 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 4 10:16:45 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l308.exe)
Leave Link 308 at Wed Apr 4 10:16:45 2018, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l401.exe)
ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -75.0379832789565
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
The electronic state of the initial guess is 1-A1.
Leave Link 401 at Wed Apr 4 10:16:46 2018, MaxMem= 104857600 cpu: 0.2 elap: 0.2
(Enter /software/Gaussian16/g16_sse4/g16/l502.exe)
Keep R1 ints in memory in symmetry-blocked form, NReq=803110.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 28 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Closed shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
NGot= 104857600 LenX= 104855741 LenY= 104854859
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.
Cycle 1 Pass 1 IDiag 1:
E= -74.9100247229696
DIIS: error= 7.64D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -74.9100247229696 IErMin= 1 ErrMin= 7.64D-02
ErrMax= 7.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-02 BMatP= 3.91D-02
IDIUse=3 WtCom= 2.36D-01 WtEn= 7.64D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.854 Goal= None Shift= 0.000
GapD= 0.854 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.14D-02 MaxDP=1.46D-01 OVMax= 0.00D+00
Cycle 2 Pass 1 IDiag 1:
E= -74.9638052697970 Delta-E= -0.053780546827 Rises=F Damp=F
DIIS: error= 7.19D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -74.9638052697970 IErMin= 2 ErrMin= 7.19D-03
ErrMax= 7.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-04 BMatP= 3.91D-02
IDIUse=3 WtCom= 9.28D-01 WtEn= 7.19D-02
Coeff-Com: 0.720D-01 0.928D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.668D-01 0.933D+00
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=3.23D-03 MaxDP=9.49D-03 DE=-5.38D-02 OVMax= 0.00D+00
Cycle 3 Pass 1 IDiag 1:
E= -74.9643149493719 Delta-E= -0.000509679575 Rises=F Damp=F
DIIS: error= 1.06D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -74.9643149493719 IErMin= 3 ErrMin= 1.06D-03
ErrMax= 1.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.90D-06 BMatP= 4.76D-04
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.06D-02
Coeff-Com: -0.130D-01-0.147D+00 0.116D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.129D-01-0.146D+00 0.116D+01
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=7.86D-04 MaxDP=3.31D-03 DE=-5.10D-04 OVMax= 0.00D+00
Cycle 4 Pass 1 IDiag 1:
E= -74.9643282755078 Delta-E= -0.000013326136 Rises=F Damp=F
DIIS: error= 1.69D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -74.9643282755078 IErMin= 4 ErrMin= 1.69D-04
ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-07 BMatP= 7.90D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03
Coeff-Com: 0.159D-02 0.940D-02-0.223D+00 0.121D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.159D-02 0.938D-02-0.223D+00 0.121D+01
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=1.73D-04 MaxDP=7.00D-04 DE=-1.33D-05 OVMax= 0.00D+00
Cycle 5 Pass 1 IDiag 1:
E= -74.9643287607347 Delta-E= -0.000000485227 Rises=F Damp=F
DIIS: error= 2.88D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -74.9643287607347 IErMin= 5 ErrMin= 2.88D-05
ErrMax= 2.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.42D-09 BMatP= 2.20D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.872D-03-0.469D-02 0.145D+00-0.888D+00 0.175D+01
Coeff: -0.872D-03-0.469D-02 0.145D+00-0.888D+00 0.175D+01
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=5.11D-05 MaxDP=1.59D-04 DE=-4.85D-07 OVMax= 0.00D+00
Cycle 6 Pass 1 IDiag 1:
E= -74.9643287913527 Delta-E= -0.000000030618 Rises=F Damp=F
DIIS: error= 2.54D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -74.9643287913527 IErMin= 6 ErrMin= 2.54D-07
ErrMax= 2.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.25D-13 BMatP= 9.42D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.324D-07-0.137D-04 0.476D-03-0.330D-02 0.139D-01 0.989D+00
Coeff: -0.324D-07-0.137D-04 0.476D-03-0.330D-02 0.139D-01 0.989D+00
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=3.82D-07 MaxDP=1.36D-06 DE=-3.06D-08 OVMax= 0.00D+00
Cycle 7 Pass 1 IDiag 1:
E= -74.9643287913547 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.34D-10 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -74.9643287913547 IErMin= 7 ErrMin= 2.34D-10
ErrMax= 2.34D-10 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-19 BMatP= 7.25D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.882D-10 0.136D-07 0.497D-06-0.537D-05 0.192D-04 0.135D-02
Coeff-Com: 0.999D+00
Coeff: 0.882D-10 0.136D-07 0.497D-06-0.537D-05 0.192D-04 0.135D-02
Coeff: 0.999D+00
Gap= 0.959 Goal= None Shift= 0.000
RMSDP=2.79D-10 MaxDP=8.82D-10 DE=-1.95D-12 OVMax= 0.00D+00
SCF Done: E(RHF) = -74.9643287914 A.U. after 7 cycles
NFock= 7 Conv=0.28D-09 -V/T= 2.0060
KE= 7.451686029031D+01 PE=-1.963570298475D+02 EE= 3.798883450080D+01
Leave Link 502 at Wed Apr 4 10:16:46 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l801.exe)
ExpMin= 1.69D-01 ExpMax= 1.31D+02 ExpMxC= 1.31D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 8.38D-05
Largest core mixing into a valence orbital is 4.70D-05
Range of M.O.s used for correlation: 2 7
NBasis= 7 NAE= 5 NBE= 5 NFC= 1 NFV= 0
NROrb= 6 NOA= 4 NOB= 4 NVA= 2 NVB= 2
Leave Link 801 at Wed Apr 4 10:16:46 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l804.exe)
Closed-shell transformation, MDV= 104857600 ITran=3 ISComp=1.
Unit 1 TFree= 3108 TCopy= 115287.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 104737995
LASXX= 139 LTotXX= 139 LenRXX= 139
LTotAB= 274 MaxLAS= 672 LenRXY= 672
NonZer= 816 LenScr= 785920 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 786731
MaxDsk= -1 SrtSym= F ITran= 3
DoSDTr: NPSUse= 1
JobTyp=0 Pass 1: I= 1 to 4.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4074384508D-03 E2= -0.1088543309D-02
alpha-beta T2 = 0.1385761957D-01 E2= -0.3577624948D-01
beta-beta T2 = 0.4074384508D-03 E2= -0.1088543309D-02
ANorm= 0.1007309534D+01
E2 = -0.3795333610D-01 EUMP2 = -0.75002282127453D+02
Leave Link 804 at Wed Apr 4 10:16:46 2018, MaxMem= 104857600 cpu: 0.1 elap: 0.1
(Enter /software/Gaussian16/g16_sse4/g16/l914.exe)
RHF ground state
MDV= 104857600 DFT=F DoStab=F Mixed=F DoRPA=F DoScal=F NonHer=F
Making orbital integer symmetry assigments:
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 IDoP0=0 IntGTp=1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
16 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: 64 roots to seek: 32 dimension of matrix: 16
*** WARNING: Number of orthogonal guesses is 16
Iteration 1 Dimension 16 NMult 0 NNew 16
New state 1 was old state 2
New state 2 was old state 1
New state 3 was old state 4
New state 4 was old state 6
New state 5 was old state 8
New state 6 was old state 5
New state 7 was old state 3
New state 8 was old state 10
New state 9 was old state 7
New state 10 was old state 12
New state 11 was old state 9
New state 12 was old state 11
New state 13 was old state 14
New state 14 was old state 16
New state 15 was old state 13
New state 16 was old state 15
Excitation Energies [eV] at current iteration:
Root 1 : 10.177283759808570
Root 2 : 12.226645652495810
Root 3 : 12.274320730852400
Root 4 : 12.904010971168700
Root 5 : 14.131512050553200
Root 6 : 14.246598736528500
Root 7 : 15.863542983744070
Root 8 : 17.048167227568710
Root 9 : 18.161280955467540
Root 10 : 19.183270631830200
Root 11 : 21.059582785267870
Root 12 : 28.094242385120110
Root 13 : 33.595349254703390
Root 14 : 36.776097057111590
Root 15 : 38.900425031477190
Root 16 : 39.912494086764160
Convergence achieved for final wavefunctions.
***********************************************************************
Excited states from <AA,BB:AA,BB> singles matrix:
***********************************************************************
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 -0.1058 0.0000 0.0000 0.0112 0.0034
3 -0.0000 -0.0000 -0.0000 0.0000 0.0000
4 -0.0000 -0.0000 -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 0.4349 0.1892 0.0735
8 -0.0000 -0.0000 -0.0000 0.0000 0.0000
9 -0.0000 -0.3367 0.0000 0.1134 0.0505
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 -0.1384 -0.0000 -0.0000 0.0191 0.0284
3 0.0000 0.0000 0.0000 0.0000 0.0000
4 0.0000 0.0000 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 -0.3246 0.1054 0.1205
8 0.0000 0.0000 0.0000 0.0000 0.0000
9 0.0000 0.1527 0.0000 0.0233 0.0233
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 0.5007 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 0.6833
7 0.0000 0.0000 0.0000
8 0.0000 0.0000 0.0000
9 -0.7359 -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 0.0336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6 -0.0000 -0.0000 -0.0000 -0.0895 0.0000 -0.0000
7 -0.0015 0.0743 0.0531 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 -0.0496
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 0.0146 -0.0000 -0.0000 -0.0146 -0.0098
3 -0.0000 -0.0000 -0.0000 0.0000 0.0000
4 -0.0000 -0.0000 -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 -0.1412 0.1412 0.0941
8 -0.0000 -0.0000 -0.0000 0.0000 0.0000
9 -0.0000 -0.0514 0.0000 0.0514 0.0343
10 -0.0000 -0.0000 -0.0000 0.0000 0.0000
Excitation energies and oscillator strengths:
Excited State 1: Triplet-B1 10.1773 eV 121.82 nm f=0.0000 <S**2>=2.000
5 -> 6 0.70711
This state for optimization and/or second-order correction.
Total Energy, E(CIS/TDA) = -74.5903204949
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-B1 12.2266 eV 101.40 nm f=0.0034 <S**2>=0.000
5 -> 6 0.70711
Excited State 3: Triplet-A1 12.2743 eV 101.01 nm f=0.0000 <S**2>=2.000
3 -> 7 -0.16334
4 -> 6 0.68423
Excited State 4: Triplet-A2 12.9040 eV 96.08 nm f=0.0000 <S**2>=2.000
5 -> 7 0.70711
Excited State 5: Triplet-B2 14.1315 eV 87.74 nm f=0.0000 <S**2>=2.000
3 -> 6 -0.37900
4 -> 7 0.59603
Excited State 6: Singlet-A2 14.2466 eV 87.03 nm f=0.0000 <S**2>=0.000
5 -> 7 0.70711
Excited State 7: Singlet-A1 15.8635 eV 78.16 nm f=0.0735 <S**2>=0.000
3 -> 7 0.17520
4 -> 6 0.68369
Excited State 8: Triplet-B2 17.0482 eV 72.73 nm f=0.0000 <S**2>=2.000
3 -> 6 0.58973
4 -> 7 0.37995
Excited State 9: Singlet-B2 18.1613 eV 68.27 nm f=0.0505 <S**2>=0.000
3 -> 6 0.31164
4 -> 7 0.63472
Excited State 10: Triplet-A1 19.1833 eV 64.63 nm f=0.0000 <S**2>=2.000
2 -> 6 0.10940
3 -> 7 0.67682
4 -> 6 0.17305
SavETr: write IOETrn= 770 NScale= 10 NData= 16 NLR=1 NState= 10 LETran= 190.
Calling MO disk program.
***********************************************************************
CIS(D) Correction to the CiSingles state 1
***********************************************************************
Calling MO disk program.
This state is a triplet.
DD1Dir will call FoFJK 1 times, MxPair= 32
NAB= 10 NAA= 6 NBB= 6 NumPrc= 1.
CIS Exc. E: 0.374008296443 a.u. 10.17728 eV 121.82444 nm
CIS(D) doubles : -0.211065192202E-01
CIS(D) triples : 0.185510298526E-01
CIS(D) Total : -0.255548936760E-02 E(CIS(D))= -74.6308293204
CIS(D) Exc. E: 0.371452807076 a.u. 10.10775 eV 122.66256 nm
***********************************************************************
CIS(D) Correction to the CiSingles state 2
***********************************************************************
Calling MO disk program.
This state is a triplet.
DD1Dir will call FoFJK 1 times, MxPair= 32
NAB= 10 NAA= 6 NBB= 6 NumPrc= 1.
CIS Exc. E: 0.449320960251 a.u. 12.22665 eV 101.40491 nm
CIS(D) doubles : -0.627334849031E-01
CIS(D) triples : 0.185510298526E-01
CIS(D) Total : -0.441824550504E-01 E(CIS(D))= -74.5971436223
CIS(D) Exc. E: 0.405138505201 a.u. 11.02438 eV 112.46364 nm
***********************************************************************
CIS(D) Correction to the CiSingles state 3
***********************************************************************
Calling MO disk program.
This state is a triplet.
DD1Dir will call FoFJK 1 times, MxPair= 32
NAB= 10 NAA= 6 NBB= 6 NumPrc= 1.
CIS Exc. E: 0.451072987144 a.u. 12.27432 eV 101.01104 nm
CIS(D) doubles : -0.109580872313E-01
CIS(D) triples : 0.219723801177E-01
CIS(D) Total : 0.110142928865E-01 E(CIS(D))= -74.5401948474
CIS(D) Exc. E: 0.462087280030 a.u. 12.57403 eV 98.60335 nm
***********************************************************************
CIS(D) Correction to the CiSingles state 4
***********************************************************************
Calling MO disk program.
This state is a triplet.
DD1Dir will call FoFJK 1 times, MxPair= 32
NAB= 10 NAA= 6 NBB= 6 NumPrc= 1.
CIS Exc. E: 0.474213677688 a.u. 12.90401 eV 96.08190 nm
CIS(D) doubles : -0.159476013092E-01
CIS(D) triples : 0.204190831911E-01
CIS(D) Total : 0.447148188187E-02 E(CIS(D))= -74.5235969679
CIS(D) Exc. E: 0.478685159570 a.u. 13.02569 eV 95.18439 nm
***********************************************************************
CIS(D) Correction to the CiSingles state 5
***********************************************************************
Calling MO disk program.
This state is a triplet.
DD1Dir will call FoFJK 1 times, MxPair= 32
NAB= 10 NAA= 6 NBB= 6 NumPrc= 1.
CIS Exc. E: 0.519323512337 a.u. 14.13151 eV 87.73597 nm
CIS(D) doubles : -0.356600351928E-02
CIS(D) triples : 0.225421932533E-01
CIS(D) Total : 0.189761897340E-01 E(CIS(D))= -74.4639824254
CIS(D) Exc. E: 0.538299702071 a.u. 14.64788 eV 84.64309 nm
***********************************************************************
CIS(D) Correction to the CiSingles state 6
***********************************************************************
Calling MO disk program.
This state is a triplet.
DD1Dir will call FoFJK 1 times, MxPair= 32
NAB= 10 NAA= 6 NBB= 6 NumPrc= 1.
CIS Exc. E: 0.523552870227 a.u. 14.24660 eV 87.02722 nm
CIS(D) doubles : -0.591959267124E-01
CIS(D) triples : 0.204190831911E-01
CIS(D) Total : -0.387768435213E-01 E(CIS(D))= -74.5175061007
CIS(D) Exc. E: 0.484776026706 a.u. 13.19143 eV 93.98846 nm
***********************************************************************
CIS(D) Correction to the CiSingles state 7
***********************************************************************
Calling MO disk program.
This state is a triplet.
DD1Dir will call FoFJK 1 times, MxPair= 32
NAB= 10 NAA= 6 NBB= 6 NumPrc= 1.
CIS Exc. E: 0.582974477958 a.u. 15.86354 eV 78.15668 nm
CIS(D) doubles : -0.405734688358E-01
CIS(D) triples : 0.253426224080E-01
CIS(D) Total : -0.152308464278E-01 E(CIS(D))= -74.4345384959
CIS(D) Exc. E: 0.567743631530 a.u. 15.44909 eV 80.25339 nm
***********************************************************************
CIS(D) Correction to the CiSingles state 8
***********************************************************************
Calling MO disk program.
This state is a triplet.
DD1Dir will call FoFJK 1 times, MxPair= 32
NAB= 10 NAA= 6 NBB= 6 NumPrc= 1.
CIS Exc. E: 0.626508617893 a.u. 17.04817 eV 72.72582 nm
CIS(D) doubles : -0.110129773532E-01
CIS(D) triples : 0.311512795531E-01
CIS(D) Total : 0.201383021998E-01 E(CIS(D))= -74.3556352074
CIS(D) Exc. E: 0.646646920093 a.u. 17.59616 eV 70.46094 nm
***********************************************************************
CIS(D) Correction to the CiSingles state 9
***********************************************************************
Calling MO disk program.
This state is a triplet.
DD1Dir will call FoFJK 1 times, MxPair= 32
NAB= 10 NAA= 6 NBB= 6 NumPrc= 1.
CIS Exc. E: 0.667414794722 a.u. 18.16128 eV 68.26842 nm
CIS(D) doubles : -0.485187334432E-01
CIS(D) triples : 0.299164748265E-01
CIS(D) Total : -0.186022586167E-01 E(CIS(D))= -74.3534695913
CIS(D) Exc. E: 0.648812536106 a.u. 17.65509 eV 70.22576 nm
***********************************************************************
CIS(D) Correction to the CiSingles state 10
***********************************************************************
Calling MO disk program.
This state is a triplet.
DD1Dir will call FoFJK 1 times, MxPair= 32
NAB= 10 NAA= 6 NBB= 6 NumPrc= 1.
CIS Exc. E: 0.704972224274 a.u. 19.18327 eV 64.63142 nm
CIS(D) doubles : -0.975144172499E-02
CIS(D) triples : 0.285203456839E-01
CIS(D) Total : 0.187689039590E-01 E(CIS(D))= -74.2785409992
CIS(D) Exc. E: 0.723741128233 a.u. 19.69400 eV 62.95532 nm
Leave Link 914 at Wed Apr 4 10:16:47 2018, MaxMem= 104857600 cpu: 0.9 elap: 0.9
(Enter /software/Gaussian16/g16_sse4/g16/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2)
The electronic state is 1-A1.
Alpha occ. eigenvalues -- -20.24375 -1.25064 -0.60317 -0.44547 -0.38821
Alpha virt. eigenvalues -- 0.57075 0.70859
Condensed to atoms (all electrons):
1 2 3
1 O 7.824444 0.257385 0.257385
2 H 0.257385 0.614637 -0.041629
3 H 0.257385 -0.041629 0.614637
Mulliken charges:
1
1 O -0.339215
2 H 0.169607
3 H 0.169607
Sum of Mulliken charges = -0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 O -0.000000
Electronic spatial extent (au): <R**2>= 18.2650
Charge= -0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0000 Y= -0.0000 Z= -1.6735 Tot= 1.6735
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -6.1213 YY= -4.2950 ZZ= -5.4175
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.8434 YY= 0.9829 ZZ= -0.1396
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -0.0000 ZZZ= -0.1457 XYY= -0.0000
XXY= 0.0000 XXZ= 0.0136 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.5848 XYZ= -0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -3.2614 YYYY= -6.8264 ZZZZ= -4.9965 XXXY= -0.0000
XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000
ZZZY= -0.0000 XXYY= -1.8585 XXZZ= -1.4123 YYZZ= -1.7504
XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000
N-N= 8.887006265008D+00 E-N=-1.963570298436D+02 KE= 7.451686029031D+01
Symmetry A1 KE= 6.656897033954D+01
Symmetry A2 KE= 0.000000000000D+00
Symmetry B1 KE= 5.057462452019D+00
Symmetry B2 KE= 2.890427498754D+00
Leave Link 601 at Wed Apr 4 10:16:47 2018, MaxMem= 104857600 cpu: 0.0 elap: 0.0
(Enter /software/Gaussian16/g16_sse4/g16/l9999.exe)
Electronic transition elements
1 2 3 4 5
1 -0.745903D+02 -0.745150D+02 -0.745133D+02 -0.744901D+02 -0.744450D+02
2 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
3 0.000000D+00 0.105811D+00 0.000000D+00 0.000000D+00 0.000000D+00
4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
6 0.000000D+00 0.138359D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
8 0.000000D+00 -0.301334D+00 0.000000D+00 0.000000D+00 0.000000D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
10 0.000000D+00 0.399884D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
14 0.000000D+00 0.267980D-01 0.000000D+00 0.000000D+00 0.000000D+00
15 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
16 0.000000D+00 0.201938D-01 0.000000D+00 0.000000D+00 0.000000D+00
6 7 8 9 10
1 -0.744408D+02 -0.743814D+02 -0.743378D+02 -0.742969D+02 -0.742594D+02
2 0.000000D+00 -0.347358D+00 0.000000D+00 0.202660D+00 0.000000D+00
3 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
4 0.000000D+00 -0.261753D+00 0.000000D+00 -0.268939D+00 0.000000D+00
5 0.000000D+00 0.259223D+00 0.000000D+00 -0.918737D-01 0.000000D+00
6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
7 0.000000D+00 0.195338D+00 0.000000D+00 0.121921D+00 0.000000D+00
8 -0.545681D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
9 0.000000D+00 0.000000D+00 0.000000D+00 0.735948D+00 0.000000D+00
10 -0.411200D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
11 0.000000D+00 0.607598D-01 0.000000D+00 -0.477151D-01 0.000000D+00
12 0.000000D+00 -0.153770D-02 0.000000D+00 0.000000D+00 0.000000D+00
13 0.000000D+00 0.666116D-01 0.000000D+00 0.477151D-01 0.000000D+00
14 -0.538858D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
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16 0.715089D-01 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00
1\1\GINC-QNODE4109\SP\RCIS-FC\STO-3G\H2O1\ASR731\04-Apr-2018\0\\#P CIS
(D,50-50,NStates=5)/STO-3G\\Water\\0,1\O\H,1,0.99\H,1,0.99,2,106.\\Ver
sion=ES64L-G16RevA.03\State=1-A1\HF=-74.9643288\MP2=-75.0022821\RMSD=2
.787e-10\PG=C02V [C2(O1),SGV(H2)]\\@
LORD, MAN... WERE YE BUT WHYLES WHERE I AM,
THE GENTILES YE WAD NE'ER ENVY 'EM.
IT'S TRUE, THEY NEEDNA STARVE OR SWEAT,
THRO' WINTER'S CAULD OR SIMMER'S HEAT...
THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES,
AND FILL AULD AGE WITH GRIPS AN' GRANES...
BUT HUMAN BODIES ARE SIC FOOLS
FOR A' THEIR COLLEGES AND SCHOOLS,
THAT WHEN NAE REAL ILLS PERPLEX THEM,
THEY MAK ENOW THEMSELVES TO VEX THEM,
AN' AYE THE LESS THEY HAE TO STURT THEM,
IN LIKE PROPORTION LESS WILL HURT THEM....
(ROBERT BURNS 'THE TWA DOGS')
Job cpu time: 0 days 0 hours 0 minutes 1.9 seconds.
Elapsed time: 0 days 0 hours 0 minutes 2.0 seconds.
File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 16 Scr= 1
Normal termination of Gaussian 16 at Wed Apr 4 10:16:47 2018.
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