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updated G09 data

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eginer 2019-04-02 11:16:28 +02:00
parent 660c637311
commit d94e8e09b1
16 changed files with 3677 additions and 3727 deletions
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282
G09/Mixed_core/Molecules/vdz/BeH.out
View File

@ -2,8 +2,8 @@
Input=BeH.inp
Output=BeH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39782.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39783.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2530.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2531.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
@ -76,21 +76,21 @@
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
25-Mar-2019
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:37:52 2019, MaxMem= 0 cpu: 0.1
Leave Link 1 at Wed Mar 27 13:02:49 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
@ -116,7 +116,7 @@
NQMom= 5.2880000 0.0000000
NMagM= -1.1779000 2.7928460
AtZNuc= 4.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 101 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 1 0 0.000000 0.000000 -1.075046
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
Leave Link 202 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 202 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -199,17 +199,17 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 301 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
Leave Link 302 at Mon Mar 25 23:37:54 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 302 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
@ -227,7 +227,7 @@
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (SG) (PI) (PI) (SG)
The electronic state of the initial guess is 2-SG.
Leave Link 401 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 401 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
@ -403,7 +403,7 @@
KE= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Mar 25 23:37:56 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 502 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
@ -415,59 +415,51 @@
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+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 2.62D-04
Largest core mixing into a valence orbital is 8.84D-05
Largest valence mixing into a core orbital is 2.87D-04
Largest core mixing into a valence orbital is 7.81D-05
Range of M.O.s used for correlation: 2 19
NBasis= 19 NAE= 3 NBE= 2 NFC= 1 NFV= 0
NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17
Singles contribution to E2= -0.1402127199D-03
Leave Link 801 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2
Range of M.O.s used for correlation: 1 19
NBasis= 19 NAE= 3 NBE= 2 NFC= 0 NFV= 0
NROrb= 19 NOA= 3 NOB= 2 NVA= 16 NVB= 17
Singles contribution to E2= -0.1433618062D-03
Leave Link 801 at Wed Mar 27 13:02:51 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 2 LenV= 33383804
LASXX= 1396 LTotXX= 1396 LenRXX= 1396
LTotAB= 1812 MaxLAS= 7560 LenRXY= 7560
NonZer= 8424 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 729852
ModeAB= 2 MOrb= 3 LenV= 33383479
LASXX= 2436 LTotXX= 2436 LenRXX= 2436
LTotAB= 3186 MaxLAS= 11970 LenRXY= 11970
NonZer= 13338 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 735302
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 2.
JobTyp=1 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 33383804
LASXX= 729 LTotXX= 729 LenRXX= 3780
LTotAB= 720 MaxLAS= 3780 LenRXY= 720
NonZer= 4212 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725396
ModeAB= 2 MOrb= 2 LenV= 33383479
LASXX= 1709 LTotXX= 1709 LenRXX= 7980
LTotAB= 1489 MaxLAS= 7980 LenRXY= 1489
NonZer= 8892 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 730365
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.7708596037D-03 E2= -0.1191880949D-02
alpha-beta T2 = 0.1255859626D-01 E2= -0.2634043808D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1006721678D+01
E2 = -0.2767253175D-01 EUMP2 = -0.15177113584668D+02
alpha-alpha T2 = 0.7862374596D-03 E2= -0.1288267651D-02
alpha-beta T2 = 0.1264753068D-01 E2= -0.2698234863D-01
beta-beta T2 = 0.6472537815D-05 E2= -0.4246008693D-04
ANorm= 0.1006776995D+01
E2 = -0.2845643817D-01 EUMP2 = -0.15177897491088D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177113585D+02
Leave Link 804 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2
E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177897491D+02
Leave Link 804 at Wed Mar 27 13:02:51 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -482,115 +474,107 @@
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
MP4(R+Q)= 0.77803956D-02
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
MP4(R+Q)= 0.78001837D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 3.2552119D-03 conv= 1.00D-05.
RLE energy= -0.0273110292
E3= -0.74101610D-02 EROMP3= -0.15184523746D+02
E4(SDQ)= -0.20777382D-02 ROMP4(SDQ)= -0.15186601484D+02
Norm of the A-vectors is 3.3432480D-03 conv= 1.00D-05.
RLE energy= -0.0280886201
E3= -0.74236735D-02 EROMP3= -0.15185321165D+02
E4(SDQ)= -0.20662257D-02 ROMP4(SDQ)= -0.15187387390D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.27306091E-01 E(Corr)= -15.176747144
NORM(A)= 0.10065115D+01
DE(Corr)= -0.28083652E-01 E(Corr)= -15.177524705
NORM(A)= 0.10065638D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 6.1037024D-02 conv= 1.00D-05.
RLE energy= -0.0279024170
DE(Corr)= -0.34622584E-01 E(CORR)= -15.184063637 Delta=-7.32D-03
NORM(A)= 0.10068282D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 6.2483049D-02 conv= 1.00D-05.
RLE energy= -0.0286591097
DE(Corr)= -0.35412781E-01 E(CORR)= -15.184853834 Delta=-7.33D-03
NORM(A)= 0.10068678D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 5.8109329D-02 conv= 1.00D-05.
RLE energy= -0.0294520485
DE(Corr)= -0.34801278E-01 E(CORR)= -15.184242331 Delta=-1.79D-04
NORM(A)= 0.10077943D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 5.9497616D-02 conv= 1.00D-05.
RLE energy= -0.0305884532
DE(Corr)= -0.35584313E-01 E(CORR)= -15.185025366 Delta=-1.72D-04
NORM(A)= 0.10080693D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 4.9780918D-02 conv= 1.00D-05.
RLE energy= 0.0069383008
DE(Corr)= -0.35322257E-01 E(CORR)= -15.184763310 Delta=-5.21D-04
NORM(A)= 0.10191858D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 4.8963460D-02 conv= 1.00D-05.
RLE energy= -0.0533021354
DE(Corr)= -0.36223544E-01 E(CORR)= -15.185664596 Delta=-6.39D-04
NORM(A)= 0.10374731D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.3936179D-01 conv= 1.00D-05.
RLE energy= -0.0341299735
DE(Corr)= -0.22025658E-01 E(CORR)= -15.171466710 Delta= 1.33D-02
NORM(A)= 0.10122214D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 8.2589113D-02 conv= 1.00D-05.
RLE energy= -0.0477325780
DE(Corr)= -0.43714716E-01 E(CORR)= -15.193155769 Delta=-7.49D-03
NORM(A)= 0.10278081D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.2728216D-02 conv= 1.00D-05.
RLE energy= -0.0385590819
DE(Corr)= -0.37035711E-01 E(CORR)= -15.186476764 Delta=-1.50D-02
NORM(A)= 0.10167070D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 4.9205831D-02 conv= 1.00D-05.
RLE energy= -0.0390654704
DE(Corr)= -0.41919234E-01 E(CORR)= -15.191360287 Delta= 1.80D-03
NORM(A)= 0.10161362D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.5177785D-03 conv= 1.00D-05.
RLE energy= -0.0383885203
DE(Corr)= -0.38465730E-01 E(CORR)= -15.187906783 Delta=-1.43D-03
NORM(A)= 0.10163320D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 7.8306368D-04 conv= 1.00D-05.
RLE energy= -0.0392775127
DE(Corr)= -0.39117830E-01 E(CORR)= -15.188558883 Delta= 2.80D-03
NORM(A)= 0.10165852D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.4877874D-04 conv= 1.00D-05.
RLE energy= -0.0384020899
DE(Corr)= -0.38388132E-01 E(CORR)= -15.187829185 Delta= 7.76D-05
NORM(A)= 0.10163602D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 8.8013854D-04 conv= 1.00D-05.
RLE energy= -0.0391396039
DE(Corr)= -0.39213119E-01 E(CORR)= -15.188654172 Delta=-9.53D-05
NORM(A)= 0.10162964D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.1464251D-04 conv= 1.00D-05.
RLE energy= -0.0383837773
DE(Corr)= -0.38394747E-01 E(CORR)= -15.187835800 Delta=-6.61D-06
NORM(A)= 0.10163202D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.6886450D-04 conv= 1.00D-05.
RLE energy= -0.0391608049
DE(Corr)= -0.39151348E-01 E(CORR)= -15.188592401 Delta= 6.18D-05
NORM(A)= 0.10163407D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 4.5439703D-05 conv= 1.00D-05.
RLE energy= -0.0383884057
DE(Corr)= -0.38386372E-01 E(CORR)= -15.187827424 Delta= 8.38D-06
NORM(A)= 0.10163292D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.4138364D-05 conv= 1.00D-05.
RLE energy= -0.0391606196
DE(Corr)= -0.39160697E-01 E(CORR)= -15.188601750 Delta=-9.35D-06
NORM(A)= 0.10163403D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 3.4597493D-06 conv= 1.00D-05.
RLE energy= -0.0383884389
DE(Corr)= -0.38388413E-01 E(CORR)= -15.187829466 Delta=-2.04D-06
NORM(A)= 0.10163293D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 9.0142800D-07 conv= 1.00D-05.
RLE energy= -0.0383884341
DE(Corr)= -0.38388434E-01 E(CORR)= -15.187829487 Delta=-2.12D-08
NORM(A)= 0.10163293D+01
CI/CC converged in 12 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 9.01D-07 Conv= 1.00D-05
Largest amplitude= 4.03D-02
Time for triples= 0.39 seconds.
T4(CCSD)= -0.40353201D-03
T5(CCSD)= -0.47927977D-05
CCSD(T)= -0.15188237812D+02
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 3.0307670D-06 conv= 1.00D-05.
RLE energy= -0.0391606692
DE(Corr)= -0.39160645E-01 E(CORR)= -15.188601698 Delta= 5.18D-08
NORM(A)= 0.10163404D+01
CI/CC converged in 11 iterations to DelEn= 5.18D-08 Conv= 1.00D-07 ErrA1= 3.03D-06 Conv= 1.00D-05
Largest amplitude= 4.01D-02
Time for triples= 1.43 seconds.
T4(CCSD)= -0.41764780D-03
T5(CCSD)= -0.40713747D-05
CCSD(T)= -0.15189023417D+02
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:38:01 2019, MaxMem= 33554432 cpu: 1.8
Leave Link 913 at Wed Mar 27 13:02:58 2019, MaxMem= 33554432 cpu: 2.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -971,23 +955,21 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:38:02 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 601 at Wed Mar 27 13:02:58 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Be1H1(2)\LOOS\25-Mar-201
9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\
\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1494411\MP2=-15.1771136\MP
3=-15.1845237\PUHF=-15.1494411\PMP2-0=-15.1771136\MP4SDQ=-15.1866015\C
CSD=-15.1878295\CCSD(T)=-15.1882378\RMSD=1.266e-10\PG=C*V [C*(H1Be1)]\
\@
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Be1H1(2)\LOOS\27-Mar-20
19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G
2\\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1
494411\MP2=-15.1778975\MP3=-15.1853212\PUHF=-15.1494411\PMP2-0=-15.177
8975\MP4SDQ=-15.1873874\CCSD=-15.1886017\CCSD(T)=-15.1890234\RMSD=1.26
6e-10\PG=C*V [C*(H1Be1)]\\@
IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS.
-- HERODOTUS
IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED;
TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR.
-- HORACE
THE BIGGER THEY COME, THE HARDER THEY FALL.
-- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899
Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds.
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:38:03 2019.
THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT;
MORE BEAUTIFUL THAN IT IS USEFUL;
IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED.
-- THOREAU
Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 13:02:59 2019.

310
G09/Mixed_core/Molecules/vdz/Li2.out
View File

@ -2,8 +2,8 @@
Input=Li2.inp
Output=Li2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39960.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39961.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2775.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2776.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
@ -76,21 +76,21 @@
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
26-Mar-2019
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 00:00:06 2019, MaxMem= 0 cpu: 0.0
Leave Link 1 at Wed Mar 27 13:43:53 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
@ -116,7 +116,7 @@
NQMom= -4.0100000 -4.0100000
NMagM= 3.2564240 3.2564240
AtZNuc= 3.0000000 3.0000000
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 3 0 0.000000 0.000000 -1.360640
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -223,7 +223,7 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
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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.
@ -231,10 +231,10 @@
One-electron integral symmetry used in STVInt
NBasis= 28 RedAO= T EigKep= 6.19D-03 NBF= 7 1 3 3 1 7 3 3
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -254,7 +254,7 @@
(PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
(SGU)
The electronic state of the initial guess is 1-SGG.
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
@ -390,7 +390,7 @@
KE= 1.492427837502D+01 PE=-3.801060538843D+01 EE= 6.466375538696D+00
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)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
@ -402,59 +402,51 @@
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 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 3.93D-04
Largest core mixing into a valence orbital is 2.72D-04
Largest valence mixing into a core orbital is 3.93D-04
Largest core mixing into a valence orbital is 2.72D-04
Range of M.O.s used for correlation: 3 28
NBasis= 28 NAE= 3 NBE= 3 NFC= 2 NFV= 0
NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25
Singles contribution to E2= -0.1511278006D-17
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Range of M.O.s used for correlation: 1 28
NBasis= 28 NAE= 3 NBE= 3 NFC= 0 NFV= 0
NROrb= 28 NOA= 3 NOB= 3 NVA= 25 NVB= 25
Singles contribution to E2= -0.1514618745D-17
Leave Link 801 at Wed Mar 27 13:43:55 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 1 LenV= 33371148
LASXX= 1104 LTotXX= 1104 LenRXX= 2406
LTotAB= 1302 MaxLAS= 7332 LenRXY= 0
NonZer= 3510 LenScr= 720896 LnRSAI= 7332
LnScr1= 720896 LExtra= 0 Total= 1451530
ModeAB= 4 MOrb= 3 LenV= 33370222
LASXX= 4079 LTotXX= 4079 LenRXX= 8931
LTotAB= 4852 MaxLAS= 23688 LenRXY= 0
NonZer= 13010 LenScr= 720896 LnRSAI= 23688
LnScr1= 720896 LExtra= 0 Total= 1474411
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 1.
JobTyp=1 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 1 LenV= 33371148
LASXX= 1104 LTotXX= 1104 LenRXX= 2296
LTotAB= 1192 MaxLAS= 7332 LenRXY= 0
NonZer= 3400 LenScr= 720896 LnRSAI= 7332
LnScr1= 720896 LExtra= 0 Total= 1451420
ModeAB= 4 MOrb= 3 LenV= 33370222
LASXX= 4079 LTotXX= 4079 LenRXX= 7828
LTotAB= 3749 MaxLAS= 23688 LenRXY= 0
NonZer= 11907 LenScr= 720896 LnRSAI= 23688
LnScr1= 720896 LExtra= 0 Total= 1473308
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
JobTyp=2 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.3216344543D-01 E2= -0.1911424679D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1015954450D+01
E2 = -0.1911424679D-01 EUMP2 = -0.14888935229670D+02
alpha-alpha T2 = 0.1519695511D-04 E2= -0.5014097942D-04
alpha-beta T2 = 0.3234979552D-01 E2= -0.1985688837D-01
beta-beta T2 = 0.1519695511D-04 E2= -0.5014097942D-04
ANorm= 0.1016061115D+01
E2 = -0.1995717033D-01 EUMP2 = -0.14889778153208D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.14869820983D+02 E(PMP2)= -0.14888935230D+02
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E(PUHF)= -0.14869820983D+02 E(PMP2)= -0.14889778153D+02
Leave Link 804 at Wed Mar 27 13:43:55 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -469,136 +461,136 @@
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
MP4(R+Q)= 0.71491439D-02
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
MP4(R+Q)= 0.71508093D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 6.6080396D-03 conv= 1.00D-05.
RLE energy= -0.0185186240
E3= -0.65343638D-02 EROMP3= -0.14895469593D+02
E4(SDQ)= -0.27975903D-02 ROMP4(SDQ)= -0.14898267184D+02
Norm of the A-vectors is 7.0144595D-03 conv= 1.00D-05.
RLE energy= -0.0193426409
E3= -0.65167558D-02 EROMP3= -0.14896294909D+02
E4(SDQ)= -0.27621186D-02 ROMP4(SDQ)= -0.14899057028D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.18499467E-01 E(Corr)= -14.888320450
NORM(A)= 0.10148852D+01
DE(Corr)= -0.19323117E-01 E(Corr)= -14.889144100
NORM(A)= 0.10149629D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.7986649D-02 conv= 1.00D-05.
RLE energy= -0.0190412261
DE(Corr)= -0.24845938E-01 E(CORR)= -14.894666921 Delta=-6.35D-03
NORM(A)= 0.10158296D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 8.1610454D-02 conv= 1.00D-05.
RLE energy= -0.0198783486
DE(Corr)= -0.25648706E-01 E(CORR)= -14.895469688 Delta=-6.33D-03
NORM(A)= 0.10159275D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.4940795D-02 conv= 1.00D-05.
RLE energy= -0.0206087892
DE(Corr)= -0.25085560E-01 E(CORR)= -14.894906542 Delta=-2.40D-04
NORM(A)= 0.10190752D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 7.8090054D-02 conv= 1.00D-05.
RLE energy= -0.0222663822
DE(Corr)= -0.25893101E-01 E(CORR)= -14.895714084 Delta=-2.44D-04
NORM(A)= 0.10210066D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.5354868D-02 conv= 1.00D-05.
RLE energy= 0.0353304174
DE(Corr)= -0.25867596E-01 E(CORR)= -14.895688579 Delta=-7.82D-04
NORM(A)= 0.11688686D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 6.2975897D-02 conv= 1.00D-05.
RLE energy= -0.0447338430
DE(Corr)= -0.27064612E-01 E(CORR)= -14.896885595 Delta=-1.17D-03
NORM(A)= 0.11163722D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.2671571D-01 conv= 1.00D-05.
RLE energy= -0.0206672004
DE(Corr)= 0.81961391E-02 E(CORR)= -14.861624844 Delta= 3.41D-02
NORM(A)= 0.10195397D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 9.7786536D-02 conv= 1.00D-05.
RLE energy= -0.0505171447
DE(Corr)= -0.37256282E-01 E(CORR)= -14.907077264 Delta=-1.02D-02
NORM(A)= 0.11524704D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.4514909D-02 conv= 1.00D-05.
RLE energy= -0.0339787783
DE(Corr)= -0.25961526E-01 E(CORR)= -14.895782509 Delta=-3.42D-02
NORM(A)= 0.10664931D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.4251387D-01 conv= 1.00D-05.
RLE energy= -0.0306931609
DE(Corr)= -0.39533594E-01 E(CORR)= -14.909354577 Delta=-2.28D-03
NORM(A)= 0.10471763D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.4264942D-02 conv= 1.00D-05.
RLE energy= -0.0316900423
DE(Corr)= -0.32336152E-01 E(CORR)= -14.902157135 Delta=-6.37D-03
NORM(A)= 0.10551464D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 6.2765711D-03 conv= 1.00D-05.
RLE energy= -0.0324682907
DE(Corr)= -0.31132942E-01 E(CORR)= -14.900953925 Delta= 8.40D-03
NORM(A)= 0.10548947D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.6803223D-03 conv= 1.00D-05.
RLE energy= -0.0308306948
DE(Corr)= -0.31232490E-01 E(CORR)= -14.901053473 Delta= 1.10D-03
NORM(A)= 0.10512816D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 6.8951365D-03 conv= 1.00D-05.
RLE energy= -0.0316480591
DE(Corr)= -0.31982708E-01 E(CORR)= -14.901803691 Delta=-8.50D-04
NORM(A)= 0.10513169D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.6422387D-04 conv= 1.00D-05.
RLE energy= -0.0309035270
DE(Corr)= -0.30822954E-01 E(CORR)= -14.900643937 Delta= 4.10D-04
NORM(A)= 0.10515708D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 7.7223495D-04 conv= 1.00D-05.
RLE energy= -0.0315538306
DE(Corr)= -0.31598800E-01 E(CORR)= -14.901419783 Delta= 3.84D-04
NORM(A)= 0.10509028D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.8772988D-04 conv= 1.00D-05.
RLE energy= -0.0308123817
DE(Corr)= -0.30856842E-01 E(CORR)= -14.900677824 Delta=-3.39D-05
NORM(A)= 0.10511576D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.3846768D-04 conv= 1.00D-05.
RLE energy= -0.0315484907
DE(Corr)= -0.31552018E-01 E(CORR)= -14.901373001 Delta= 4.68D-05
NORM(A)= 0.10508785D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.4965628D-05 conv= 1.00D-05.
RLE energy= -0.0308119395
DE(Corr)= -0.30812557E-01 E(CORR)= -14.900633540 Delta= 4.43D-05
NORM(A)= 0.10511541D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 4.2153768D-05 conv= 1.00D-05.
RLE energy= -0.0315493986
DE(Corr)= -0.31549221E-01 E(CORR)= -14.901370204 Delta= 2.80D-06
NORM(A)= 0.10508814D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2169422D-05 conv= 1.00D-05.
RLE energy= -0.0308123011
DE(Corr)= -0.30812118E-01 E(CORR)= -14.900633101 Delta= 4.39D-07
NORM(A)= 0.10511563D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.2696484D-05 conv= 1.00D-05.
RLE energy= -0.0315502156
DE(Corr)= -0.31549794E-01 E(CORR)= -14.901370777 Delta=-5.73D-07
NORM(A)= 0.10508844D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.9935930D-06 conv= 1.00D-05.
RLE energy= -0.0308124134
DE(Corr)= -0.30812354E-01 E(CORR)= -14.900633337 Delta=-2.36D-07
NORM(A)= 0.10511567D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 4.9400556D-06 conv= 1.00D-05.
RLE energy= -0.0315501191
DE(Corr)= -0.31550151E-01 E(CORR)= -14.901371134 Delta=-3.57D-07
NORM(A)= 0.10508841D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.9231237D-07 conv= 1.00D-05.
RLE energy= -0.0308123485
DE(Corr)= -0.30812395E-01 E(CORR)= -14.900633378 Delta=-4.09D-08
NORM(A)= 0.10511564D+01
CI/CC converged in 14 iterations to DelEn=-4.09D-08 Conv= 1.00D-07 ErrA1= 9.92D-07 Conv= 1.00D-05
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.9668471D-06 conv= 1.00D-05.
RLE energy= -0.0315501405
DE(Corr)= -0.31550132E-01 E(CORR)= -14.901371115 Delta= 1.88D-08
NORM(A)= 0.10508842D+01
CI/CC converged in 14 iterations to DelEn= 1.88D-08 Conv= 1.00D-07 ErrA1= 1.97D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 3 3 6 6 -0.117612D+00
ABAB 3 3 5 5 -0.117612D+00
Largest amplitude= 1.18D-01
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.14900633378D+02
ABAB 3 3 6 6 -0.117115D+00
ABAB 3 3 5 5 -0.117115D+00
Largest amplitude= 1.17D-01
Time for triples= 4.64 seconds.
T4(CCSD)= -0.54591327D-04
T5(CCSD)= -0.55206098D-06
CCSD(T)= -0.14901426259D+02
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 1.9
Leave Link 913 at Wed Mar 27 13:44:18 2019, MaxMem= 33554432 cpu: 7.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -1250,24 +1242,18 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 601 at Wed Mar 27 13:44:18 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Li2\LOOS\26-Mar-2019\0\\
#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Ver
sion=ES64L-G09RevD.01\State=1-SGG\HF=-14.869821\MP2=-14.8889352\MP3=-1
4.8954696\PUHF=-14.869821\PMP2-0=-14.8889352\MP4SDQ=-14.8982672\CCSD=-
14.9006334\CCSD(T)=-14.9006334\RMSD=2.309e-09\PG=D*H [C*(Li1.Li1)]\\@
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Li2\LOOS\27-Mar-2019\0\
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0,
1\Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.8698
21\MP2=-14.8897782\MP3=-14.8962949\PUHF=-14.869821\PMP2-0=-14.8897782\
MP4SDQ=-14.899057\CCSD=-14.9013711\CCSD(T)=-14.9014263\RMSD=2.309e-09\
PG=D*H [C*(Li1.Li1)]\\@
FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER,
WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT...
AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS,
KNOW NOT WHICH WAY TO CLEERE THEMSELVES...
BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES....
AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER,
FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW,
FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN....
LEVIATHAN
Job cpu time: 0 days 0 hours 0 minutes 3.2 seconds.
FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL...
MAUDE BY TENNYSON
Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:00:12 2019.
Normal termination of Gaussian 09 at Wed Mar 27 13:44:18 2019.

335
G09/Mixed_core/Molecules/vdz/LiF.out
View File

@ -2,8 +2,8 @@
Input=LiF.inp
Output=LiF.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39962.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39963.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-27128.inp" -scrdir="./"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 27129.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
@ -76,21 +76,21 @@
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
26-Mar-2019
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
--------------------------------------------------
#p ROCCSD(T,Window=(2,0)) cc-pVDZ pop=full gfprint
--------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
8/5=-1,6=4,9=120000,10=91,37=2/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 00:00:12 2019, MaxMem= 0 cpu: 0.0
Leave Link 1 at Mon Apr 1 15:08:25 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
@ -116,7 +116,7 @@
NQMom= -4.0100000 0.0000000
NMagM= 3.2564240 2.6288670
AtZNuc= 3.0000000 9.0000000
Leave Link 101 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 101 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 9 0 0.000000 0.000000 0.390899
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
Leave Link 202 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 202 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -216,17 +216,17 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 301 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 28 RedAO= T EigKep= 1.11D-01 NBF= 14 2 6 6
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6
Leave Link 302 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 302 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -245,7 +245,7 @@
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
(PI) (PI) (DLTA) (DLTA)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 401 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
@ -394,7 +394,7 @@
KE= 1.069301505846D+02 PE=-2.763981175913D+02 EE= 5.338506944722D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 502 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
@ -406,59 +406,52 @@
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+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 5.73D-04
Largest core mixing into a valence orbital is 2.30D-04
Largest valence mixing into a core orbital is 5.73D-04
Largest core mixing into a valence orbital is 2.30D-04
Range of M.O.s used for correlation: 3 28
NBasis= 28 NAE= 6 NBE= 6 NFC= 2 NFV= 0
NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22
Singles contribution to E2= -0.1282984538D-17
Leave Link 801 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2
Range of M.O.s used for correlation: 2 28
NBasis= 28 NAE= 6 NBE= 6 NFC= 1 NFV= 0
NROrb= 27 NOA= 5 NOB= 5 NVA= 22 NVB= 22
Singles contribution to E2= -0.1315500149D-17
Leave Link 801 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33372022
LASXX= 7805 LTotXX= 7805 LenRXX= 7805
LTotAB= 9237 MaxLAS= 48360 LenRXY= 48360
NonZer= 52728 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 777061
ModeAB= 2 MOrb= 5 LenV= 33371540
LASXX= 10834 LTotXX= 10834 LenRXX= 10834
LTotAB= 12982 MaxLAS= 62775 LenRXY= 62775
NonZer= 68445 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 794505
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 4 LenV= 33372022
LASXX= 7805 LTotXX= 7805 LenRXX= 48360
LTotAB= 6635 MaxLAS= 48360 LenRXY= 6635
NonZer= 52728 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 775891
ModeAB= 2 MOrb= 5 LenV= 33371540
LASXX= 10834 LTotXX= 10834 LenRXX= 62775
LTotAB= 8589 MaxLAS= 62775 LenRXY= 8589
NonZer= 68445 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 792260
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
JobTyp=2 Pass 1: I= 1 to 5.
(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 = 0.6465460842D-02 E2= -0.2855554908D-01
alpha-beta T2 = 0.3319188385D-01 E2= -0.1497305854D+00
beta-beta T2 = 0.6465460842D-02 E2= -0.2855554908D-01
ANorm= 0.1022801450D+01
E2 = -0.2068416836D+00 EUMP2 = -0.10715196463243D+03
alpha-alpha T2 = 0.6471572957D-02 E2= -0.2859040397D-01
alpha-beta T2 = 0.3323604136D-01 E2= -0.1499836380D+00
beta-beta T2 = 0.6471572957D-02 E2= -0.2859040397D-01
ANorm= 0.1022829012D+01
E2 = -0.2071644460D+00 EUMP2 = -0.10715228739480D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715196463D+03
Leave Link 804 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2
E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715228739D+03
Leave Link 804 at Mon Apr 1 15:08:27 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -473,147 +466,155 @@
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= -0.43950007D-02
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= -0.43848015D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 1.5553734D-02 conv= 1.00D-05.
RLE energy= -0.2065146316
E3= 0.47225706D-02 EROMP3= -0.10714724206D+03
E4(SDQ)= -0.60101701D-02 ROMP4(SDQ)= -0.10715325223D+03
Norm of the A-vectors is 1.5954827D-02 conv= 1.00D-05.
RLE energy= -0.2068319742
E3= 0.47178077D-02 EROMP3= -0.10714756959D+03
E4(SDQ)= -0.60217524D-02 ROMP4(SDQ)= -0.10715359134D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20651411 E(Corr)= -107.15163706
NORM(A)= 0.10227188D+01
DE(Corr)= -0.20683144 E(Corr)= -107.15195439
NORM(A)= 0.10227449D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.7265901D-01 conv= 1.00D-05.
RLE energy= -0.2058292377
DE(Corr)= -0.20142802 E(CORR)= -107.14655097 Delta= 5.09D-03
NORM(A)= 0.10223724D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.7645993D-01 conv= 1.00D-05.
RLE energy= -0.2061470789
DE(Corr)= -0.20174987 E(CORR)= -107.14687282 Delta= 5.08D-03
NORM(A)= 0.10223988D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.4367341D-01 conv= 1.00D-05.
RLE energy= -0.2064033822
DE(Corr)= -0.20215432 E(CORR)= -107.14727727 Delta=-7.26D-04
NORM(A)= 0.10226940D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.4710914D-01 conv= 1.00D-05.
RLE energy= -0.2067280696
DE(Corr)= -0.20247847 E(CORR)= -107.14760142 Delta=-7.29D-04
NORM(A)= 0.10227232D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1694341D-01 conv= 1.00D-05.
RLE energy= 0.5769039504
DE(Corr)= -0.20313994 E(CORR)= -107.14826289 Delta=-9.86D-04
NORM(A)= 0.46425851D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.1949444D-01 conv= 1.00D-05.
RLE energy= 0.6672444133
DE(Corr)= -0.20346576 E(CORR)= -107.14858871 Delta=-9.87D-04
NORM(A)= 0.48915374D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6454641D+01 conv= 1.00D-05.
RLE energy= -0.2072641348
DE(Corr)= 0.47154035E-01 E(CORR)= -106.89796891 Delta= 2.50D-01
NORM(A)= 0.10232297D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.7492868D+01 conv= 1.00D-05.
RLE energy= -0.2075882109
DE(Corr)= 0.17030540 E(CORR)= -106.77481755 Delta= 3.74D-01
NORM(A)= 0.10232590D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.0762251D-01 conv= 1.00D-05.
RLE energy= -0.2079155583
DE(Corr)= -0.20376956 E(CORR)= -107.14889251 Delta=-2.51D-01
NORM(A)= 0.10250661D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.0837105D-01 conv= 1.00D-05.
RLE energy= -0.2082420597
DE(Corr)= -0.20412498 E(CORR)= -107.14924793 Delta=-3.74D-01
NORM(A)= 0.10250888D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.0598287D-02 conv= 1.00D-05.
RLE energy= -0.2077416999
DE(Corr)= -0.20660872 E(CORR)= -107.15173167 Delta=-2.84D-03
NORM(A)= 0.10251518D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.0075841D-02 conv= 1.00D-05.
RLE energy= -0.2080759801
DE(Corr)= -0.20696297 E(CORR)= -107.15208592 Delta=-2.84D-03
NORM(A)= 0.10251783D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 3.1476993D-02 conv= 1.00D-05.
RLE energy= -0.2074531938
DE(Corr)= -0.20671407 E(CORR)= -107.15183701 Delta=-1.05D-04
NORM(A)= 0.10253684D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.1303267D-02 conv= 1.00D-05.
RLE energy= -0.2078081584
DE(Corr)= -0.20706311 E(CORR)= -107.15218606 Delta=-1.00D-04
NORM(A)= 0.10253889D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.7066382D-02 conv= 1.00D-05.
RLE energy= -0.2072830085
DE(Corr)= -0.20687750 E(CORR)= -107.15200045 Delta=-1.63D-04
NORM(A)= 0.10255634D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.7850418D-02 conv= 1.00D-05.
RLE energy= -0.2076270514
DE(Corr)= -0.20721284 E(CORR)= -107.15233579 Delta=-1.50D-04
NORM(A)= 0.10256019D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.1410017D-03 conv= 1.00D-05.
RLE energy= -0.2070982568
DE(Corr)= -0.20698130 E(CORR)= -107.15210425 Delta=-1.04D-04
NORM(A)= 0.10258157D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 9.3095202D-03 conv= 1.00D-05.
RLE energy= -0.2074396450
DE(Corr)= -0.20732204 E(CORR)= -107.15244499 Delta=-1.09D-04
NORM(A)= 0.10258667D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.0270105D-04 conv= 1.00D-05.
RLE energy= -0.2070978021
DE(Corr)= -0.20709924 E(CORR)= -107.15222218 Delta=-1.18D-04
NORM(A)= 0.10258206D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.5456612D-04 conv= 1.00D-05.
RLE energy= -0.2074391920
DE(Corr)= -0.20744070 E(CORR)= -107.15256365 Delta=-1.19D-04
NORM(A)= 0.10258720D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.9992790D-04 conv= 1.00D-05.
RLE energy= -0.2070978690
DE(Corr)= -0.20709828 E(CORR)= -107.15222122 Delta= 9.60D-07
NORM(A)= 0.10258227D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.1556265D-04 conv= 1.00D-05.
RLE energy= -0.2074393281
DE(Corr)= -0.20743968 E(CORR)= -107.15256263 Delta= 1.02D-06
NORM(A)= 0.10258742D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.6009722D-05 conv= 1.00D-05.
RLE energy= -0.2070981562
DE(Corr)= -0.20709862 E(CORR)= -107.15222157 Delta=-3.41D-07
NORM(A)= 0.10258228D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 9.9656643D-05 conv= 1.00D-05.
RLE energy= -0.2074395640
DE(Corr)= -0.20744001 E(CORR)= -107.15256296 Delta=-3.28D-07
NORM(A)= 0.10258742D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.9016768D-05 conv= 1.00D-05.
RLE energy= -0.2070983980
DE(Corr)= -0.20709854 E(CORR)= -107.15222149 Delta= 7.19D-08
NORM(A)= 0.10258224D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.3110130D-05 conv= 1.00D-05.
RLE energy= -0.2074398025
DE(Corr)= -0.20743995 E(CORR)= -107.15256290 Delta= 6.63D-08
NORM(A)= 0.10258738D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.7320270D-05 conv= 1.00D-05.
RLE energy= -0.2070984428
DE(Corr)= -0.20709844 E(CORR)= -107.15222139 Delta= 1.01D-07
NORM(A)= 0.10258221D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.9617949D-05 conv= 1.00D-05.
RLE energy= -0.2074398388
DE(Corr)= -0.20743984 E(CORR)= -107.15256279 Delta= 1.08D-07
NORM(A)= 0.10258735D+01
Iteration Nr. 16
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 9.9620415D-06 conv= 1.00D-05.
RLE energy= -0.2070984225
DE(Corr)= -0.20709844 E(CORR)= -107.15222138 Delta= 8.05D-09
NORM(A)= 0.10258221D+01
CI/CC converged in 16 iterations to DelEn= 8.05D-09 Conv= 1.00D-07 ErrA1= 9.96D-06 Conv= 1.00D-05
Largest amplitude= 4.25D-02
Time for triples= 3.90 seconds.
T4(CCSD)= -0.36128107D-02
T5(CCSD)= 0.90866852D-03
CCSD(T)= -0.10715492553D+03
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.0522625D-05 conv= 1.00D-05.
RLE energy= -0.2074398140
DE(Corr)= -0.20743983 E(CORR)= -107.15256278 Delta= 1.05D-08
NORM(A)= 0.10258735D+01
Iteration Nr. 17
**********************
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.5391261D-06 conv= 1.00D-05.
RLE energy= -0.2074398194
DE(Corr)= -0.20743982 E(CORR)= -107.15256277 Delta= 7.14D-09
NORM(A)= 0.10258735D+01
CI/CC converged in 17 iterations to DelEn= 7.14D-09 Conv= 1.00D-07 ErrA1= 6.54D-06 Conv= 1.00D-05
Largest amplitude= 4.24D-02
Time for triples= 6.96 seconds.
T4(CCSD)= -0.36257330D-02
T5(CCSD)= 0.91155359D-03
CCSD(T)= -0.10715527695D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 8.0
Leave Link 913 at Mon Apr 1 15:09:19 2019, MaxMem= 33554432 cpu: 10.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -1261,18 +1262,20 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 601 at Mon Apr 1 15:09:19 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1Li1\LOOS\26-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ve
rsion=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107.1519646\MP3
=-107.1472421\PUHF=-106.9451229\PMP2-0=-107.1519646\MP4SDQ=-107.153252
2\CCSD=-107.1522214\CCSD(T)=-107.1549255\RMSD=1.566e-09\PG=C*V [C*(Li1
F1)]\\@
1\1\GINC-LCPQ-CURIE\SP\ROCCSD(T)-RW\CC-pVDZ\F1Li1\LOOS\01-Apr-2019\0\\
#p ROCCSD(T,Window=(2,0)) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.5
6359565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107.
1522874\MP3=-107.1475696\PUHF=-106.9451229\PMP2-0=-107.1522874\MP4SDQ=
-107.1535913\CCSD=-107.1525628\CCSD(T)=-107.1552769\RMSD=1.566e-09\PG=
C*V [C*(Li1F1)]\\@
SUPPORT THE RIGHT TO ARM BEARS!
(ADD A CLAWS TO THE BILL OF RIGHTS)
Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds.
SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE
REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS
STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM.
THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG
Job cpu time: 0 days 0 hours 0 minutes 11.9 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:00:32 2019.
Normal termination of Gaussian 09 at Mon Apr 1 15:09:19 2019.

265
G09/Mixed_core/Molecules/vdz/LiH.out
View File

@ -2,8 +2,8 @@
Input=LiH.inp
Output=LiH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39965.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39966.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2816.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2817.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
@ -76,21 +76,21 @@
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
26-Mar-2019
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 00:00:32 2019, MaxMem= 0 cpu: 0.0
Leave Link 1 at Wed Mar 27 13:45:07 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
@ -116,7 +116,7 @@
NQMom= -4.0100000 0.0000000
NMagM= 3.2564240 2.7928460
AtZNuc= 3.0000000 1.0000000
Leave Link 101 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 101 at Wed Mar 27 13:45:07 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 1 0 0.000000 0.000000 -1.210897
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
Leave Link 202 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 202 at Wed Mar 27 13:45:07 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -198,17 +198,17 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 301 at Wed Mar 27 13:45:07 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 10 1 4 4
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
Leave Link 302 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 302 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -226,7 +226,7 @@
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 401 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
@ -362,7 +362,7 @@
KE= 7.975630312462D+00 PE=-2.040675934916D+01 EE= 3.464167495713D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 502 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
@ -374,59 +374,51 @@
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.95D-04
Largest core mixing into a valence orbital is 9.30D-05
Largest valence mixing into a core orbital is 2.95D-04
Largest core mixing into a valence orbital is 9.30D-05
Range of M.O.s used for correlation: 2 19
NBasis= 19 NAE= 2 NBE= 2 NFC= 1 NFV= 0
NROrb= 18 NOA= 1 NOB= 1 NVA= 17 NVB= 17
Singles contribution to E2= -0.1958638665D-17
Leave Link 801 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.2
Range of M.O.s used for correlation: 1 19
NBasis= 19 NAE= 2 NBE= 2 NFC= 0 NFV= 0
NROrb= 19 NOA= 2 NOB= 2 NVA= 17 NVB= 17
Singles contribution to E2= -0.2003369026D-17
Leave Link 801 at Wed Mar 27 13:45:09 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 33384192
LASXX= 729 LTotXX= 729 LenRXX= 729
LTotAB= 939 MaxLAS= 3780 LenRXY= 3780
NonZer= 4212 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725405
ModeAB= 2 MOrb= 2 LenV= 33383877
LASXX= 1709 LTotXX= 1709 LenRXX= 1709
LTotAB= 2200 MaxLAS= 7980 LenRXY= 7980
NonZer= 8892 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 730585
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 1.
JobTyp=1 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 33384192
LASXX= 729 LTotXX= 729 LenRXX= 729
LTotAB= 825 MaxLAS= 3780 LenRXY= 3780
NonZer= 4212 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725405
ModeAB= 2 MOrb= 2 LenV= 33383877
LASXX= 1709 LTotXX= 1709 LenRXX= 7980
LTotAB= 1707 MaxLAS= 7980 LenRXY= 1707
NonZer= 8892 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 730583
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.1275108857D-01 E2= -0.2242826448D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1006355349D+01
E2 = -0.2242826448D-01 EUMP2 = -0.80061117610310D+01
alpha-alpha T2 = 0.7436973195D-05 E2= -0.2895729508D-04
alpha-beta T2 = 0.1281703782D-01 E2= -0.2272229485D-01
beta-beta T2 = 0.7436973195D-05 E2= -0.2895729508D-04
ANorm= 0.1006395505D+01
E2 = -0.2278020944D-01 EUMP2 = -0.80064637059913D+01
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80061117610D+01
Leave Link 804 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.1
E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80064637060D+01
Leave Link 804 at Wed Mar 27 13:45:09 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -441,107 +433,107 @@
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
MP4(R+Q)= 0.61198082D-02
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
MP4(R+Q)= 0.61224217D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 2.0569145D-03 conv= 1.00D-05.
RLE energy= -0.0221458804
E3= -0.58338235D-02 EROMP3= -0.80119455845D+01
E4(SDQ)= -0.16713770D-02 ROMP4(SDQ)= -0.80136169615D+01
Norm of the A-vectors is 2.1699043D-03 conv= 1.00D-05.
RLE energy= -0.0224942623
E3= -0.58328396D-02 EROMP3= -0.80122965455D+01
E4(SDQ)= -0.16691902D-02 ROMP4(SDQ)= -0.80139657357D+01
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.22142280E-01 E(Corr)= -8.0058257762
NORM(A)= 0.10061510D+01
DE(Corr)= -0.22490627E-01 E(Corr)= -8.0061741239
NORM(A)= 0.10061891D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.7436144D-02 conv= 1.00D-05.
RLE energy= -0.0229736134
DE(Corr)= -0.27901907E-01 E(CORR)= -8.0115854033 Delta=-5.76D-03
NORM(A)= 0.10066632D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.8694400D-02 conv= 1.00D-05.
RLE energy= -0.0232655479
DE(Corr)= -0.28248804E-01 E(CORR)= -8.0119323001 Delta=-5.76D-03
NORM(A)= 0.10066649D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.4142377D-02 conv= 1.00D-05.
RLE energy= -0.0240418098
DE(Corr)= -0.28157676E-01 E(CORR)= -8.0118411725 Delta=-2.56D-04
NORM(A)= 0.10074285D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.5383355D-02 conv= 1.00D-05.
RLE energy= -0.0244999635
DE(Corr)= -0.28487238E-01 E(CORR)= -8.0121707347 Delta=-2.38D-04
NORM(A)= 0.10075427D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.9593153D-02 conv= 1.00D-05.
RLE energy= -0.0345730683
DE(Corr)= -0.28516357E-01 E(CORR)= -8.0121998534 Delta=-3.59D-04
NORM(A)= 0.10183869D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.0054340D-02 conv= 1.00D-05.
RLE energy= -0.0316228267
DE(Corr)= -0.28897642E-01 E(CORR)= -8.0125811389 Delta=-4.10D-04
NORM(A)= 0.10143337D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.6950580D-02 conv= 1.00D-05.
RLE energy= -0.0285772986
DE(Corr)= -0.31957688E-01 E(CORR)= -8.0156411843 Delta=-3.44D-03
NORM(A)= 0.10115366D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.3872773D-03 conv= 1.00D-05.
RLE energy= -0.0287067448
DE(Corr)= -0.31242640E-01 E(CORR)= -8.0149261364 Delta=-2.34D-03
NORM(A)= 0.10113625D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.6964835D-03 conv= 1.00D-05.
RLE energy= -0.0307615831
DE(Corr)= -0.30024967E-01 E(CORR)= -8.0137084632 Delta= 1.93D-03
NORM(A)= 0.10140482D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.0901509D-02 conv= 1.00D-05.
RLE energy= -0.0311025538
DE(Corr)= -0.30301758E-01 E(CORR)= -8.0139852546 Delta= 9.41D-04
NORM(A)= 0.10140703D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.7304430D-04 conv= 1.00D-05.
RLE energy= -0.0307355991
DE(Corr)= -0.30747356E-01 E(CORR)= -8.0144308528 Delta=-7.22D-04
NORM(A)= 0.10139933D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.7394899D-04 conv= 1.00D-05.
RLE energy= -0.0310791151
DE(Corr)= -0.31090597E-01 E(CORR)= -8.0147740934 Delta=-7.89D-04
NORM(A)= 0.10140235D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.6019242D-05 conv= 1.00D-05.
RLE energy= -0.0307338098
DE(Corr)= -0.30735410E-01 E(CORR)= -8.0144189064 Delta= 1.19D-05
NORM(A)= 0.10139901D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 8.8560090D-05 conv= 1.00D-05.
RLE energy= -0.0310790328
DE(Corr)= -0.31080046E-01 E(CORR)= -8.0147635423 Delta= 1.06D-05
NORM(A)= 0.10140232D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.0739985D-05 conv= 1.00D-05.
RLE energy= -0.0307353718
DE(Corr)= -0.30734621E-01 E(CORR)= -8.0144181174 Delta= 7.89D-07
NORM(A)= 0.10139938D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 2.2252724D-05 conv= 1.00D-05.
RLE energy= -0.0310806628
DE(Corr)= -0.31079889E-01 E(CORR)= -8.0147633859 Delta= 1.56D-07
NORM(A)= 0.10140273D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.9581196D-06 conv= 1.00D-05.
RLE energy= -0.0307353918
DE(Corr)= -0.30735369E-01 E(CORR)= -8.0144188655 Delta=-7.48D-07
NORM(A)= 0.10139939D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 6.3479641D-06 conv= 1.00D-05.
RLE energy= -0.0310807389
DE(Corr)= -0.31080694E-01 E(CORR)= -8.0147641906 Delta=-8.05D-07
NORM(A)= 0.10140276D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.4248700D-06 conv= 1.00D-05.
RLE energy= -0.0307353810
DE(Corr)= -0.30735390E-01 E(CORR)= -8.0144188869 Delta=-2.14D-08
NORM(A)= 0.10139938D+01
CI/CC converged in 11 iterations to DelEn=-2.14D-08 Conv= 1.00D-07 ErrA1= 2.42D-06 Conv= 1.00D-05
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 2.5133087D-06 conv= 1.00D-05.
RLE energy= -0.0310807279
DE(Corr)= -0.31080738E-01 E(CORR)= -8.0147642347 Delta=-4.40D-08
NORM(A)= 0.10140275D+01
CI/CC converged in 11 iterations to DelEn=-4.40D-08 Conv= 1.00D-07 ErrA1= 2.51D-06 Conv= 1.00D-05
Largest amplitude= 5.38D-02
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.80144188869D+01
Time for triples= 0.40 seconds.
T4(CCSD)= -0.94822610D-05
T5(CCSD)= 0.23751002D-06
CCSD(T)= -0.80147734794D+01
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 1.1
Leave Link 913 at Wed Mar 27 13:45:13 2019, MaxMem= 33554432 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -922,18 +914,19 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1Li1\LOOS\26-Mar-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ve
rsion=ES64L-G09RevD.01\State=1-SG\HF=-7.9836835\MP2=-8.0061118\MP3=-8.
0119456\PUHF=-7.9836835\PMP2-0=-8.0061118\MP4SDQ=-8.013617\CCSD=-8.014
4189\CCSD(T)=-8.0144189\RMSD=8.824e-09\PG=C*V [C*(H1Li1)]\\@
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H1Li1\LOOS\27-Mar-2019\
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\
0,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.98368
35\MP2=-8.0064637\MP3=-8.0122965\PUHF=-7.9836835\PMP2-0=-8.0064637\MP4
SDQ=-8.0139657\CCSD=-8.0147642\CCSD(T)=-8.0147735\RMSD=8.824e-09\PG=C*
V [C*(H1Li1)]\\@
The chemist is a guest at the physicist's table and
frequently dines well.
-- Richard Bersohn
Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds.
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:00:36 2019.
ONE OF THE BENEFITS OF A COLLEGE EDUCATION
IS TO SHOW THE BOY ITS LITTLE AVAIL
EMERSON IN 'CULTURE'
Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 13:45:13 2019.

291
G09/Mixed_core/Molecules/vdz/Na2.out
View File

@ -2,8 +2,8 @@
Input=Na2.inp
Output=Na2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39998.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39999.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2838.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2839.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
@ -76,21 +76,21 @@
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
26-Mar-2019
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 00:03:00 2019, MaxMem= 0 cpu: 0.0
Leave Link 1 at Wed Mar 27 13:48:29 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
@ -116,7 +116,7 @@
NQMom= 10.4000000 10.4000000
NMagM= 2.2175200 2.2175200
AtZNuc= 11.0000000 11.0000000
Leave Link 101 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 11 0 0.000000 0.000000 -1.507479
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086
Leave Link 202 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 202 at Wed Mar 27 13:48:29 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -269,7 +269,7 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:03:00 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 301 at Wed Mar 27 13:48:30 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
@ -277,10 +277,10 @@
One-electron integral symmetry used in STVInt
NBasis= 36 RedAO= T EigKep= 5.17D-03 NBF= 9 1 4 4 1 9 4 4
NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 9 1 4 4 1 9 4 4
Leave Link 302 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 302 at Wed Mar 27 13:48:30 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Wed Mar 27 13:48:30 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -301,7 +301,7 @@
(PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
(SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 401 at Wed Mar 27 13:48:30 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
@ -437,7 +437,7 @@
KE= 3.237631256312D+02 PE=-8.223267296823D+02 EE= 1.536219603672D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:03:01 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 502 at Wed Mar 27 13:48:31 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
@ -452,56 +452,56 @@
ExpMin= 2.05D-02 ExpMax= 3.17D+04 ExpMxC= 1.08D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.05D-04
Largest core mixing into a valence orbital is 7.62D-05
Largest valence mixing into a core orbital is 1.05D-04
Largest core mixing into a valence orbital is 7.62D-05
Range of M.O.s used for correlation: 11 36
NBasis= 36 NAE= 11 NBE= 11 NFC= 10 NFV= 0
NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25
Singles contribution to E2= -0.4756456404D-17
Leave Link 801 at Tue Mar 26 00:03:02 2019, MaxMem= 33554432 cpu: 0.3
Largest valence mixing into a core orbital is 1.45D-05
Largest core mixing into a valence orbital is 1.40D-05
Largest valence mixing into a core orbital is 1.45D-05
Largest core mixing into a valence orbital is 1.40D-05
Range of M.O.s used for correlation: 3 36
NBasis= 36 NAE= 11 NBE= 11 NFC= 2 NFV= 0
NROrb= 34 NOA= 9 NOB= 9 NVA= 25 NVB= 25
Singles contribution to E2= -0.5078981717D-17
Leave Link 801 at Wed Mar 27 13:48:32 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 1 LenV= 33340300
LASXX= 1104 LTotXX= 1104 LenRXX= 2406
LTotAB= 1302 MaxLAS= 11128 LenRXY= 0
NonZer= 3510 LenScr= 720896 LnRSAI= 11128
LnScr1= 720896 LExtra= 0 Total= 1455326
ModeAB= 4 MOrb= 9 LenV= 33335764
LASXX= 18244 LTotXX= 18244 LenRXX= 40156
LTotAB= 21912 MaxLAS= 130968 LenRXY= 0
NonZer= 58400 LenScr= 720896 LnRSAI= 130968
LnScr1= 720896 LExtra= 0 Total= 1612916
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 1.
JobTyp=1 Pass 1: I= 1 to 9.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 1 LenV= 33340300
LASXX= 1104 LTotXX= 1104 LenRXX= 2296
LTotAB= 1192 MaxLAS= 11128 LenRXY= 0
NonZer= 3400 LenScr= 720896 LnRSAI= 11128
LnScr1= 720896 LExtra= 0 Total= 1455216
ModeAB= 4 MOrb= 9 LenV= 33335764
LASXX= 18244 LTotXX= 18244 LenRXX= 30070
LTotAB= 11826 MaxLAS= 130968 LenRXY= 0
NonZer= 48314 LenScr= 720896 LnRSAI= 130968
LnScr1= 720896 LExtra= 0 Total= 1602830
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
JobTyp=2 Pass 1: I= 1 to 9.
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.3228379599D-01 E2= -0.1726009130D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1016013679D+01
E2 = -0.1726009130D-01 EUMP2 = -0.32372131647077D+03
alpha-alpha T2 = 0.1805814606D-03 E2= -0.4990590959D-03
alpha-beta T2 = 0.3292015301D-01 E2= -0.1922392373D-01
beta-beta T2 = 0.1805814606D-03 E2= -0.4990590959D-03
ANorm= 0.1016504459D+01
E2 = -0.2022204192D-01 EUMP2 = -0.32372427842139D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.32370405638D+03 E(PMP2)= -0.32372131647D+03
Leave Link 804 at Tue Mar 26 00:03:02 2019, MaxMem= 33554432 cpu: 0.3
E(PUHF)= -0.32370405638D+03 E(PMP2)= -0.32372427842D+03
Leave Link 804 at Wed Mar 27 13:48:33 2019, MaxMem= 33554432 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 10 NFV= 0.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -516,119 +516,127 @@
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
MP4(R+Q)= 0.59089194D-02
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
MP4(R+Q)= 0.58397686D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 6.5605426D-03 conv= 1.00D-05.
RLE energy= -0.0167202967
E3= -0.53516981D-02 EROMP3= -0.32372666817D+03
E4(SDQ)= -0.21392798D-02 ROMP4(SDQ)= -0.32372880745D+03
Norm of the A-vectors is 8.1082795D-03 conv= 1.00D-05.
RLE energy= -0.0196367961
E3= -0.52370804D-02 EROMP3= -0.32372951550D+03
E4(SDQ)= -0.21676909D-02 ROMP4(SDQ)= -0.32373168319D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.16702870E-01 E(Corr)= -323.72075925
NORM(A)= 0.10149488D+01
DE(Corr)= -0.19619354E-01 E(Corr)= -323.72367573
NORM(A)= 0.10153645D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.3001532D-02 conv= 1.00D-05.
RLE energy= -0.0171260160
DE(Corr)= -0.21903125E-01 E(CORR)= -323.72595950 Delta=-5.20D-03
NORM(A)= 0.10157645D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.1157649D-01 conv= 1.00D-05.
RLE energy= -0.0200557424
DE(Corr)= -0.24695862E-01 E(CORR)= -323.72875224 Delta=-5.08D-03
NORM(A)= 0.10162191D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.0179781D-02 conv= 1.00D-05.
RLE energy= -0.0182271049
DE(Corr)= -0.22081815E-01 E(CORR)= -323.72613819 Delta=-1.79D-04
NORM(A)= 0.10182643D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.0492627D-01 conv= 1.00D-05.
RLE energy= -0.0274686094
DE(Corr)= -0.24889165E-01 E(CORR)= -323.72894554 Delta=-1.93D-04
NORM(A)= 0.10374603D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.2150541D-02 conv= 1.00D-05.
RLE energy= -0.0279255846
DE(Corr)= -0.22606855E-01 E(CORR)= -323.72666323 Delta=-5.25D-04
NORM(A)= 0.10521928D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.8188175D-02 conv= 1.00D-05.
RLE energy= -0.0247385046
DE(Corr)= -0.28241718E-01 E(CORR)= -323.73229810 Delta=-3.35D-03
NORM(A)= 0.10288294D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2605737D-02 conv= 1.00D-05.
RLE energy= -0.0267547366
DE(Corr)= -0.27052698E-01 E(CORR)= -323.73110908 Delta=-4.45D-03
NORM(A)= 0.10470664D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.1475725D-02 conv= 1.00D-05.
RLE energy= -0.0290836481
DE(Corr)= -0.27128157E-01 E(CORR)= -323.73118454 Delta= 1.11D-03
NORM(A)= 0.10451493D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.9654080D-03 conv= 1.00D-05.
RLE energy= -0.0263719422
DE(Corr)= -0.26538911E-01 E(CORR)= -323.73059529 Delta= 5.14D-04
NORM(A)= 0.10455260D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.4901727D-03 conv= 1.00D-05.
RLE energy= -0.0291491036
DE(Corr)= -0.29124114E-01 E(CORR)= -323.73318049 Delta=-2.00D-03
NORM(A)= 0.10454180D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.1806354D-04 conv= 1.00D-05.
RLE energy= -0.0263808404
DE(Corr)= -0.26374103E-01 E(CORR)= -323.73043048 Delta= 1.65D-04
NORM(A)= 0.10455848D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.5219771D-04 conv= 1.00D-05.
RLE energy= -0.0291428660
DE(Corr)= -0.29154572E-01 E(CORR)= -323.73321095 Delta=-3.05D-05
NORM(A)= 0.10453998D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 8.7361230D-05 conv= 1.00D-05.
RLE energy= -0.0263744695
DE(Corr)= -0.26378912E-01 E(CORR)= -323.73043529 Delta=-4.81D-06
NORM(A)= 0.10455560D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.5378347D-04 conv= 1.00D-05.
RLE energy= -0.0291599733
DE(Corr)= -0.29151852E-01 E(CORR)= -323.73320823 Delta= 2.72D-06
NORM(A)= 0.10454793D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.7410347D-05 conv= 1.00D-05.
RLE energy= -0.0263761911
DE(Corr)= -0.26375402E-01 E(CORR)= -323.73043178 Delta= 3.51D-06
NORM(A)= 0.10455643D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.0060294D-04 conv= 1.00D-05.
RLE energy= -0.0291594940
DE(Corr)= -0.29159592E-01 E(CORR)= -323.73321597 Delta=-7.74D-06
NORM(A)= 0.10454808D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.0358328D-05 conv= 1.00D-05.
RLE energy= -0.0263763942
DE(Corr)= -0.26376230E-01 E(CORR)= -323.73043261 Delta=-8.28D-07
NORM(A)= 0.10455658D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 3.0962731D-05 conv= 1.00D-05.
RLE energy= -0.0291597786
DE(Corr)= -0.29159652E-01 E(CORR)= -323.73321603 Delta=-5.99D-08
NORM(A)= 0.10454817D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.4227166D-06 conv= 1.00D-05.
RLE energy= -0.0263763474
DE(Corr)= -0.26376374E-01 E(CORR)= -323.73043275 Delta=-1.44D-07
NORM(A)= 0.10455656D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.6435046D-05 conv= 1.00D-05.
RLE energy= -0.0291596029
DE(Corr)= -0.29159711E-01 E(CORR)= -323.73321609 Delta=-5.86D-08
NORM(A)= 0.10454807D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.1155135D-06 conv= 1.00D-05.
RLE energy= -0.0263763401
DE(Corr)= -0.26376347E-01 E(CORR)= -323.73043273 Delta= 2.69D-08
NORM(A)= 0.10455656D+01
CI/CC converged in 12 iterations to DelEn= 2.69D-08 Conv= 1.00D-07 ErrA1= 1.12D-06 Conv= 1.00D-05
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 4.3767412D-06 conv= 1.00D-05.
RLE energy= -0.0291595819
DE(Corr)= -0.29159601E-01 E(CORR)= -323.73321598 Delta= 1.10D-07
NORM(A)= 0.10454805D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.8108790D-06 conv= 1.00D-05.
RLE energy= -0.0291595788
DE(Corr)= -0.29159582E-01 E(CORR)= -323.73321596 Delta= 1.95D-08
NORM(A)= 0.10454805D+01
CI/CC converged in 13 iterations to DelEn= 1.95D-08 Conv= 1.00D-07 ErrA1= 1.81D-06 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 11 11 12 12 -0.113569D+00
Largest amplitude= 1.14D-01
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.32373043273D+03
ABAB 11 11 12 12 -0.113091D+00
Largest amplitude= 1.13D-01
Time for triples= 60.66 seconds.
T4(CCSD)= -0.15791618D-03
T5(CCSD)= -0.26347498D-07
CCSD(T)= -0.32373337390D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:03:06 2019, MaxMem= 33554432 cpu: 1.8
Leave Link 913 at Wed Mar 27 13:50:40 2019, MaxMem= 33554432 cpu: 71.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -1596,20 +1604,17 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:03:06 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 601 at Wed Mar 27 13:50:41 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Na2\LOOS\26-Mar-2019\0\\
#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Vers
ion=ES64L-G09RevD.01\State=1-SGG\HF=-323.7040564\MP2=-323.7213165\MP3=
-323.7266682\PUHF=-323.7040564\PMP2-0=-323.7213165\MP4SDQ=-323.7288074
\CCSD=-323.7304327\CCSD(T)=-323.7304327\RMSD=4.304e-09\PG=D*H [C*(Na1.
Na1)]\\@
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Na2\LOOS\27-Mar-2019\0\
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0,
1\Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.7040
564\MP2=-323.7242784\MP3=-323.7295155\PUHF=-323.7040564\PMP2-0=-323.72
42784\MP4SDQ=-323.7316832\CCSD=-323.733216\CCSD(T)=-323.7333739\RMSD=4
.304e-09\PG=D*H [C*(Na1.Na1)]\\@
THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE;
ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C.
EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL
THE REST IS POETRY, IMAGINATION. -- MAX PLANCK
Job cpu time: 0 days 0 hours 0 minutes 3.4 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:03:06 2019.
NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH.
Job cpu time: 0 days 0 hours 1 minutes 14.8 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 13:50:41 2019.

278
G09/Mixed_core/Molecules/vdz/NaCl.out
View File

@ -2,8 +2,8 @@
Input=NaCl.inp
Output=NaCl.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-40000.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40001.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-36059.inp" -scrdir="./"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 36060.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
@ -76,21 +76,21 @@
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
26-Mar-2019
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
--------------------------------------------------
#p ROCCSD(T,Window=(7,0)) cc-pVDZ pop=full gfprint
--------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
8/5=-1,6=4,9=120000,10=91,37=7/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 00:03:06 2019, MaxMem= 0 cpu: 0.0
Leave Link 1 at Mon Apr 1 15:14:46 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
@ -116,7 +116,7 @@
NQMom= 10.4000000 -8.1650000
NMagM= 2.2175200 0.8218740
AtZNuc= 11.0000000 17.0000000
Leave Link 101 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 101 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 17 0 0.000000 0.000000 0.927443
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 6.5375350 6.5375350
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Leave Link 202 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -261,17 +261,17 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 301 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 36 RedAO= T EigKep= 5.47D-02 NBF= 18 2 8 8
NBsUse= 36 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 8 8
Leave Link 302 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 302 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Mon Apr 1 15:14:46 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -291,7 +291,7 @@
(DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA)
(DLTA) (PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Tue Mar 26 00:03:07 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 401 at Mon Apr 1 15:14:47 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
@ -440,7 +440,7 @@
KE= 6.214484917563D+02 PE=-1.570621048766D+03 EE= 2.858219457983D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Mar 26 00:03:08 2019, MaxMem= 33554432 cpu: 0.3
Leave Link 502 at Mon Apr 1 15:14:47 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
@ -452,59 +452,52 @@
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.05D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 3.64D-04
Largest core mixing into a valence orbital is 3.50D-04
Largest valence mixing into a core orbital is 3.64D-04
Largest core mixing into a valence orbital is 3.50D-04
Range of M.O.s used for correlation: 11 36
NBasis= 36 NAE= 14 NBE= 14 NFC= 10 NFV= 0
NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22
Singles contribution to E2= -0.2383498795D-16
Leave Link 801 at Tue Mar 26 00:03:08 2019, MaxMem= 33554432 cpu: 0.3
Range of M.O.s used for correlation: 7 36
NBasis= 36 NAE= 14 NBE= 14 NFC= 6 NFV= 0
NROrb= 30 NOA= 8 NOB= 8 NVA= 22 NVB= 22
Singles contribution to E2= -0.2410320652D-16
Leave Link 801 at Mon Apr 1 15:14:47 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33342433
LASXX= 7805 LTotXX= 7805 LenRXX= 7805
LTotAB= 9237 MaxLAS= 77064 LenRXY= 77064
NonZer= 82056 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 805765
ModeAB= 2 MOrb= 8 LenV= 33340233
LASXX= 21838 LTotXX= 21838 LenRXX= 21838
LTotAB= 26576 MaxLAS= 177840 LenRXY= 177840
NonZer= 189360 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 920574
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
JobTyp=1 Pass 1: I= 1 to 8.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 4 LenV= 33342433
LASXX= 7805 LTotXX= 7805 LenRXX= 77064
LTotAB= 6635 MaxLAS= 77064 LenRXY= 6635
NonZer= 82056 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 804595
ModeAB= 2 MOrb= 8 LenV= 33340233
LASXX= 21838 LTotXX= 21838 LenRXX= 177840
LTotAB= 14368 MaxLAS= 177840 LenRXY= 14368
NonZer= 189360 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 913104
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
JobTyp=2 Pass 1: I= 1 to 8.
(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 = 0.7324189965D-02 E2= -0.1912580595D-01
alpha-beta T2 = 0.3882410243D-01 E2= -0.1027059822D+00
beta-beta T2 = 0.7324189965D-02 E2= -0.1912580595D-01
ANorm= 0.1026388076D+01
E2 = -0.1409575941D+00 EUMP2 = -0.62157457514478D+03
alpha-alpha T2 = 0.7372364864D-02 E2= -0.1929533330D-01
alpha-beta T2 = 0.3903031417D-01 E2= -0.1034598246D+00
beta-beta T2 = 0.7372364864D-02 E2= -0.1929533330D-01
ANorm= 0.1026535457D+01
E2 = -0.1420504912D+00 EUMP2 = -0.62157566804194D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.62143361755D+03 E(PMP2)= -0.62157457514D+03
Leave Link 804 at Tue Mar 26 00:03:09 2019, MaxMem= 33554432 cpu: 0.6
E(PUHF)= -0.62143361755D+03 E(PMP2)= -0.62157566804D+03
Leave Link 804 at Mon Apr 1 15:14:48 2019, MaxMem= 33554432 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 10 NFV= 0.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -519,115 +512,115 @@
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= 0.13992550D-01
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
MP4(R+Q)= 0.13932715D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.1751047D-02 conv= 1.00D-05.
RLE energy= -0.1386965431
E3= -0.11694639D-01 EROMP3= -0.62158626978D+03
E4(SDQ)= -0.58975898D-04 ROMP4(SDQ)= -0.62158632876D+03
Norm of the A-vectors is 2.2771188D-02 conv= 1.00D-05.
RLE energy= -0.1397810300
E3= -0.11626408D-01 EROMP3= -0.62158729445D+03
E4(SDQ)= -0.83029553D-04 ROMP4(SDQ)= -0.62158737748D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.13865968 E(Corr)= -621.57227723
NORM(A)= 0.10254601D+01
DE(Corr)= -0.13974418 E(Corr)= -621.57336173
NORM(A)= 0.10256040D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.2110791D-01 conv= 1.00D-05.
RLE energy= -0.1434423958
DE(Corr)= -0.15023242 E(CORR)= -621.58384997 Delta=-1.16D-02
NORM(A)= 0.10271845D+01
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.3659792D-01 conv= 1.00D-05.
RLE energy= -0.1441728728
DE(Corr)= -0.15124860 E(CORR)= -621.58486615 Delta=-1.15D-02
NORM(A)= 0.10271967D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.3039919D-02 conv= 1.00D-05.
RLE energy= -0.1435885481
DE(Corr)= -0.15099832 E(CORR)= -621.58461587 Delta=-7.66D-04
NORM(A)= 0.10273652D+01
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 9.5317090D-02 conv= 1.00D-05.
RLE energy= -0.1448943598
DE(Corr)= -0.15197371 E(CORR)= -621.58559126 Delta=-7.25D-04
NORM(A)= 0.10276033D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.1146164D-02 conv= 1.00D-05.
RLE energy= -0.1520704870
DE(Corr)= -0.15108401 E(CORR)= -621.58470156 Delta=-8.57D-05
NORM(A)= 0.10314842D+01
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 8.9407862D-02 conv= 1.00D-05.
RLE energy= -0.1534213904
DE(Corr)= -0.15215090 E(CORR)= -621.58576845 Delta=-1.77D-04
NORM(A)= 0.10318004D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.3638204D-03 conv= 1.00D-05.
RLE energy= -0.1540729240
DE(Corr)= -0.15266025 E(CORR)= -621.58627780 Delta=-1.58D-03
NORM(A)= 0.10327287D+01
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 7.8824935D-03 conv= 1.00D-05.
RLE energy= -0.1543979708
DE(Corr)= -0.15376404 E(CORR)= -621.58738159 Delta=-1.61D-03
NORM(A)= 0.10324674D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1502496D-02 conv= 1.00D-05.
RLE energy= -0.1527989086
DE(Corr)= -0.15303002 E(CORR)= -621.58664757 Delta=-3.70D-04
NORM(A)= 0.10320337D+01
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 6.2934942D-03 conv= 1.00D-05.
RLE energy= -0.1538509900
DE(Corr)= -0.15395005 E(CORR)= -621.58756760 Delta=-1.86D-04
NORM(A)= 0.10321953D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 8.5768619D-04 conv= 1.00D-05.
RLE energy= -0.1528000471
DE(Corr)= -0.15279903 E(CORR)= -621.58641658 Delta= 2.31D-04
NORM(A)= 0.10320485D+01
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 9.1649247D-04 conv= 1.00D-05.
RLE energy= -0.1538513905
DE(Corr)= -0.15385048 E(CORR)= -621.58746803 Delta= 9.96D-05
NORM(A)= 0.10322094D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.9339281D-04 conv= 1.00D-05.
RLE energy= -0.1528013907
DE(Corr)= -0.15280101 E(CORR)= -621.58641856 Delta=-1.98D-06
NORM(A)= 0.10320517D+01
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 3.4124798D-04 conv= 1.00D-05.
RLE energy= -0.1538522657
DE(Corr)= -0.15385210 E(CORR)= -621.58746965 Delta=-1.62D-06
NORM(A)= 0.10322122D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.4233085D-04 conv= 1.00D-05.
RLE energy= -0.1528012446
DE(Corr)= -0.15280129 E(CORR)= -621.58641884 Delta=-2.81D-07
NORM(A)= 0.10320515D+01
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.6123264D-04 conv= 1.00D-05.
RLE energy= -0.1538520934
DE(Corr)= -0.15385222 E(CORR)= -621.58746977 Delta=-1.18D-07
NORM(A)= 0.10322119D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.1879368D-05 conv= 1.00D-05.
RLE energy= -0.1528013106
DE(Corr)= -0.15280118 E(CORR)= -621.58641873 Delta= 1.08D-07
NORM(A)= 0.10320519D+01
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 5.7574907D-05 conv= 1.00D-05.
RLE energy= -0.1538523127
DE(Corr)= -0.15385212 E(CORR)= -621.58746967 Delta= 1.02D-07
NORM(A)= 0.10322124D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.6724986D-05 conv= 1.00D-05.
RLE energy= -0.1528012682
DE(Corr)= -0.15280130 E(CORR)= -621.58641885 Delta=-1.20D-07
NORM(A)= 0.10320516D+01
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 1.8427859D-05 conv= 1.00D-05.
RLE energy= -0.1538522323
DE(Corr)= -0.15385226 E(CORR)= -621.58746981 Delta=-1.43D-07
NORM(A)= 0.10322121D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 5.0974019D-06 conv= 1.00D-05.
RLE energy= -0.1528012843
DE(Corr)= -0.15280128 E(CORR)= -621.58641883 Delta= 2.86D-08
NORM(A)= 0.10320516D+01
CI/CC converged in 12 iterations to DelEn= 2.86D-08 Conv= 1.00D-07 ErrA1= 5.10D-06 Conv= 1.00D-05
Largest amplitude= 3.94D-02
Time for triples= 2.92 seconds.
T4(CCSD)= -0.22162649D-02
T5(CCSD)= 0.57575143D-04
CCSD(T)= -0.62158857752D+03
DD1Dir will call FoFMem 1 times, MxPair= 184
NAB= 64 NAA= 28 NBB= 28.
Norm of the A-vectors is 5.6301936D-06 conv= 1.00D-05.
RLE energy= -0.1538522448
DE(Corr)= -0.15385223 E(CORR)= -621.58746979 Delta= 2.50D-08
NORM(A)= 0.10322121D+01
CI/CC converged in 12 iterations to DelEn= 2.50D-08 Conv= 1.00D-07 ErrA1= 5.63D-06 Conv= 1.00D-05
Largest amplitude= 3.93D-02
Time for triples= 9.89 seconds.
T4(CCSD)= -0.22508671D-02
T5(CCSD)= 0.58072649D-04
CCSD(T)= -0.62158966258D+03
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 6.0
Leave Link 913 at Mon Apr 1 15:15:48 2019, MaxMem= 33554432 cpu: 13.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -1590,19 +1583,18 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:03:23 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 601 at Mon Apr 1 15:15:48 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Cl1Na1\LOOS\26-Mar-2019\
0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2.3607642\\V
ersion=ES64L-G09RevD.01\State=1-SG\HF=-621.4336176\MP2=-621.5745751\MP
3=-621.5862698\PUHF=-621.4336176\PMP2-0=-621.5745751\MP4SDQ=-621.58632
88\CCSD=-621.5864188\CCSD(T)=-621.5885775\RMSD=2.408e-09\PG=C*V [C*(Na
1Cl1)]\\@
1\1\GINC-LCPQ-CURIE\SP\ROCCSD(T)-RW\CC-pVDZ\Cl1Na1\LOOS\01-Apr-2019\0\
\#p ROCCSD(T,Window=(7,0)) cc-pVDZ pop=full gfprint\\G2\\0,1\Na\Cl,1,2
.3607642\\Version=ES64L-G09RevD.01\State=1-SG\HF=-621.4336176\MP2=-621
.575668\MP3=-621.5872944\PUHF=-621.4336176\PMP2-0=-621.575668\MP4SDQ=-
621.5873775\CCSD=-621.5874698\CCSD(T)=-621.5896626\RMSD=2.408e-09\PG=C
*V [C*(Na1Cl1)]\\@
IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS,
BUT TO BREAK UP BOTH, AND MAKE NEW ONES.
-- A. LINCOLN (1848)
Job cpu time: 0 days 0 hours 0 minutes 8.1 seconds.
UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED.
-- CONFUCIUS
Job cpu time: 0 days 0 hours 0 minutes 15.6 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:03:23 2019.
Normal termination of Gaussian 09 at Mon Apr 1 15:15:48 2019.

1636
G09/Mixed_core/Molecules/vqz/LiF.out
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File diff suppressed because it is too large Load Diff

BIN
G09/Mixed_core/Molecules/vqz/Mixed_core.tgz Normal file
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Binary file not shown.

1317
G09/Mixed_core/Molecules/vqz/NaCl.out
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8
G09/Mixed_core/Molecules/vqz/copy.sh Executable file
View File

@ -0,0 +1,8 @@
for i in NaCl LiF
do
for j in vdz vtz vqz
do
cp Mixed_core/${j}/${i}.out ../${j}/
done
done

266
G09/Mixed_core/Molecules/vtz/BeH.out
View File

@ -2,8 +2,8 @@
Input=BeH.inp
Output=BeH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-187770.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 187771.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-47613.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 47614.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
@ -76,21 +76,21 @@
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
26-Mar-2019
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Mar 26 10:58:33 2019, MaxMem= 0 cpu: 0.0
Leave Link 1 at Wed Mar 27 13:21:41 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
@ -116,7 +116,7 @@
NQMom= 5.2880000 0.0000000
NMagM= -1.1779000 2.7928460
AtZNuc= 4.0000000 1.0000000
Leave Link 101 at Tue Mar 26 10:58:33 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 101 at Wed Mar 27 13:21:42 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 1 0 0.000000 0.000000 -1.075046
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
Leave Link 202 at Tue Mar 26 10:58:33 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 202 at Wed Mar 27 13:21:42 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -214,17 +214,17 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Tue Mar 26 10:58:34 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 301 at Wed Mar 27 13:21:42 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 44 RedAO= T EigKep= 1.21D-02 NBF= 20 4 10 10
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
Leave Link 302 at Tue Mar 26 10:58:34 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 302 at Wed Mar 27 13:21:43 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 10:58:35 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Wed Mar 27 13:21:43 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
@ -245,7 +245,7 @@
(SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (PI) (PI) (SG)
The electronic state of the initial guess is 2-SG.
Leave Link 401 at Tue Mar 26 10:58:35 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 401 at Wed Mar 27 13:21:43 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
@ -422,7 +422,7 @@
KE= 1.514907235852D+01 PE=-3.793262457815D+01 EE= 6.056330809826D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Tue Mar 26 10:58:37 2019, MaxMem= 33554432 cpu: 0.3
Leave Link 502 at Wed Mar 27 13:21:46 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
@ -434,59 +434,51 @@
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 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 4.74D-04
Largest core mixing into a valence orbital is 7.25D-05
Largest valence mixing into a core orbital is 4.99D-04
Largest core mixing into a valence orbital is 6.28D-05
Range of M.O.s used for correlation: 2 44
NBasis= 44 NAE= 3 NBE= 2 NFC= 1 NFV= 0
NROrb= 43 NOA= 2 NOB= 1 NVA= 41 NVB= 42
Singles contribution to E2= -0.1435355602D-03
Leave Link 801 at Tue Mar 26 10:58:38 2019, MaxMem= 33554432 cpu: 0.3
Range of M.O.s used for correlation: 1 44
NBasis= 44 NAE= 3 NBE= 2 NFC= 0 NFV= 0
NROrb= 44 NOA= 3 NOB= 2 NVA= 41 NVB= 42
Singles contribution to E2= -0.1497116842D-03
Leave Link 801 at Wed Mar 27 13:21:47 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 2 LenV= 33296402
LASXX= 19919 LTotXX= 19919 LenRXX= 19919
LTotAB= 22078 MaxLAS= 109650 LenRXY= 109650
NonZer= 118680 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 850465
ModeAB= 2 MOrb= 3 LenV= 33295682
LASXX= 31848 LTotXX= 31848 LenRXX= 31848
LTotAB= 35370 MaxLAS= 168300 LenRXY= 168300
NonZer= 182160 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 921044
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 2.
JobTyp=1 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 33296402
LASXX= 10110 LTotXX= 10110 LenRXX= 54825
LTotAB= 10059 MaxLAS= 54825 LenRXY= 10059
NonZer= 59340 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 785780
ModeAB= 2 MOrb= 2 LenV= 33295682
LASXX= 21586 LTotXX= 21586 LenRXX= 112200
LTotAB= 20391 MaxLAS= 112200 LenRXY= 20391
NonZer= 121440 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 853487
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.8953146022D-03 E2= -0.1500133132D-02
alpha-beta T2 = 0.1404460372D-01 E2= -0.3143371557D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1007525942D+01
E2 = -0.3307738426D-01 EUMP2 = -0.15185140817836D+02
alpha-alpha T2 = 0.9573670567D-03 E2= -0.1950193256D-02
alpha-beta T2 = 0.1461053001D-01 E2= -0.3753703344D-01
beta-beta T2 = 0.2471634161D-04 E2= -0.1828693019D-03
ANorm= 0.1007850319D+01
E2 = -0.3981980768D-01 EUMP2 = -0.15191883241252D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.15152063434D+02 E(PMP2)= -0.15185140818D+02
Leave Link 804 at Tue Mar 26 10:58:39 2019, MaxMem= 33554432 cpu: 0.5
E(PUHF)= -0.15152063434D+02 E(PMP2)= -0.15191883241D+02
Leave Link 804 at Wed Mar 27 13:21:47 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -501,107 +493,107 @@
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
MP4(R+Q)= 0.74252182D-02
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
MP4(R+Q)= 0.78255973D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 4.0431244D-03 conv= 1.00D-05.
RLE energy= -0.0325919194
E3= -0.69297060D-02 EROMP3= -0.15192070524D+02
E4(SDQ)= -0.19134566D-02 ROMP4(SDQ)= -0.15193983980D+02
Norm of the A-vectors is 4.3407546D-03 conv= 1.00D-05.
RLE energy= -0.0393044298
E3= -0.73007830D-02 EROMP3= -0.15199184024D+02
E4(SDQ)= -0.19278353D-02 ROMP4(SDQ)= -0.15201111859D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.32584518E-01 E(Corr)= -15.184647951
NORM(A)= 0.10072494D+01
DE(Corr)= -0.39297522E-01 E(Corr)= -15.191360955
NORM(A)= 0.10075613D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 5.9073212D-02 conv= 1.00D-05.
RLE energy= -0.0330347838
DE(Corr)= -0.39404523E-01 E(CORR)= -15.191467956 Delta=-6.82D-03
NORM(A)= 0.10075005D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 6.4010359D-02 conv= 1.00D-05.
RLE energy= -0.0398411997
DE(Corr)= -0.46483962E-01 E(CORR)= -15.198547396 Delta=-7.19D-03
NORM(A)= 0.10078507D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 5.6792407D-02 conv= 1.00D-05.
RLE energy= -0.0354350221
DE(Corr)= -0.39543870E-01 E(CORR)= -15.191607304 Delta=-1.39D-04
NORM(A)= 0.10090769D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 6.1032090D-02 conv= 1.00D-05.
RLE energy= -0.0433473630
DE(Corr)= -0.46646676E-01 E(CORR)= -15.198710110 Delta=-1.63D-04
NORM(A)= 0.10101230D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 4.3783833D-02 conv= 1.00D-05.
RLE energy= -0.0452285263
DE(Corr)= -0.40356754E-01 E(CORR)= -15.192420188 Delta=-8.13D-04
NORM(A)= 0.10192494D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 4.1000433D-02 conv= 1.00D-05.
RLE energy= -0.0546172201
DE(Corr)= -0.47790726E-01 E(CORR)= -15.199854160 Delta=-1.14D-03
NORM(A)= 0.10221934D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.2491750D-02 conv= 1.00D-05.
RLE energy= -0.0455820605
DE(Corr)= -0.43794502E-01 E(CORR)= -15.195857935 Delta=-3.44D-03
NORM(A)= 0.10200313D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 2.6682578D-02 conv= 1.00D-05.
RLE energy= -0.0518056092
DE(Corr)= -0.51607171E-01 E(CORR)= -15.203670604 Delta=-3.82D-03
NORM(A)= 0.10189426D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.4285132D-02 conv= 1.00D-05.
RLE energy= -0.0430608059
DE(Corr)= -0.43936621E-01 E(CORR)= -15.196000054 Delta=-1.42D-04
NORM(A)= 0.10168467D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 9.7489613D-03 conv= 1.00D-05.
RLE energy= -0.0501681274
DE(Corr)= -0.50705138E-01 E(CORR)= -15.202768571 Delta= 9.02D-04
NORM(A)= 0.10170862D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 3.1904070D-04 conv= 1.00D-05.
RLE energy= -0.0431027573
DE(Corr)= -0.43077357E-01 E(CORR)= -15.195140791 Delta= 8.59D-04
NORM(A)= 0.10169328D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 2.6652820D-04 conv= 1.00D-05.
RLE energy= -0.0501847045
DE(Corr)= -0.50172003E-01 E(CORR)= -15.202235437 Delta= 5.33D-04
NORM(A)= 0.10171228D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.2850041D-04 conv= 1.00D-05.
RLE energy= -0.0430906479
DE(Corr)= -0.43095480E-01 E(CORR)= -15.195158914 Delta=-1.81D-05
NORM(A)= 0.10169115D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.1816517D-04 conv= 1.00D-05.
RLE energy= -0.0501746689
DE(Corr)= -0.50179125E-01 E(CORR)= -15.202242559 Delta=-7.12D-06
NORM(A)= 0.10171045D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.9950324D-05 conv= 1.00D-05.
RLE energy= -0.0430905129
DE(Corr)= -0.43090811E-01 E(CORR)= -15.195154244 Delta= 4.67D-06
NORM(A)= 0.10169099D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 3.2436547D-05 conv= 1.00D-05.
RLE energy= -0.0501755935
DE(Corr)= -0.50175169E-01 E(CORR)= -15.202238602 Delta= 3.96D-06
NORM(A)= 0.10171057D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 7.0750738D-06 conv= 1.00D-05.
RLE energy= -0.0430904523
DE(Corr)= -0.43090482E-01 E(CORR)= -15.195153916 Delta= 3.29D-07
NORM(A)= 0.10169097D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 8.3143096D-06 conv= 1.00D-05.
RLE energy= -0.0501754377
DE(Corr)= -0.50175435E-01 E(CORR)= -15.202238869 Delta=-2.66D-07
NORM(A)= 0.10171059D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.0425964D-06 conv= 1.00D-05.
RLE energy= -0.0430904881
DE(Corr)= -0.43090459E-01 E(CORR)= -15.195153893 Delta= 2.30D-08
NORM(A)= 0.10169098D+01
CI/CC converged in 11 iterations to DelEn= 2.30D-08 Conv= 1.00D-07 ErrA1= 2.04D-06 Conv= 1.00D-05
Largest amplitude= 3.46D-02
Time for triples= 1.14 seconds.
T4(CCSD)= -0.52966827D-03
T5(CCSD)= -0.26208482D-05
CCSD(T)= -0.15195686182D+02
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.9672827D-06 conv= 1.00D-05.
RLE energy= -0.0501754657
DE(Corr)= -0.50175443E-01 E(CORR)= -15.202238876 Delta=-7.67D-09
NORM(A)= 0.10171060D+01
CI/CC converged in 11 iterations to DelEn=-7.67D-09 Conv= 1.00D-07 ErrA1= 1.97D-06 Conv= 1.00D-05
Largest amplitude= 3.43D-02
Time for triples= 6.27 seconds.
T4(CCSD)= -0.60478478D-03
T5(CCSD)= 0.53767174D-07
CCSD(T)= -0.15202843607D+02
Discarding MO integrals.
Leave Link 913 at Tue Mar 26 10:59:05 2019, MaxMem= 33554432 cpu: 2.6
Leave Link 913 at Wed Mar 27 13:24:19 2019, MaxMem= 33554432 cpu: 8.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -1900,18 +1892,18 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 10:59:06 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 601 at Wed Mar 27 13:24:20 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Be1H1(2)\LOOS\26-Mar-2019
\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\\
Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1520634\MP2=-15.1851408\MP3
=-15.1920705\PUHF=-15.1520634\PMP2-0=-15.1851408\MP4SDQ=-15.193984\CCS
D=-15.1951539\CCSD(T)=-15.1956862\RMSD=2.406e-09\PG=C*V [C*(H1Be1)]\\@
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Be1H1(2)\LOOS\27-Mar-201
9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2
\\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.15
20634\MP2=-15.1918832\MP3=-15.199184\PUHF=-15.1520634\PMP2-0=-15.19188
32\MP4SDQ=-15.2011119\CCSD=-15.2022389\CCSD(T)=-15.2028436\RMSD=2.406e
-09\PG=C*V [C*(H1Be1)]\\@
THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS.
-- ZIGGY
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds.
File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 10:59:06 2019.
Everywhere is walking distance if you have the time.
-- Steven Wright
Job cpu time: 0 days 0 hours 0 minutes 10.9 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 13:24:20 2019.

326
G09/Mixed_core/Molecules/vtz/Li2.out
View File

@ -2,8 +2,8 @@
Input=Li2.inp
Output=Li2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192878.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192879.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-639.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 640.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
@ -78,19 +78,19 @@
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 03:51:37 2019, MaxMem= 0 cpu: 0.0
Leave Link 1 at Wed Mar 27 19:34:53 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
@ -116,7 +116,7 @@
NQMom= -4.0100000 -4.0100000
NMagM= 3.2564240 3.2564240
AtZNuc= 3.0000000 3.0000000
Leave Link 101 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 101 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 3 0 0.000000 0.000000 -1.360640
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897
Leave Link 202 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 202 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -243,7 +243,7 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 301 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
@ -251,10 +251,10 @@
One-electron integral symmetry used in STVInt
NBasis= 60 RedAO= T EigKep= 1.89D-03 NBF= 13 3 7 7 3 13 7 7
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7
Leave Link 302 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 302 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -278,7 +278,7 @@
(PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG)
(PIG) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 401 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
@ -414,7 +414,7 @@
KE= 1.488009548978D+01 PE=-3.794614973037D+01 EE= 6.444339571555D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 03:51:38 2019, MaxMem= 33554432 cpu: 0.3
Leave Link 502 at Wed Mar 27 19:34:55 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
@ -426,59 +426,51 @@
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 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 6.20D-04
Largest core mixing into a valence orbital is 2.59D-04
Largest valence mixing into a core orbital is 6.20D-04
Largest core mixing into a valence orbital is 2.59D-04
Range of M.O.s used for correlation: 3 60
NBasis= 60 NAE= 3 NBE= 3 NFC= 2 NFV= 0
NROrb= 58 NOA= 1 NOB= 1 NVA= 57 NVB= 57
Singles contribution to E2= -0.2968453360D-16
Leave Link 801 at Wed Mar 27 03:51:38 2019, MaxMem= 33554432 cpu: 0.3
Range of M.O.s used for correlation: 1 60
NBasis= 60 NAE= 3 NBE= 3 NFC= 0 NFV= 0
NROrb= 60 NOA= 3 NOB= 3 NVA= 57 NVB= 57
Singles contribution to E2= -0.3020438345D-16
Leave Link 801 at Wed Mar 27 19:34:55 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 1 LenV= 33258778
LASXX= 12354 LTotXX= 12354 LenRXX= 25626
LTotAB= 13272 MaxLAS= 82824 LenRXY= 0
NonZer= 37980 LenScr= 720896 LnRSAI= 82824
LnScr1= 720896 LExtra= 0 Total= 1550242
ModeAB= 4 MOrb= 3 LenV= 33256828
LASXX= 40701 LTotXX= 40701 LenRXX= 84525
LTotAB= 43824 MaxLAS= 257040 LenRXY= 0
NonZer= 125226 LenScr= 720896 LnRSAI= 257040
LnScr1= 720896 LExtra= 0 Total= 1783357
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 1.
JobTyp=1 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 1 LenV= 33258778
LASXX= 12354 LTotXX= 12354 LenRXX= 25124
LTotAB= 12770 MaxLAS= 82824 LenRXY= 0
NonZer= 37478 LenScr= 720896 LnRSAI= 82824
LnScr1= 720896 LExtra= 0 Total= 1549740
ModeAB= 4 MOrb= 3 LenV= 33256828
LASXX= 40701 LTotXX= 40701 LenRXX= 79786
LTotAB= 39085 MaxLAS= 257040 LenRXY= 0
NonZer= 120487 LenScr= 720896 LnRSAI= 257040
LnScr1= 720896 LExtra= 0 Total= 1778618
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
JobTyp=2 Pass 1: I= 1 to 3.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.3357676797D-01 E2= -0.2099073350D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1016649776D+01
E2 = -0.2099073350D-01 EUMP2 = -0.14892574910690D+02
alpha-alpha T2 = 0.5255948368D-04 E2= -0.1850568031D-03
alpha-beta T2 = 0.3618685446D-01 E2= -0.4418934937D-01
beta-beta T2 = 0.5255948368D-04 E2= -0.1850568031D-03
ANorm= 0.1017984270D+01
E2 = -0.4455946297D-01 EUMP2 = -0.14916143640164D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.14871584177D+02 E(PMP2)= -0.14892574911D+02
Leave Link 804 at Wed Mar 27 03:51:39 2019, MaxMem= 33554432 cpu: 0.5
E(PUHF)= -0.14871584177D+02 E(PMP2)= -0.14916143640D+02
Leave Link 804 at Wed Mar 27 19:34:56 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -493,123 +485,155 @@
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
MP4(R+Q)= 0.62619947D-02
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
MP4(R+Q)= 0.98542269D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 7.3084034D-03 conv= 1.00D-05.
RLE energy= -0.0203088287
E3= -0.55571937D-02 EROMP3= -0.14898132104D+02
E4(SDQ)= -0.26155913D-02 ROMP4(SDQ)= -0.14900747696D+02
Norm of the A-vectors is 8.7818583D-03 conv= 1.00D-05.
RLE energy= -0.0437535863
E3= -0.90335072D-02 EROMP3= -0.14925177147D+02
E4(SDQ)= -0.31101068D-02 ROMP4(SDQ)= -0.14928287254D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20285933E-01 E(Corr)= -14.891870110
NORM(A)= 0.10154497D+01
DE(Corr)= -0.43738743E-01 E(Corr)= -14.915322920
NORM(A)= 0.10166337D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.4000135D-02 conv= 1.00D-05.
RLE energy= -0.0206644413
DE(Corr)= -0.25661377E-01 E(CORR)= -14.897245554 Delta=-5.38D-03
NORM(A)= 0.10161338D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 9.6010320D-02 conv= 1.00D-05.
RLE energy= -0.0452530028
DE(Corr)= -0.52567727E-01 E(CORR)= -14.924151904 Delta=-8.83D-03
NORM(A)= 0.10184381D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.1765922D-02 conv= 1.00D-05.
RLE energy= -0.0231878434
DE(Corr)= -0.25850233E-01 E(CORR)= -14.897434410 Delta=-1.89D-04
NORM(A)= 0.10217223D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 8.7114136D-02 conv= 1.00D-05.
RLE energy= -0.0473288485
DE(Corr)= -0.53140967E-01 E(CORR)= -14.924725144 Delta=-5.73D-04
NORM(A)= 0.10219609D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.6038271D-02 conv= 1.00D-05.
RLE energy= 0.0111493729
DE(Corr)= -0.27154883E-01 E(CORR)= -14.898739060 Delta=-1.30D-03
NORM(A)= 0.10584579D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 7.4512243D-02 conv= 1.00D-05.
RLE energy= -1.1279667221
DE(Corr)= -0.54026071E-01 E(CORR)= -14.925610249 Delta=-8.85D-04
NORM(A)= 0.13448906D+02
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.4224470D-01 conv= 1.00D-05.
RLE energy= -0.0244204868
DE(Corr)= -0.65273820E-02 E(CORR)= -14.878111559 Delta= 2.06D-02
NORM(A)= 0.10253130D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 3.0053860D+01 conv= 1.00D-05.
RLE energy= -0.0337672041
DE(Corr)= 1.7417219 E(CORR)= -13.129862270 Delta= 1.80D+00
NORM(A)= 0.10086535D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.7750403D-02 conv= 1.00D-05.
RLE energy= -0.0326320391
DE(Corr)= -0.27863860E-01 E(CORR)= -14.899448037 Delta=-2.13D-02
NORM(A)= 0.10555031D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.5446217D-01 conv= 1.00D-05.
RLE energy= -0.0549846976
DE(Corr)= -0.48412787E-01 E(CORR)= -14.919996964 Delta=-1.79D+00
NORM(A)= 0.10352605D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.9380416D-03 conv= 1.00D-05.
RLE energy= -0.0315441708
DE(Corr)= -0.32103358E-01 E(CORR)= -14.903687535 Delta=-4.24D-03
NORM(A)= 0.10504141D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.9799526D-02 conv= 1.00D-05.
RLE energy= -0.0552389587
DE(Corr)= -0.57082374E-01 E(CORR)= -14.928666551 Delta=-8.67D-03
NORM(A)= 0.10361667D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.8894627D-04 conv= 1.00D-05.
RLE energy= -0.0316037335
DE(Corr)= -0.31561198E-01 E(CORR)= -14.903145376 Delta= 5.42D-04
NORM(A)= 0.10506980D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.7923228D-02 conv= 1.00D-05.
RLE energy= -0.0558263479
DE(Corr)= -0.57210912E-01 E(CORR)= -14.928795090 Delta=-1.29D-04
NORM(A)= 0.10382370D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.2323330D-04 conv= 1.00D-05.
RLE energy= -0.0316087203
DE(Corr)= -0.31595469E-01 E(CORR)= -14.903179646 Delta=-3.43D-05
NORM(A)= 0.10507140D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.3741075D-02 conv= 1.00D-05.
RLE energy= -0.0580542052
DE(Corr)= -0.57497786E-01 E(CORR)= -14.929081964 Delta=-2.87D-04
NORM(A)= 0.10468432D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.7943010D-04 conv= 1.00D-05.
RLE energy= -0.0315873296
DE(Corr)= -0.31598432E-01 E(CORR)= -14.903182609 Delta=-2.96D-06
NORM(A)= 0.10506113D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 7.5474443D-03 conv= 1.00D-05.
RLE energy= -0.0590530810
DE(Corr)= -0.58576515E-01 E(CORR)= -14.930160692 Delta=-1.08D-03
NORM(A)= 0.10510643D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.7986293D-05 conv= 1.00D-05.
RLE energy= -0.0315875663
DE(Corr)= -0.31587483E-01 E(CORR)= -14.903171661 Delta= 1.09D-05
NORM(A)= 0.10506127D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 3.0841011D-04 conv= 1.00D-05.
RLE energy= -0.0590482692
DE(Corr)= -0.59051598E-01 E(CORR)= -14.930635775 Delta=-4.75D-04
NORM(A)= 0.10510564D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.7691179D-06 conv= 1.00D-05.
RLE energy= -0.0315877467
DE(Corr)= -0.31587704E-01 E(CORR)= -14.903171881 Delta=-2.21D-07
NORM(A)= 0.10506132D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.2850810D-04 conv= 1.00D-05.
RLE energy= -0.0590530792
DE(Corr)= -0.59050831E-01 E(CORR)= -14.930635008 Delta= 7.67D-07
NORM(A)= 0.10510797D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.7847284D-06 conv= 1.00D-05.
RLE energy= -0.0315876962
DE(Corr)= -0.31587731E-01 E(CORR)= -14.903171909 Delta=-2.72D-08
NORM(A)= 0.10506130D+01
CI/CC converged in 13 iterations to DelEn=-2.72D-08 Conv= 1.00D-07 ErrA1= 1.78D-06 Conv= 1.00D-05
Largest amplitude= 9.58D-02
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.14903171909D+02
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 5.0567182D-05 conv= 1.00D-05.
RLE energy= -0.0590536464
DE(Corr)= -0.59053224E-01 E(CORR)= -14.930637402 Delta=-2.39D-06
NORM(A)= 0.10510827D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.2621598D-05 conv= 1.00D-05.
RLE energy= -0.0590533335
DE(Corr)= -0.59053547E-01 E(CORR)= -14.930637724 Delta=-3.23D-07
NORM(A)= 0.10510807D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.0721284D-05 conv= 1.00D-05.
RLE energy= -0.0590531667
DE(Corr)= -0.59053352E-01 E(CORR)= -14.930637529 Delta= 1.96D-07
NORM(A)= 0.10510790D+01
Iteration Nr. 16
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 4.9603754D-06 conv= 1.00D-05.
RLE energy= -0.0590531815
DE(Corr)= -0.59053193E-01 E(CORR)= -14.930637370 Delta= 1.59D-07
NORM(A)= 0.10510790D+01
Iteration Nr. 17
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.4676977D-06 conv= 1.00D-05.
RLE energy= -0.0590532276
DE(Corr)= -0.59053205E-01 E(CORR)= -14.930637383 Delta=-1.29D-08
NORM(A)= 0.10510792D+01
CI/CC converged in 17 iterations to DelEn=-1.29D-08 Conv= 1.00D-07 ErrA1= 1.47D-06 Conv= 1.00D-05
Largest amplitude= 9.42D-02
Time for triples= 19.80 seconds.
T4(CCSD)= -0.31166592D-03
T5(CCSD)= 0.31697619D-06
CCSD(T)= -0.14930948732D+02
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 2.0
Leave Link 913 at Wed Mar 27 19:37:53 2019, MaxMem= 33554432 cpu: 22.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -2815,19 +2839,25 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 601 at Wed Mar 27 19:37:53 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Li2\LOOS\27-Mar-2019\0\\#
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Vers
ion=ES64L-G09RevD.01\State=1-SGG\HF=-14.8715842\MP2=-14.8925749\MP3=-1
4.8981321\PUHF=-14.8715842\PMP2-0=-14.8925749\MP4SDQ=-14.9007477\CCSD=
-14.9031719\CCSD(T)=-14.9031719\RMSD=6.812e-09\PG=D*H [C*(Li1.Li1)]\\@
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Li2\LOOS\27-Mar-2019\0\\
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,1
\Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.87158
42\MP2=-14.9161436\MP3=-14.9251771\PUHF=-14.8715842\PMP2-0=-14.9161436
\MP4SDQ=-14.9282873\CCSD=-14.9306374\CCSD(T)=-14.9309487\RMSD=6.812e-0
9\PG=D*H [C*(Li1.Li1)]\\@
FOR THE NATURE OF THE CHEMICAL BOND
IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY.
ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER
THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY,
WHETHER THEY WILL SUFFER OF MAKE MERRY,
LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT.
MOST MEN AND WOMEN ARE FORCED TO PERFORM
PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS.
THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST.
-- BRYCE CRAWFORD, JR., 1953
Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 03:51:47 2019.
-- OSCAR WILDE
Job cpu time: 0 days 0 hours 0 minutes 24.8 seconds.
File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 19:37:53 2019.

626
G09/Mixed_core/Molecules/vtz/LiF.out
View File

@ -2,8 +2,8 @@
Input=LiF.inp
Output=LiF.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192880.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192881.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42498/Gau-70734.inp" -scrdir="/mnt/beegfs/tmpdir/42498/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 70735.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
@ -76,21 +76,24 @@
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
%mem=100GB
%nproc=24
Will use up to 24 processors via shared memory.
--------------------------------------------------
#p ROCCSD(T,Window=(2,0)) cc-pVTZ pop=full gfprint
--------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
8/5=-1,6=4,9=120000,10=91,37=2/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 03:51:47 2019, MaxMem= 0 cpu: 0.0
Leave Link 1 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 2.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
@ -116,7 +119,7 @@
NQMom= -4.0100000 0.0000000
NMagM= 3.2564240 2.6288670
AtZNuc= 3.0000000 9.0000000
Leave Link 101 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 101 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
@ -141,7 +144,7 @@
2 9 0 0.000000 0.000000 0.390899
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
Leave Link 202 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 202 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -233,17 +236,17 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 301 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 1.0
(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= 60 RedAO= T EigKep= 2.25D-02 NBF= 26 6 14 14
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14
Leave Link 302 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 302 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 4.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -266,14 +269,14 @@
(DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI)
(PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 401 at Mon Apr 1 16:56:01 2019, MaxMem= 13421772800 cpu: 4.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3681531.
IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561
LenX= 32648561 LenY= 32643220
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3682791.
IVT= 35506 IEndB= 35506 NGot= 13421772800 MDV= 13420865669
LenX= 13420865669 LenY= 13420860328
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.
@ -323,9 +326,9 @@
RMSDP=1.32D-04 MaxDP=1.69D-03 DE=-4.03D-02 OVMax= 4.48D-03
Cycle 4 Pass 1 IDiag 1:
E= -106.980117304269 Delta-E= -0.000245077942 Rises=F Damp=F
E= -106.980117304268 Delta-E= -0.000245077942 Rises=F Damp=F
DIIS: error= 2.72D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -106.980117304269 IErMin= 4 ErrMin= 2.72D-04
NSaved= 4 IEnMin= 4 EnMin= -106.980117304268 IErMin= 4 ErrMin= 2.72D-04
ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 4.39D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03
Coeff-Com: 0.147D-01-0.217D-01-0.190D+00 0.120D+01
@ -357,7 +360,7 @@
RMSDP=2.35D-06 MaxDP=3.13D-05 DE=-1.65D-07 OVMax= 1.10D-04
Cycle 7 Pass 1 IDiag 1:
E= -106.980120380310 Delta-E= -0.000000014609 Rises=F Damp=F
E= -106.980120380310 Delta-E= -0.000000014610 Rises=F Damp=F
DIIS: error= 1.35D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -106.980120380310 IErMin= 7 ErrMin= 1.35D-06
ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-11 BMatP= 4.80D-09
@ -393,7 +396,7 @@
Coeff: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02
Coeff: 0.206D-01-0.207D+00 0.119D+01
Gap= 0.470 Goal= None Shift= 0.000
RMSDP=2.00D-09 MaxDP=3.44D-08 DE=-5.97D-13 OVMax= 4.32D-08
RMSDP=2.00D-09 MaxDP=3.44D-08 DE=-6.25D-13 OVMax= 4.32D-08
SCF Done: E(ROHF) = -106.980120380 A.U. after 9 cycles
NFock= 9 Conv=0.20D-08 -V/T= 2.0003
@ -402,7 +405,7 @@
KE= 1.069452044646D+02 PE=-2.764387120704D+02 EE= 5.337561261471D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 03:51:49 2019, MaxMem= 33554432 cpu: 0.4
Leave Link 502 at Mon Apr 1 16:56:01 2019, MaxMem= 13421772800 cpu: 12.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
@ -414,59 +417,52 @@
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+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 8.21D-04
Largest core mixing into a valence orbital is 2.47D-04
Largest valence mixing into a core orbital is 8.21D-04
Largest core mixing into a valence orbital is 2.47D-04
Range of M.O.s used for correlation: 3 60
NBasis= 60 NAE= 6 NBE= 6 NFC= 2 NFV= 0
NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54
Singles contribution to E2= -0.1572752794D-15
Leave Link 801 at Wed Mar 27 03:51:49 2019, MaxMem= 33554432 cpu: 0.4
Range of M.O.s used for correlation: 2 60
NBasis= 60 NAE= 6 NBE= 6 NFC= 1 NFV= 0
NROrb= 59 NOA= 5 NOB= 5 NVA= 54 NVB= 54
Singles contribution to E2= -0.1580040271D-15
Leave Link 801 at Mon Apr 1 16:56:02 2019, MaxMem= 13421772800 cpu: 7.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33261317
LASXX= 93557 LTotXX= 93557 LenRXX= 93557
LTotAB= 100125 MaxLAS= 576520 LenRXY= 576520
NonZer= 615496 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2111869
ModeAB= 2 MOrb= 5 LenV= 13421478691
LASXX= 122814 LTotXX= 122814 LenRXX= 122814
LTotAB= 131930 MaxLAS= 733075 LenRXY= 733075
NonZer= 782635 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2428753
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 5.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 4 LenV= 33261317
LASXX= 93557 LTotXX= 93557 LenRXX= 576520
LTotAB= 86707 MaxLAS= 576520 LenRXY= 86707
NonZer= 615496 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2105019
ModeAB= 2 MOrb= 5 LenV= 13421478691
LASXX= 122814 LTotXX= 122814 LenRXX= 733075
LTotAB= 110105 MaxLAS= 733075 LenRXY= 110105
NonZer= 782635 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2416044
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 4.
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 5.
(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 = 0.7800621784D-02 E2= -0.3692082973D-01
alpha-beta T2 = 0.4026569363D-01 E2= -0.2049122814D+00
beta-beta T2 = 0.7800621784D-02 E2= -0.3692082973D-01
ANorm= 0.1027553861D+01
E2 = -0.2787539409D+00 EUMP2 = -0.10725887432132D+03
alpha-alpha T2 = 0.7842494732D-02 E2= -0.3715377240D-01
alpha-beta T2 = 0.4159138887D-01 E2= -0.2170787287D+00
beta-beta T2 = 0.7842494732D-02 E2= -0.3715377240D-01
ANorm= 0.1028239456D+01
E2 = -0.2913862735D+00 EUMP2 = -0.10727150665394D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.10698012038D+03 E(PMP2)= -0.10725887432D+03
Leave Link 804 at Wed Mar 27 03:51:51 2019, MaxMem= 33554432 cpu: 1.3
E(PUHF)= -0.10698012038D+03 E(PMP2)= -0.10727150665D+03
Leave Link 804 at Mon Apr 1 16:56:03 2019, MaxMem= 13421772800 cpu: 19.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -481,131 +477,131 @@
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
MP4(R+Q)= -0.44042051D-02
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= -0.25118611D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 2.2939001D-02 conv= 1.00D-05.
RLE energy= -0.2763253238
E3= 0.68541672D-02 EROMP3= -0.10725202015D+03
E4(SDQ)= -0.54269262D-02 ROMP4(SDQ)= -0.10725744708D+03
Norm of the A-vectors is 2.4112446D-02 conv= 1.00D-05.
RLE energy= -0.2888948063
E3= 0.50248151D-02 EROMP3= -0.10726648184D+03
E4(SDQ)= -0.57463795D-02 ROMP4(SDQ)= -0.10727222822D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.27630398 E(Corr)= -107.25642436
NORM(A)= 0.10269288D+01
DE(Corr)= -0.28887332 E(Corr)= -107.26899370
NORM(A)= 0.10276013D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.8375755D-01 conv= 1.00D-05.
RLE energy= -0.2750023950
DE(Corr)= -0.26926148 E(CORR)= -107.24938186 Delta= 7.04D-03
NORM(A)= 0.10263704D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.9823973D-01 conv= 1.00D-05.
RLE energy= -0.2878463827
DE(Corr)= -0.28365632 E(CORR)= -107.26377670 Delta= 5.22D-03
NORM(A)= 0.10270461D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.4197066D-01 conv= 1.00D-05.
RLE energy= -0.2757870813
DE(Corr)= -0.27049342 E(CORR)= -107.25061380 Delta=-1.23D-03
NORM(A)= 0.10267193D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.5120468D-01 conv= 1.00D-05.
RLE energy= -0.2893068582
DE(Corr)= -0.28505880 E(CORR)= -107.26517918 Delta=-1.40D-03
NORM(A)= 0.10275137D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1318484D-01 conv= 1.00D-05.
RLE energy= -0.2750422323
DE(Corr)= -0.27168178 E(CORR)= -107.25180216 Delta=-1.19D-03
NORM(A)= 0.10317072D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.2034260D-01 conv= 1.00D-05.
RLE energy= -0.2911737637
DE(Corr)= -0.28631673 E(CORR)= -107.26643711 Delta=-1.26D-03
NORM(A)= 0.10316731D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.3923972D-01 conv= 1.00D-05.
RLE energy= -0.2759067160
DE(Corr)= -0.28038438 E(CORR)= -107.26050476 Delta=-8.70D-03
NORM(A)= 0.10283311D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.0976628D-01 conv= 1.00D-05.
RLE energy= -0.2906003406
DE(Corr)= -0.29414441 E(CORR)= -107.27426479 Delta=-7.83D-03
NORM(A)= 0.10292300D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1186993D-02 conv= 1.00D-05.
RLE energy= -0.2757709636
DE(Corr)= -0.27541920 E(CORR)= -107.25553958 Delta= 4.97D-03
NORM(A)= 0.10285490D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.4052264D-02 conv= 1.00D-05.
RLE energy= -0.2906081813
DE(Corr)= -0.29014394 E(CORR)= -107.27026432 Delta= 4.00D-03
NORM(A)= 0.10295383D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.5073867D-03 conv= 1.00D-05.
RLE energy= -0.2757510579
DE(Corr)= -0.27575064 E(CORR)= -107.25587102 Delta=-3.31D-04
NORM(A)= 0.10285709D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.6704947D-03 conv= 1.00D-05.
RLE energy= -0.2905953520
DE(Corr)= -0.29059682 E(CORR)= -107.27071720 Delta=-4.53D-04
NORM(A)= 0.10295614D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 6.6453712D-04 conv= 1.00D-05.
RLE energy= -0.2757546213
DE(Corr)= -0.27575824 E(CORR)= -107.25587862 Delta=-7.60D-06
NORM(A)= 0.10285768D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.6787329D-04 conv= 1.00D-05.
RLE energy= -0.2905990332
DE(Corr)= -0.29060206 E(CORR)= -107.27072245 Delta=-5.25D-06
NORM(A)= 0.10295673D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.7266959D-04 conv= 1.00D-05.
RLE energy= -0.2757545398
DE(Corr)= -0.27575402 E(CORR)= -107.25587440 Delta= 4.22D-06
NORM(A)= 0.10285804D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.8693837D-04 conv= 1.00D-05.
RLE energy= -0.2905986192
DE(Corr)= -0.29059766 E(CORR)= -107.27071805 Delta= 4.40D-06
NORM(A)= 0.10295705D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.3764984D-04 conv= 1.00D-05.
RLE energy= -0.2757540610
DE(Corr)= -0.27575503 E(CORR)= -107.25587541 Delta=-1.01D-06
NORM(A)= 0.10285796D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.6361119D-04 conv= 1.00D-05.
RLE energy= -0.2905980530
DE(Corr)= -0.29059921 E(CORR)= -107.27071959 Delta=-1.54D-06
NORM(A)= 0.10295697D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.2217237D-05 conv= 1.00D-05.
RLE energy= -0.2757545392
DE(Corr)= -0.27575462 E(CORR)= -107.25587500 Delta= 4.17D-07
NORM(A)= 0.10285790D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.1320046D-05 conv= 1.00D-05.
RLE energy= -0.2905986131
DE(Corr)= -0.29059858 E(CORR)= -107.27071896 Delta= 6.30D-07
NORM(A)= 0.10295691D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 2.2007396D-05 conv= 1.00D-05.
RLE energy= -0.2757543422
DE(Corr)= -0.27575436 E(CORR)= -107.25587474 Delta= 2.56D-07
NORM(A)= 0.10285789D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.4128895D-05 conv= 1.00D-05.
RLE energy= -0.2905983166
DE(Corr)= -0.29059834 E(CORR)= -107.27071872 Delta= 2.41D-07
NORM(A)= 0.10295691D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 1.1792824D-05 conv= 1.00D-05.
RLE energy= -0.2757544011
DE(Corr)= -0.27575446 E(CORR)= -107.25587484 Delta=-9.76D-08
NORM(A)= 0.10285789D+01
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.3253235D-05 conv= 1.00D-05.
RLE energy= -0.2905983838
DE(Corr)= -0.29059845 E(CORR)= -107.27071883 Delta=-1.17D-07
NORM(A)= 0.10295690D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 44
NAB= 16 NAA= 6 NBB= 6.
Norm of the A-vectors is 4.8319637D-06 conv= 1.00D-05.
RLE energy= -0.2757544311
DE(Corr)= -0.27575442 E(CORR)= -107.25587480 Delta= 3.98D-08
NORM(A)= 0.10285789D+01
CI/CC converged in 14 iterations to DelEn= 3.98D-08 Conv= 1.00D-07 ErrA1= 4.83D-06 Conv= 1.00D-05
DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 5.3759421D-06 conv= 1.00D-05.
RLE energy= -0.2905984105
DE(Corr)= -0.29059840 E(CORR)= -107.27071878 Delta= 5.40D-08
NORM(A)= 0.10295690D+01
CI/CC converged in 14 iterations to DelEn= 5.40D-08 Conv= 1.00D-07 ErrA1= 5.38D-06 Conv= 1.00D-05
Largest amplitude= 2.95D-02
Time for triples= 58.16 seconds.
T4(CCSD)= -0.84213139D-02
T5(CCSD)= 0.76114912D-03
CCSD(T)= -0.10726353496D+03
Time for triples= 2968.80 seconds.
T4(CCSD)= -0.85208802D-02
T5(CCSD)= 0.77243933D-03
CCSD(T)= -0.10727846722D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 63.3
Leave Link 913 at Mon Apr 1 16:58:27 2019, MaxMem= 13421772800 cpu: 3339.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
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3 3S 0.00000 -0.16110 0.00000 0.00000 0.01069
4 4S 0.00000 0.95755 0.00000 0.00000 0.42035
5 5PX 0.00000 0.00000 0.07382 0.00000 0.00000
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6 5PY 0.06291 0.00000 0.07382 0.00000 0.00000
7 5PZ 0.00000 -0.10481 0.00000 0.00000 0.00707
8 6PX 0.00000 0.00000 -0.21379 0.00000 0.00000
9 6PY 0.05245 0.00000 0.00000 -0.21379 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.21379 0.00000
9 6PY 0.05245 0.00000 -0.21379 0.00000 0.00000
10 6PZ 0.00000 -0.16259 0.00000 0.00000 -0.66305
11 7PX 0.00000 0.00000 1.12087 0.00000 0.00000
12 7PY -0.00251 0.00000 0.00000 1.12087 0.00000
11 7PX 0.00000 0.00000 0.00000 1.12087 0.00000
12 7PY -0.00251 0.00000 1.12087 0.00000 0.00000
13 7PZ 0.00000 -0.39142 0.00000 0.00000 1.25453
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20 9D+1 0.00000 0.00000 0.00000 -0.15185 0.00000
21 9D-1 0.03701 0.00000 -0.15185 0.00000 0.00000
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25 10F+1 0.00000 0.00000 -0.01164 0.00000 0.00000
26 10F-1 0.01460 0.00000 0.00000 -0.01164 0.00000
25 10F+1 0.00000 0.00000 0.00000 -0.01164 0.00000
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29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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32 2S 0.00000 -0.01804 0.00000 0.00000 -0.05476
33 3S 0.00000 -0.00498 0.00000 0.00000 -0.01248
34 4S 0.00000 0.01127 0.00000 0.00000 0.07574
35 5PX 0.00000 0.00000 -0.02852 0.00000 0.00000
36 5PY 0.36154 0.00000 0.00000 -0.02852 0.00000
35 5PX 0.00000 0.00000 0.00000 -0.02852 0.00000
36 5PY 0.36154 0.00000 -0.02852 0.00000 0.00000
37 5PZ 0.00000 0.00964 0.00000 0.00000 -0.00241
38 6PX 0.00000 0.00000 -0.03919 0.00000 0.00000
39 6PY 0.44600 0.00000 0.00000 -0.03919 0.00000
38 6PX 0.00000 0.00000 0.00000 -0.03919 0.00000
39 6PY 0.44600 0.00000 -0.03919 0.00000 0.00000
40 6PZ 0.00000 0.01597 0.00000 0.00000 -0.00365
41 7PX 0.00000 0.00000 -0.01334 0.00000 0.00000
42 7PY 0.35300 0.00000 0.00000 -0.01334 0.00000
41 7PX 0.00000 0.00000 0.00000 -0.01334 0.00000
42 7PY 0.35300 0.00000 -0.01334 0.00000 0.00000
43 7PZ 0.00000 -0.02251 0.00000 0.00000 -0.00238
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46 8D-1 -0.00090 0.00000 -0.00015 0.00000 0.00000
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55 10F+1 0.00000 0.00000 0.00000 -0.00013 0.00000
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@ -772,28 +768,28 @@
2 2S 0.18805 0.00000 0.00000 0.18242 0.00000
3 3S 1.60737 0.00000 0.00000 1.62140 0.00000
4 4S -1.42570 0.00000 0.00000 -0.98707 0.00000
5 5PX 0.00000 0.04836 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.04836 0.00000 0.00000
5 5PX 0.00000 0.00000 0.04836 0.00000 0.00000
6 5PY 0.00000 0.04836 0.00000 0.00000 0.00000
7 5PZ -0.00162 0.00000 0.00000 0.03378 0.00000
8 6PX 0.00000 1.36287 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 1.36287 0.00000 0.00000
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9 6PY 0.00000 1.36287 0.00000 0.00000 0.00000
10 6PZ -0.78863 0.00000 0.00000 0.85750 0.00000
11 7PX 0.00000 -0.97746 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.97746 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.97746 0.00000 0.00000
12 7PY 0.00000 -0.97746 0.00000 0.00000 0.00000
13 7PZ 0.43342 0.00000 0.00000 -0.59027 0.00000
14 8D 0 0.07434 0.00000 0.00000 0.35840 0.00000
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25 10F+1 0.00000 0.00000 0.01627 0.00000 0.00000
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32 2S 0.04804 0.00000 0.00000 0.00458 0.00000
33 3S 0.01054 0.00000 0.00000 -0.00798 0.00000
34 4S -0.10622 0.00000 0.00000 -0.45365 0.00000
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36 5PY 0.00000 0.00000 -0.04402 0.00000 0.00000
35 5PX 0.00000 0.00000 -0.04402 0.00000 0.00000
36 5PY 0.00000 -0.04402 0.00000 0.00000 0.00000
37 5PZ 0.00929 0.00000 0.00000 0.05406 0.00000
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39 6PY 0.00000 0.00000 -0.04895 0.00000 0.00000
38 6PX 0.00000 0.00000 -0.04895 0.00000 0.00000
39 6PY 0.00000 -0.04895 0.00000 0.00000 0.00000
40 6PZ -0.01057 0.00000 0.00000 0.04895 0.00000
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42 7PY 0.00000 -0.08438 0.00000 0.00000 0.00000
43 7PZ 0.14413 0.00000 0.00000 0.34338 0.00000
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4 4S 0.00000 0.00000 0.00000 -0.13855 0.00000
5 5PX 0.00000 0.03388 0.00000 0.00000 -1.36380
6 5PY 0.00000 0.00000 0.03388 0.00000 0.00000
5 5PX 0.00000 0.00000 0.03388 0.00000 -1.36380
6 5PY 0.00000 0.03388 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 -0.32288 0.00000
8 6PX 0.00000 0.56823 0.00000 0.00000 1.41295
9 6PY 0.00000 0.00000 0.56823 0.00000 0.00000
8 6PX 0.00000 0.00000 0.56823 0.00000 1.41295
9 6PY 0.00000 0.56823 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 1.43638 0.00000
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12 7PY 0.00000 0.00000 -0.23772 0.00000 0.00000
11 7PX 0.00000 0.00000 -0.23772 0.00000 -0.59493
12 7PY 0.00000 -0.23772 0.00000 0.00000 0.00000
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26 10F-1 0.00000 -0.04351 0.00000 0.00000 0.00000
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39 6PY 0.00000 0.00000 -0.07783 0.00000 0.00000
38 6PX 0.00000 0.00000 -0.07783 0.00000 0.06135
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23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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25 10F+1 0.00000 0.00000 -0.69641 0.00000 0.00000
26 10F-1 0.10196 0.00000 0.00000 -0.69641 0.00000
25 10F+1 0.00000 0.00000 0.00000 -0.69641 0.00000
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48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 10F+1 0.00000 0.00000 0.00000 0.00030 0.00000
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58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
@ -985,8 +981,8 @@
26 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.82289
28 10F-2 -0.56276 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.99999 0.00000 0.00000
30 10F-3 0.00000 0.99999 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.99999 0.00000 0.00000 0.00000
30 10F-3 0.00000 0.00000 0.99999 0.00000 0.00000
31 2 F 1S 0.00000 0.00000 0.00000 0.00052 0.00000
32 2S 0.00000 0.00000 0.00000 0.05929 0.00000
33 3S 0.00000 0.00000 0.00000 0.01399 0.00000
@ -1015,8 +1011,8 @@
56 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00035
58 10F-2 -0.00112 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00049 0.00000 0.00000
60 10F-3 0.00000 0.00049 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00049 0.00000 0.00000 0.00000
60 10F-3 0.00000 0.00000 0.00049 0.00000 0.00000
31 32 33 34 35
V V V V V
Eigenvalues -- 0.77165 0.92614 0.92614 0.93537 1.32015
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2 2S 0.00000 0.00000 0.00000 -0.16114 0.00000
3 3S 0.00000 0.00000 0.00000 -2.45237 0.00000
4 4S 0.00000 0.00000 0.00000 0.96623 0.00000
5 5PX 0.00000 0.00000 0.39195 0.00000 0.00000
6 5PY 0.00000 0.39195 0.00000 0.00000 -0.37306
5 5PX 0.00000 0.39195 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.39195 0.00000 -0.37306
7 5PZ 0.00000 0.00000 0.00000 -2.31992 0.00000
8 6PX 0.00000 0.00000 0.15737 0.00000 0.00000
9 6PY 0.00000 0.15737 0.00000 0.00000 -0.41436
8 6PX 0.00000 0.15737 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.15737 0.00000 -0.41436
10 6PZ 0.00000 0.00000 0.00000 0.30997 0.00000
11 7PX 0.00000 0.00000 -0.04843 0.00000 0.00000
12 7PY 0.00000 -0.04843 0.00000 0.00000 0.12204
11 7PX 0.00000 -0.04843 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 -0.04843 0.00000 0.12204
13 7PZ 0.00000 0.00000 0.00000 -0.02129 0.00000
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15 8D+1 0.00000 0.00000 1.19356 0.00000 0.00000
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15 8D+1 0.00000 1.19356 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 1.19356 0.00000 -0.44162
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.80752 0.00000 0.00000 0.00000 0.00000
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20 9D+1 0.00000 0.00000 -0.22550 0.00000 0.00000
21 9D-1 0.00000 -0.22550 0.00000 0.00000 -0.42827
20 9D+1 0.00000 -0.22550 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 -0.22550 0.00000 -0.42827
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 -0.46520 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.00000 0.00000 -0.59731 0.00000
25 10F+1 0.00000 0.00000 1.17757 0.00000 0.00000
26 10F-1 0.00000 1.17757 0.00000 0.00000 -0.56273
25 10F+1 0.00000 1.17757 0.00000 0.00000 0.00000
26 10F-1 0.00000 0.00000 1.17757 0.00000 -0.56273
27 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.82289 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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32 2S 0.00000 0.00000 0.00000 0.05312 0.00000
33 3S 0.00000 0.00000 0.00000 0.03965 0.00000
34 4S 0.00000 0.00000 0.00000 2.52455 0.00000
35 5PX 0.00000 0.00000 -0.12872 0.00000 0.00000
36 5PY 0.00000 -0.12872 0.00000 0.00000 -0.23596
35 5PX 0.00000 -0.12872 0.00000 0.00000 0.00000
36 5PY 0.00000 0.00000 -0.12872 0.00000 -0.23596
37 5PZ 0.00000 0.00000 0.00000 0.03274 0.00000
38 6PX 0.00000 0.00000 -0.15221 0.00000 0.00000
39 6PY 0.00000 -0.15221 0.00000 0.00000 -0.81232
38 6PX 0.00000 -0.15221 0.00000 0.00000 0.00000
39 6PY 0.00000 0.00000 -0.15221 0.00000 -0.81232
40 6PZ 0.00000 0.00000 0.00000 0.23235 0.00000
41 7PX 0.00000 0.00000 -0.98875 0.00000 0.00000
42 7PY 0.00000 -0.98875 0.00000 0.00000 2.08756
41 7PX 0.00000 -0.98875 0.00000 0.00000 0.00000
42 7PY 0.00000 0.00000 -0.98875 0.00000 2.08756
43 7PZ 0.00000 0.00000 0.00000 -1.75677 0.00000
44 8D 0 0.00000 0.00000 0.00000 -0.01464 0.00000
45 8D+1 0.00000 0.00000 -0.01979 0.00000 0.00000
46 8D-1 0.00000 -0.01979 0.00000 0.00000 0.00703
45 8D+1 0.00000 -0.01979 0.00000 0.00000 0.00000
46 8D-1 0.00000 0.00000 -0.01979 0.00000 0.00703
47 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00844 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 0.00000 0.00000 0.03926 0.00000
50 9D+1 0.00000 0.00000 0.03702 0.00000 0.00000
51 9D-1 0.00000 0.03702 0.00000 0.00000 0.05735
50 9D+1 0.00000 0.03702 0.00000 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.03702 0.00000 0.05735
52 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.01338 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.00000 0.00000 -0.00093 0.00000
55 10F+1 0.00000 0.00000 -0.00223 0.00000 0.00000
56 10F-1 0.00000 -0.00223 0.00000 0.00000 -0.00033
55 10F+1 0.00000 -0.00223 0.00000 0.00000 0.00000
56 10F-1 0.00000 0.00000 -0.00223 0.00000 -0.00033
57 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00035 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
@ -1339,28 +1335,28 @@
2 2S 0.00000 -0.29190 0.00000 0.00000 -0.29655
3 3S 0.00000 0.11110 0.00000 0.00000 1.30701
4 4S 0.00000 -0.06995 0.00000 0.00000 -0.35869
5 5PX 0.00000 0.00000 0.00000 -0.16795 0.00000
6 5PY 0.00000 0.00000 -0.16795 0.00000 0.00000
5 5PX 0.00000 0.00000 -0.16795 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 -0.16795 0.00000
7 5PZ 0.00000 0.30565 0.00000 0.00000 1.04471
8 6PX 0.00000 0.00000 0.00000 -0.02788 0.00000
9 6PY 0.00000 0.00000 -0.02788 0.00000 0.00000
8 6PX 0.00000 0.00000 -0.02788 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 -0.02788 0.00000
10 6PZ 0.00000 -0.18677 0.00000 0.00000 0.33717
11 7PX 0.00000 0.00000 0.00000 0.00996 0.00000
12 7PY 0.00000 0.00000 0.00996 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00996 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00996 0.00000
13 7PZ 0.00000 0.06040 0.00000 0.00000 -0.12881
14 8D 0 0.00000 0.14318 0.00000 0.00000 0.56136
15 8D+1 0.00000 0.00000 0.00000 -0.27847 0.00000
16 8D-1 0.00000 0.00000 -0.27847 0.00000 0.00000
15 8D+1 0.00000 0.00000 -0.27847 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 -0.27847 0.00000
17 8D+2 0.04703 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 -0.09756 0.00000 0.00000 0.13724
20 9D+1 0.00000 0.00000 0.00000 0.03643 0.00000
21 9D-1 0.00000 0.00000 0.03643 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.03643 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.03643 0.00000
22 9D+2 -0.00416 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
24 10F 0 0.00000 0.01718 0.00000 0.00000 0.16195
25 10F+1 0.00000 0.00000 0.00000 -0.18114 0.00000
26 10F-1 0.00000 0.00000 -0.18114 0.00000 0.00000
25 10F+1 0.00000 0.00000 -0.18114 0.00000 0.00000
26 10F-1 0.00000 0.00000 0.00000 -0.18114 0.00000
27 10F+2 0.08355 0.00000 0.00000 0.00000 0.00000
28 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
29 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
@ -1369,28 +1365,28 @@
32 2S 0.00000 -0.34253 0.00000 0.00000 3.63708
33 3S 0.00000 0.35914 0.00000 0.00000 -2.49286
34 4S 0.00000 -0.06548 0.00000 0.00000 -3.46104
35 5PX 0.00000 0.00000 0.00000 0.04730 0.00000
36 5PY 0.00000 0.00000 0.04730 0.00000 0.00000
35 5PX 0.00000 0.00000 0.04730 0.00000 0.00000
36 5PY 0.00000 0.00000 0.00000 0.04730 0.00000
37 5PZ 0.00000 0.03286 0.00000 0.00000 0.01809
38 6PX 0.00000 0.00000 0.00000 -0.11218 0.00000
39 6PY 0.00000 0.00000 -0.11218 0.00000 0.00000
38 6PX 0.00000 0.00000 -0.11218 0.00000 0.00000
39 6PY 0.00000 0.00000 0.00000 -0.11218 0.00000
40 6PZ 0.00000 -0.08300 0.00000 0.00000 -0.09736
41 7PX 0.00000 0.00000 0.00000 0.36134 0.00000
42 7PY 0.00000 0.00000 0.36134 0.00000 0.00000
41 7PX 0.00000 0.00000 0.36134 0.00000 0.00000
42 7PY 0.00000 0.00000 0.00000 0.36134 0.00000
43 7PZ 0.00000 0.27228 0.00000 0.00000 0.74766
44 8D 0 0.00000 1.15628 0.00000 0.00000 0.19596
45 8D+1 0.00000 0.00000 0.00000 1.17836 0.00000
46 8D-1 0.00000 0.00000 1.17836 0.00000 0.00000
45 8D+1 0.00000 0.00000 1.17836 0.00000 0.00000
46 8D-1 0.00000 0.00000 0.00000 1.17836 0.00000
47 8D+2 1.16427 0.00000 0.00000 0.00000 0.00000
48 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 9D 0 0.00000 -0.63827 0.00000 0.00000 -0.23791
50 9D+1 0.00000 0.00000 0.00000 -0.68541 0.00000
51 9D-1 0.00000 0.00000 -0.68541 0.00000 0.00000
50 9D+1 0.00000 0.00000 -0.68541 0.00000 0.00000
51 9D-1 0.00000 0.00000 0.00000 -0.68541 0.00000
52 9D+2 -0.60369 0.00000 0.00000 0.00000 0.00000
53 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
54 10F 0 0.00000 0.04867 0.00000 0.00000 0.05361
55 10F+1 0.00000 0.00000 0.00000 0.03172 0.00000
56 10F-1 0.00000 0.00000 0.03172 0.00000 0.00000
55 10F+1 0.00000 0.00000 0.03172 0.00000 0.00000
56 10F-1 0.00000 0.00000 0.00000 0.03172 0.00000
57 10F+2 0.02331 0.00000 0.00000 0.00000 0.00000
58 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
59 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
@ -2704,7 +2700,7 @@
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.137774610674D+00 E-N=-2.764387120150D+02 KE= 1.069452044646D+02
Symmetry A1 KE= 9.545210827914D+01
Symmetry A2 KE= 2.657088157927D-52
Symmetry A2 KE= 5.227911633068D-52
Symmetry B1 KE= 5.746548092711D+00
Symmetry B2 KE= 5.746548092711D+00
Orbital energies and kinetic energies (alpha):
@ -2806,20 +2802,18 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 601 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 5.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\F1Li1\LOOS\27-Mar-2019\0\
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ver
sion=ES64L-G09RevD.01\State=1-SG\HF=-106.9801204\MP2=-107.2588743\MP3=
-107.2520202\PUHF=-106.9801204\PMP2-0=-107.2588743\MP4SDQ=-107.2574471
\CCSD=-107.2558748\CCSD(T)=-107.263535\RMSD=1.995e-09\PG=C*V [C*(Li1F1
)]\\@
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-RW\CC-pVTZ\F1Li1\LOOS\01-Apr-2019\0\
\#p ROCCSD(T,Window=(2,0)) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1.
56359565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9801204\MP2=-107
.2715067\MP3=-107.2664818\PUHF=-106.9801204\PMP2-0=-107.2715067\MP4SDQ
=-107.2722282\CCSD=-107.2707188\CCSD(T)=-107.2784672\RMSD=1.995e-09\PG
=C*V [C*(Li1F1)]\\@
ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF.
-- AGNES ALLEN'S LAW FROM
PAUL DICKSON'S "THE OFFICIAL RULES"
Job cpu time: 0 days 0 hours 1 minutes 6.3 seconds.
File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 03:57:04 2019.
GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH
THE MINUTES ARE KEPT AND THE HOURS ARE LOST.
Job cpu time: 0 days 0 hours 56 minutes 42.4 seconds.
File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 16:58:28 2019.

263
G09/Mixed_core/Molecules/vtz/LiH.out
View File

@ -2,8 +2,8 @@
Input=LiH.inp
Output=LiH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192893.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192894.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-667.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 668.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
@ -78,19 +78,19 @@
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 03:57:04 2019, MaxMem= 0 cpu: 0.0
Leave Link 1 at Wed Mar 27 19:42:25 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
@ -116,7 +116,7 @@
NQMom= -4.0100000 0.0000000
NMagM= 3.2564240 2.7928460
AtZNuc= 3.0000000 1.0000000
Leave Link 101 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 101 at Wed Mar 27 19:42:25 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 1 0 0.000000 0.000000 -1.210897
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195
Leave Link 202 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 202 at Wed Mar 27 19:42:25 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -214,17 +214,17 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 301 at Wed Mar 27 19:42:25 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 44 RedAO= T EigKep= 1.44D-02 NBF= 20 4 10 10
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
Leave Link 302 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 302 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -245,7 +245,7 @@
(SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (PI) (PI) (SG)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 401 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
@ -381,7 +381,7 @@
KE= 7.978835590735D+00 PE=-2.042159957044D+01 EE= 3.472838177985D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 502 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
@ -393,59 +393,51 @@
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 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 5.61D-04
Largest core mixing into a valence orbital is 9.52D-05
Largest valence mixing into a core orbital is 5.61D-04
Largest core mixing into a valence orbital is 9.52D-05
Range of M.O.s used for correlation: 2 44
NBasis= 44 NAE= 2 NBE= 2 NFC= 1 NFV= 0
NROrb= 43 NOA= 1 NOB= 1 NVA= 42 NVB= 42
Singles contribution to E2= -0.6934465197D-16
Leave Link 801 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.2
Range of M.O.s used for correlation: 1 44
NBasis= 44 NAE= 2 NBE= 2 NFC= 0 NFV= 0
NROrb= 44 NOA= 2 NOB= 2 NVA= 42 NVB= 42
Singles contribution to E2= -0.7319218208D-16
Leave Link 801 at Wed Mar 27 19:42:27 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 33296320
LASXX= 10110 LTotXX= 10110 LenRXX= 10110
LTotAB= 11194 MaxLAS= 54825 LenRXY= 54825
NonZer= 59340 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 785831
ModeAB= 2 MOrb= 2 LenV= 33295610
LASXX= 21586 LTotXX= 21586 LenRXX= 21586
LTotAB= 23910 MaxLAS= 112200 LenRXY= 112200
NonZer= 121440 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 854682
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 1.
JobTyp=1 Pass 1: I= 1 to 2.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 33296320
LASXX= 10110 LTotXX= 10110 LenRXX= 10110
LTotAB= 10617 MaxLAS= 54825 LenRXY= 54825
NonZer= 59340 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 785831
ModeAB= 2 MOrb= 2 LenV= 33295610
LASXX= 21586 LTotXX= 21586 LenRXX= 112200
LTotAB= 21525 MaxLAS= 112200 LenRXY= 21525
NonZer= 121440 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 854621
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.1474976598D-01 E2= -0.2719101835D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1007347887D+01
E2 = -0.2719101835D-01 EUMP2 = -0.80138387756259D+01
alpha-alpha T2 = 0.3312733631D-04 E2= -0.1466488609D-03
alpha-beta T2 = 0.1608019762D-01 E2= -0.3905365969D-01
beta-beta T2 = 0.3312733631D-04 E2= -0.1466488609D-03
ANorm= 0.1008040898D+01
E2 = -0.3934695741D-01 EUMP2 = -0.80259947146864D+01
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.79866477573D+01 E(PMP2)= -0.80138387756D+01
Leave Link 804 at Wed Mar 27 03:57:06 2019, MaxMem= 33554432 cpu: 0.5
E(PUHF)= -0.79866477573D+01 E(PMP2)= -0.80259947147D+01
Leave Link 804 at Wed Mar 27 19:42:27 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -460,107 +452,107 @@
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
MP4(R+Q)= 0.62889231D-02
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
MP4(R+Q)= 0.81297682D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 2.5760131D-03 conv= 1.00D-05.
RLE energy= -0.0267957868
E3= -0.58878619D-02 EROMP3= -0.80197266376D+01
E4(SDQ)= -0.17973101D-02 ROMP4(SDQ)= -0.80215239477D+01
Norm of the A-vectors is 2.9988574D-03 conv= 1.00D-05.
RLE energy= -0.0389104022
E3= -0.76883151D-02 EROMP3= -0.80336830298D+01
E4(SDQ)= -0.20747966D-02 ROMP4(SDQ)= -0.80357578264D+01
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.26789957E-01 E(Corr)= -8.0134377145
NORM(A)= 0.10070724D+01
DE(Corr)= -0.38905504E-01 E(Corr)= -8.0255532616
NORM(A)= 0.10077490D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.7968317D-02 conv= 1.00D-05.
RLE energy= -0.0272653882
DE(Corr)= -0.32580926E-01 E(CORR)= -8.0192286834 Delta=-5.79D-03
NORM(A)= 0.10073840D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 4.7543907D-02 conv= 1.00D-05.
RLE energy= -0.0397624104
DE(Corr)= -0.46489630E-01 E(CORR)= -8.0331373877 Delta=-7.58D-03
NORM(A)= 0.10082012D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.6007656D-02 conv= 1.00D-05.
RLE energy= -0.0297145387
DE(Corr)= -0.32741570E-01 E(CORR)= -8.0193893277 Delta=-1.61D-04
NORM(A)= 0.10092049D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 4.3938627D-02 conv= 1.00D-05.
RLE energy= -0.0420776463
DE(Corr)= -0.46745634E-01 E(CORR)= -8.0333933911 Delta=-2.56D-04
NORM(A)= 0.10096251D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.5830780D-02 conv= 1.00D-05.
RLE energy= -0.0336425947
DE(Corr)= -0.33585477E-01 E(CORR)= -8.0202332346 Delta=-8.44D-04
NORM(A)= 0.10128205D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.4172815D-02 conv= 1.00D-05.
RLE energy= -0.0505274172
DE(Corr)= -0.47465471E-01 E(CORR)= -8.0341132285 Delta=-7.20D-04
NORM(A)= 0.10163354D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.0292631D-03 conv= 1.00D-05.
RLE energy= -0.0324740510
DE(Corr)= -0.34962053E-01 E(CORR)= -8.0216098104 Delta=-1.38D-03
NORM(A)= 0.10117629D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.3329873D-03 conv= 1.00D-05.
RLE energy= -0.0495812665
DE(Corr)= -0.50101871E-01 E(CORR)= -8.0367496282 Delta=-2.64D-03
NORM(A)= 0.10156144D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.3834211D-02 conv= 1.00D-05.
RLE energy= -0.0356966058
DE(Corr)= -0.34565598E-01 E(CORR)= -8.0212133554 Delta= 3.96D-04
NORM(A)= 0.10152172D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.8536392D-03 conv= 1.00D-05.
RLE energy= -0.0499211070
DE(Corr)= -0.49818165E-01 E(CORR)= -8.0364659222 Delta= 2.84D-04
NORM(A)= 0.10159950D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.8929847D-04 conv= 1.00D-05.
RLE energy= -0.0356642148
DE(Corr)= -0.35678326E-01 E(CORR)= -8.0223260833 Delta=-1.11D-03
NORM(A)= 0.10151693D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 2.6564331D-04 conv= 1.00D-05.
RLE energy= -0.0499343136
DE(Corr)= -0.49926835E-01 E(CORR)= -8.0365745921 Delta=-1.09D-04
NORM(A)= 0.10160226D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 8.0532425D-05 conv= 1.00D-05.
RLE energy= -0.0356665858
DE(Corr)= -0.35666469E-01 E(CORR)= -8.0223142264 Delta= 1.19D-05
NORM(A)= 0.10151732D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.0131445D-04 conv= 1.00D-05.
RLE energy= -0.0499302000
DE(Corr)= -0.49931970E-01 E(CORR)= -8.0365797277 Delta=-5.14D-06
NORM(A)= 0.10160181D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.6615961D-05 conv= 1.00D-05.
RLE energy= -0.0356678429
DE(Corr)= -0.35667272E-01 E(CORR)= -8.0223150290 Delta=-8.03D-07
NORM(A)= 0.10151764D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.6681853D-05 conv= 1.00D-05.
RLE energy= -0.0499304854
DE(Corr)= -0.49930268E-01 E(CORR)= -8.0365780255 Delta= 1.70D-06
NORM(A)= 0.10160183D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.3176886D-06 conv= 1.00D-05.
RLE energy= -0.0356678897
DE(Corr)= -0.35667850E-01 E(CORR)= -8.0223156069 Delta=-5.78D-07
NORM(A)= 0.10151767D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 8.3921536D-06 conv= 1.00D-05.
RLE energy= -0.0499304050
DE(Corr)= -0.49930463E-01 E(CORR)= -8.0365782207 Delta=-1.95D-07
NORM(A)= 0.10160182D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.3869725D-06 conv= 1.00D-05.
RLE energy= -0.0356678858
DE(Corr)= -0.35667901E-01 E(CORR)= -8.0223156578 Delta=-5.10D-08
NORM(A)= 0.10151766D+01
CI/CC converged in 11 iterations to DelEn=-5.10D-08 Conv= 1.00D-07 ErrA1= 2.39D-06 Conv= 1.00D-05
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 2.7364094D-06 conv= 1.00D-05.
RLE energy= -0.0499304062
DE(Corr)= -0.49930406E-01 E(CORR)= -8.0365781630 Delta= 5.76D-08
NORM(A)= 0.10160181D+01
CI/CC converged in 11 iterations to DelEn= 5.76D-08 Conv= 1.00D-07 ErrA1= 2.74D-06 Conv= 1.00D-05
Largest amplitude= 4.45D-02
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.80223156578D+01
Time for triples= 1.89 seconds.
T4(CCSD)= -0.69766748D-04
T5(CCSD)= 0.67987381D-06
CCSD(T)= -0.80366472499D+01
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 03:57:09 2019, MaxMem= 33554432 cpu: 0.9
Leave Link 913 at Wed Mar 27 19:42:46 2019, MaxMem= 33554432 cpu: 2.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -1859,17 +1851,20 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 03:57:10 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 601 at Wed Mar 27 19:42:47 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H1Li1\LOOS\27-Mar-2019\0\
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ver
sion=ES64L-G09RevD.01\State=1-SG\HF=-7.9866478\MP2=-8.0138388\MP3=-8.0
197266\PUHF=-7.9866478\PMP2-0=-8.0138388\MP4SDQ=-8.0215239\CCSD=-8.022
3157\CCSD(T)=-8.0223157\RMSD=5.333e-09\PG=C*V [C*(H1Li1)]\\@
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H1Li1\LOOS\27-Mar-2019\0
\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0
,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.986647
8\MP2=-8.0259947\MP3=-8.033683\PUHF=-7.9866478\PMP2-0=-8.0259947\MP4SD
Q=-8.0357578\CCSD=-8.0365782\CCSD(T)=-8.0366472\RMSD=5.333e-09\PG=C*V
[C*(H1Li1)]\\@
WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION.
-- RUSSELL T. PACK, APRIL 1978
Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds.
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 03:57:10 2019.
WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE,
BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER.
-- LEO BURNETT (AD AGENCY HEAD)
Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 19:42:47 2019.

293
G09/Mixed_core/Molecules/vtz/Na2.out
View File

@ -2,8 +2,8 @@
Input=Na2.inp
Output=Na2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193065.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193066.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-875.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 876.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
@ -78,19 +78,19 @@
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 04:29:26 2019, MaxMem= 0 cpu: 0.0
Leave Link 1 at Wed Mar 27 20:15:45 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
@ -116,7 +116,7 @@
NQMom= 10.4000000 10.4000000
NMagM= 2.2175200 2.2175200
AtZNuc= 11.0000000 11.0000000
Leave Link 101 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 101 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 11 0 0.000000 0.000000 -1.507479
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086
Leave Link 202 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 202 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -301,7 +301,7 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 301 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
@ -309,10 +309,10 @@
One-electron integral symmetry used in STVInt
NBasis= 68 RedAO= T EigKep= 1.69D-03 NBF= 15 3 8 8 3 15 8 8
NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8
Leave Link 302 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 302 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -337,7 +337,7 @@
(SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG)
(SGU) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 401 at Wed Mar 27 20:15:46 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
@ -473,7 +473,7 @@
KE= 3.237493536632D+02 PE=-8.222639737682D+02 EE= 1.535624729354D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 04:29:28 2019, MaxMem= 33554432 cpu: 0.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1
@ -488,62 +488,62 @@
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.40D-04
Largest core mixing into a valence orbital is 7.64D-05
Largest valence mixing into a core orbital is 2.40D-04
Largest core mixing into a valence orbital is 7.64D-05
Range of M.O.s used for correlation: 11 68
NBasis= 68 NAE= 11 NBE= 11 NFC= 10 NFV= 0
NROrb= 58 NOA= 1 NOB= 1 NVA= 57 NVB= 57
Largest valence mixing into a core orbital is 2.84D-05
Largest core mixing into a valence orbital is 1.38D-05
Largest valence mixing into a core orbital is 2.84D-05
Largest core mixing into a valence orbital is 1.38D-05
Range of M.O.s used for correlation: 3 68
NBasis= 68 NAE= 11 NBE= 11 NFC= 2 NFV= 0
NROrb= 66 NOA= 9 NOB= 9 NVA= 57 NVB= 57
**** Warning!!: The largest alpha MO coefficient is 0.10678292D+02
**** Warning!!: The largest beta MO coefficient is 0.10678292D+02
Singles contribution to E2= -0.7931378970D-16
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Singles contribution to E2= -0.8437997359D-16
Leave Link 801 at Wed Mar 27 20:15:47 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 1 LenV= 33203205
LASXX= 12354 LTotXX= 12354 LenRXX= 25626
LTotAB= 13272 MaxLAS= 100514 LenRXY= 0
NonZer= 37980 LenScr= 720896 LnRSAI= 100514
LnScr1= 720896 LExtra= 0 Total= 1567932
ModeAB= 4 MOrb= 9 LenV= 33194573
LASXX= 149598 LTotXX= 149598 LenRXX= 310920
LTotAB= 161322 MaxLAS= 1029402 LenRXY= 0
NonZer= 460518 LenScr= 1310720 LnRSAI= 1029402
LnScr1= 2162688 LExtra= 0 Total= 4813730
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 1.
JobTyp=1 Pass 1: I= 1 to 9.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 1 LenV= 33203205
LASXX= 12354 LTotXX= 12354 LenRXX= 25124
LTotAB= 12770 MaxLAS= 100514 LenRXY= 0
NonZer= 37478 LenScr= 720896 LnRSAI= 100514
LnScr1= 720896 LExtra= 0 Total= 1567430
ModeAB= 4 MOrb= 9 LenV= 33194573
LASXX= 149598 LTotXX= 149598 LenRXX= 269386
LTotAB= 119788 MaxLAS= 1029402 LenRXY= 0
NonZer= 418984 LenScr= 1179648 LnRSAI= 1029402
LnScr1= 2162688 LExtra= 0 Total= 4641124
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
JobTyp=2 Pass 1: I= 1 to 9.
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.3369074483D-01 E2= -0.1919754986D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1016705830D+01
E2 = -0.1919754986D-01 EUMP2 = -0.32373375741493D+03
alpha-alpha T2 = 0.7639814001D-03 E2= -0.3114507741D-02
alpha-beta T2 = 0.3732376361D-01 E2= -0.3789810483D-01
beta-beta T2 = 0.7639814001D-03 E2= -0.3114507741D-02
ANorm= 0.1019240760D+01
E2 = -0.4412712031D-01 EUMP2 = -0.32375868698538D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.32371455987D+03 E(PMP2)= -0.32373375741D+03
Leave Link 804 at Wed Mar 27 04:29:30 2019, MaxMem= 33554432 cpu: 1.4
E(PUHF)= -0.32371455987D+03 E(PMP2)= -0.32375868699D+03
Leave Link 804 at Wed Mar 27 20:15:49 2019, MaxMem= 33554432 cpu: 1.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 10 NFV= 0.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -558,123 +558,115 @@
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
MP4(R+Q)= 0.50222199D-02
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
MP4(R+Q)= 0.62387500D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 7.3339030D-03 conv= 1.00D-05.
RLE energy= -0.0185718504
E3= -0.43754401D-02 EROMP3= -0.32373813286D+03
E4(SDQ)= -0.20177330D-02 ROMP4(SDQ)= -0.32374015059D+03
Norm of the A-vectors is 1.1479062D-02 conv= 1.00D-05.
RLE energy= -0.0433060399
E3= -0.54021019D-02 EROMP3= -0.32376408909D+03
E4(SDQ)= -0.25963280D-02 ROMP4(SDQ)= -0.32376668542D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.18550770E-01 E(Corr)= -323.73311064
NORM(A)= 0.10155029D+01
DE(Corr)= -0.43290472E-01 E(Corr)= -323.75785034
NORM(A)= 0.10177266D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.9357758D-02 conv= 1.00D-05.
RLE energy= -0.0188456321
DE(Corr)= -0.22783481E-01 E(CORR)= -323.73734335 Delta=-4.23D-03
NORM(A)= 0.10160976D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.4808986D-01 conv= 1.00D-05.
RLE energy= -0.0440723063
DE(Corr)= -0.48498396E-01 E(CORR)= -323.76305826 Delta=-5.21D-03
NORM(A)= 0.10190719D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.7210389D-02 conv= 1.00D-05.
RLE energy= -0.0207528185
DE(Corr)= -0.22932127E-01 E(CORR)= -323.73749199 Delta=-1.49D-04
NORM(A)= 0.10207568D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.3206484D-01 conv= 1.00D-05.
RLE energy= -0.0468696531
DE(Corr)= -0.48926675E-01 E(CORR)= -323.76348654 Delta=-4.28D-04
NORM(A)= 0.10246376D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.2835795D-02 conv= 1.00D-05.
RLE energy= -0.0746611342
DE(Corr)= -0.23897312E-01 E(CORR)= -323.73845718 Delta=-9.65D-04
NORM(A)= 0.14823595D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 9.6867538D-02 conv= 1.00D-05.
RLE energy= -0.0528338490
DE(Corr)= -0.50194140E-01 E(CORR)= -323.76475401 Delta=-1.27D-03
NORM(A)= 0.10429195D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.7852453D-01 conv= 1.00D-05.
RLE energy= -0.0335219913
DE(Corr)= -0.45834287E-01 E(CORR)= -323.76039415 Delta=-2.19D-02
NORM(A)= 0.10775298D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.1054815D-02 conv= 1.00D-05.
RLE energy= -0.0541062364
DE(Corr)= -0.53194261E-01 E(CORR)= -323.76775413 Delta=-3.00D-03
NORM(A)= 0.10478716D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 5.3118759D-02 conv= 1.00D-05.
RLE energy= -0.0264894888
DE(Corr)= -0.30378851E-01 E(CORR)= -323.74493872 Delta= 1.55D-02
NORM(A)= 0.10411836D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 8.0620512D-03 conv= 1.00D-05.
RLE energy= -0.0535251593
DE(Corr)= -0.53817155E-01 E(CORR)= -323.76837702 Delta=-6.23D-04
NORM(A)= 0.10457037D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.1001472D-03 conv= 1.00D-05.
RLE energy= -0.0270692100
DE(Corr)= -0.26907159E-01 E(CORR)= -323.74146702 Delta= 3.47D-03
NORM(A)= 0.10438538D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 7.7241754D-04 conv= 1.00D-05.
RLE energy= -0.0535628795
DE(Corr)= -0.53541797E-01 E(CORR)= -323.76810166 Delta= 2.75D-04
NORM(A)= 0.10458836D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.0950893D-03 conv= 1.00D-05.
RLE energy= -0.0273356396
DE(Corr)= -0.27185671E-01 E(CORR)= -323.74174554 Delta=-2.79D-04
NORM(A)= 0.10451519D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.2018901D-04 conv= 1.00D-05.
RLE energy= -0.0535588640
DE(Corr)= -0.53559123E-01 E(CORR)= -323.76811899 Delta=-1.73D-05
NORM(A)= 0.10458805D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.2584472D-04 conv= 1.00D-05.
RLE energy= -0.0273232690
DE(Corr)= -0.27311476E-01 E(CORR)= -323.74187134 Delta=-1.26D-04
NORM(A)= 0.10450951D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 8.4688630D-05 conv= 1.00D-05.
RLE energy= -0.0535573295
DE(Corr)= -0.53558215E-01 E(CORR)= -323.76811808 Delta= 9.09D-07
NORM(A)= 0.10458746D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.0605207D-04 conv= 1.00D-05.
RLE energy= -0.0272886269
DE(Corr)= -0.27304927E-01 E(CORR)= -323.74186479 Delta= 6.55D-06
NORM(A)= 0.10449323D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 3.2675287D-05 conv= 1.00D-05.
RLE energy= -0.0535574576
DE(Corr)= -0.53557495E-01 E(CORR)= -323.76811736 Delta= 7.20D-07
NORM(A)= 0.10458743D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.9217319D-05 conv= 1.00D-05.
RLE energy= -0.0272891309
DE(Corr)= -0.27288845E-01 E(CORR)= -323.74184871 Delta= 1.61D-05
NORM(A)= 0.10449349D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.0935670D-05 conv= 1.00D-05.
RLE energy= -0.0535573584
DE(Corr)= -0.53557397E-01 E(CORR)= -323.76811726 Delta= 9.72D-08
NORM(A)= 0.10458740D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.8529189D-06 conv= 1.00D-05.
RLE energy= -0.0272889777
DE(Corr)= -0.27289015E-01 E(CORR)= -323.74184888 Delta=-1.70D-07
NORM(A)= 0.10449343D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.4860663D-06 conv= 1.00D-05.
RLE energy= -0.0272889944
DE(Corr)= -0.27288989E-01 E(CORR)= -323.74184885 Delta= 2.62D-08
NORM(A)= 0.10449344D+01
CI/CC converged in 13 iterations to DelEn= 2.62D-08 Conv= 1.00D-07 ErrA1= 2.49D-06 Conv= 1.00D-05
Largest amplitude= 9.84D-02
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.32374184885D+03
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 4.7086386D-06 conv= 1.00D-05.
RLE energy= -0.0535574137
DE(Corr)= -0.53557398E-01 E(CORR)= -323.76811726 Delta=-1.73D-10
NORM(A)= 0.10458742D+01
CI/CC converged in 12 iterations to DelEn=-1.73D-10 Conv= 1.00D-07 ErrA1= 4.71D-06 Conv= 1.00D-05
Largest amplitude= 9.63D-02
Time for triples= 83.23 seconds.
T4(CCSD)= -0.10128206D-02
T5(CCSD)= 0.46624850D-04
CCSD(T)= -0.32376908346D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 04:29:39 2019, MaxMem= 33554432 cpu: 2.3
Leave Link 913 at Wed Mar 27 20:29:31 2019, MaxMem= 33554432 cpu: 92.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -3464,25 +3456,18 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 04:29:39 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 601 at Wed Mar 27 20:29:31 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Na2\LOOS\27-Mar-2019\0\\#
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Versi
on=ES64L-G09RevD.01\State=1-SGG\HF=-323.7145599\MP2=-323.7337574\MP3=-
323.7381329\PUHF=-323.7145599\PMP2-0=-323.7337574\MP4SDQ=-323.7401506\
CCSD=-323.7418489\CCSD(T)=-323.7418489\RMSD=8.720e-09\PG=D*H [C*(Na1.N
a1)]\\@
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Na2\LOOS\27-Mar-2019\0\\
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,1
\Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.71455
99\MP2=-323.758687\MP3=-323.7640891\PUHF=-323.7145599\PMP2-0=-323.7586
87\MP4SDQ=-323.7666854\CCSD=-323.7681173\CCSD(T)=-323.7690835\RMSD=8.7
20e-09\PG=D*H [C*(Na1.Na1)]\\@
IT WAS A GAME, A VERY INTERESTING GAME ONE COULD
PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS,
ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN
THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO
FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS
TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE
PHYSICIST TO DO SECOND-RATE WORK.
P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS
DIRECTIONS IN PHYSICS, 1978, P. 7
Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 04:29:39 2019.
THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD
FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE
Job cpu time: 0 days 0 hours 1 minutes 36.1 seconds.
File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 20:29:32 2019.

908
G09/Mixed_core/Molecules/vtz/NaCl.out
View File

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