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added Li2.out BeH.out LiH.out Na2.out for mixed core in vqz

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eginer 2019-04-02 12:28:53 +02:00
parent c293cb38e7
commit 94de9393e0
7 changed files with 575 additions and 615 deletions
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282
G09/Mixed_core/Molecules/vqz/BeH.out
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@ -2,8 +2,8 @@
Input=BeH.inp
Output=BeH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-41101.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41102.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-51886.inp" -scrdir="/mnt/beegfs/tmpdir/42179/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 51887.
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
29-Mar-2019
30-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVQZ pop=full gfprint
-------------------------------------
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=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 Fri Mar 29 11:44:14 2019, MaxMem= 0 cpu: 0.0
Leave Link 1 at Sat Mar 30 23:17:43 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
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(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
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Leave Link 202 at Sat Mar 30 23:17:44 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -231,17 +231,17 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Fri Mar 29 11:44:14 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 301 at Sat Mar 30 23:17:44 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 85 RedAO= T EigKep= 1.99D-03 NBF= 35 10 20 20
NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 20 20
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Leave Link 302 at Sat Mar 30 23:17:44 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Mar 29 11:44:14 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Sat Mar 30 23:17:44 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 4.26D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
@ -267,7 +267,7 @@
(SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA)
(PI) (PI) (SG) (SG)
The electronic state of the initial guess is 2-SG.
Leave Link 401 at Fri Mar 29 11:44:15 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
@ -444,7 +444,7 @@
KE= 1.514824875785D+01 PE=-3.793381586314D+01 EE= 6.057350472991D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Mar 29 11:44:17 2019, MaxMem= 33554432 cpu: 1.6
Leave Link 502 at Sat Mar 30 23:17:46 2019, MaxMem= 33554432 cpu: 1.4
(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
@ -456,59 +456,51 @@
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= 4.26D-02 ExpMax= 1.46D+04 ExpMxC= 1.41D+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 4.51D-04
Largest core mixing into a valence orbital is 7.51D-05
Largest valence mixing into a core orbital is 4.77D-04
Largest core mixing into a valence orbital is 6.53D-05
Range of M.O.s used for correlation: 2 85
NBasis= 85 NAE= 3 NBE= 2 NFC= 1 NFV= 0
NROrb= 84 NOA= 2 NOB= 1 NVA= 82 NVB= 83
Singles contribution to E2= -0.1449771289D-03
Leave Link 801 at Fri Mar 29 11:44:18 2019, MaxMem= 33554432 cpu: 1.0
Range of M.O.s used for correlation: 1 85
NBasis= 85 NAE= 3 NBE= 2 NFC= 0 NFV= 0
NROrb= 85 NOA= 3 NOB= 2 NVA= 82 NVB= 83
Singles contribution to E2= -0.1556399356D-03
Leave Link 801 at Sat Mar 30 23:17:47 2019, MaxMem= 33554432 cpu: 0.9
(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= 33119195
LASXX= 149226 LTotXX= 149226 LenRXX= 149226
LTotAB= 156890 MaxLAS= 934920 LenRXY= 934920
NonZer= 991368 LenScr= 2162688 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3246834
ModeAB= 2 MOrb= 3 LenV= 33116444
LASXX= 231189 LTotXX= 231189 LenRXX= 231189
LTotAB= 243210 MaxLAS= 1419075 LenRXY= 1419075
NonZer= 1504755 LenScr= 2883584 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 4533848
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= 33119195
LASXX= 75138 LTotXX= 75138 LenRXX= 467460
LTotAB= 74902 MaxLAS= 467460 LenRXY= 74902
NonZer= 495684 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1984154
ModeAB= 2 MOrb= 2 LenV= 33116444
LASXX= 155274 LTotXX= 155274 LenRXX= 946050
LTotAB= 150807 MaxLAS= 946050 LenRXY= 150807
NonZer= 1003170 LenScr= 2162688 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3259545
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 = 0.9270092877D-03 E2= -0.1600379917D-02
alpha-beta T2 = 0.1443890931D-01 E2= -0.3341011378D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1007737814D+01
E2 = -0.3515547082D-01 EUMP2 = -0.15188214126894D+02
alpha-alpha T2 = 0.1033220160D-02 E2= -0.2505054873D-02
alpha-beta T2 = 0.1563870010D-01 E2= -0.5293459499D-01
beta-beta T2 = 0.4383376928D-04 E2= -0.3798079455D-03
ANorm= 0.1008408049D+01
E2 = -0.5597509774D-01 EUMP2 = -0.15209033753818D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.15153058656D+02 E(PMP2)= -0.15188214127D+02
Leave Link 804 at Fri Mar 29 11:44:22 2019, MaxMem= 33554432 cpu: 3.8
E(PUHF)= -0.15153058656D+02 E(PMP2)= -0.15209033754D+02
Leave Link 804 at Sat Mar 30 23:17:51 2019, MaxMem= 33554432 cpu: 4.1
(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.
@ -523,107 +515,115 @@
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)= 0.68639559D-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)= 0.88987974D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 4.2947926D-03 conv= 1.00D-05.
RLE energy= -0.0346245806
E3= -0.63224568D-02 EROMP3= -0.15194536584D+02
E4(SDQ)= -0.18578919D-02 ROMP4(SDQ)= -0.15196394476D+02
Norm of the A-vectors is 4.8629723D-03 conv= 1.00D-05.
RLE energy= -0.0553690138
E3= -0.82838103D-02 EROMP3= -0.15217317564D+02
E4(SDQ)= -0.20179625D-02 ROMP4(SDQ)= -0.15219335527D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.34616265E-01 E(Corr)= -15.187674921
NORM(A)= 0.10074396D+01
DE(Corr)= -0.55362253E-01 E(Corr)= -15.208420909
NORM(A)= 0.10080847D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 5.7205604D-02 conv= 1.00D-05.
RLE energy= -0.0350072695
DE(Corr)= -0.40828656E-01 E(CORR)= -15.193887312 Delta=-6.21D-03
NORM(A)= 0.10076665D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 6.5031618D-02 conv= 1.00D-05.
RLE energy= -0.0561633433
DE(Corr)= -0.63525452E-01 E(CORR)= -15.216584108 Delta=-8.16D-03
NORM(A)= 0.10084509D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 5.5124680D-02 conv= 1.00D-05.
RLE energy= -0.0373513727
DE(Corr)= -0.40960682E-01 E(CORR)= -15.194019339 Delta=-1.32D-04
NORM(A)= 0.10092446D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 6.1048855D-02 conv= 1.00D-05.
RLE energy= -0.0587906226
DE(Corr)= -0.63753835E-01 E(CORR)= -15.216812491 Delta=-2.28D-04
NORM(A)= 0.10099211D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 4.2102983D-02 conv= 1.00D-05.
RLE energy= -0.0442574873
DE(Corr)= -0.41792032E-01 E(CORR)= -15.194850688 Delta=-8.31D-04
NORM(A)= 0.10161980D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 4.7250585D-02 conv= 1.00D-05.
RLE energy= -0.0192579678
DE(Corr)= -0.64566077E-01 E(CORR)= -15.217624733 Delta=-8.12D-04
NORM(A)= 0.10150651D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.8345381D-03 conv= 1.00D-05.
RLE energy= -0.0452151015
DE(Corr)= -0.44381988E-01 E(CORR)= -15.197440644 Delta=-2.59D-03
NORM(A)= 0.10177326D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 2.5253002D-01 conv= 1.00D-05.
RLE energy= -0.0633623006
DE(Corr)= -0.51173133E-01 E(CORR)= -15.204231789 Delta= 1.34D-02
NORM(A)= 0.10139960D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 4.3015053D-03 conv= 1.00D-05.
RLE energy= -0.0444954946
DE(Corr)= -0.44759183E-01 E(CORR)= -15.197817839 Delta=-3.77D-04
NORM(A)= 0.10168545D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 2.1365947D-02 conv= 1.00D-05.
RLE energy= -0.0675217238
DE(Corr)= -0.66165651E-01 E(CORR)= -15.219224307 Delta=-1.50D-02
NORM(A)= 0.10176796D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 2.7188685D-04 conv= 1.00D-05.
RLE energy= -0.0445094685
DE(Corr)= -0.44501145E-01 E(CORR)= -15.197559801 Delta= 2.58D-04
NORM(A)= 0.10168842D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.1848706D-03 conv= 1.00D-05.
RLE energy= -0.0673402142
DE(Corr)= -0.67447047E-01 E(CORR)= -15.220505703 Delta=-1.28D-03
NORM(A)= 0.10173206D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.1345976D-04 conv= 1.00D-05.
RLE energy= -0.0445066949
DE(Corr)= -0.44507049E-01 E(CORR)= -15.197565705 Delta=-5.90D-06
NORM(A)= 0.10168792D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 4.1237335D-04 conv= 1.00D-05.
RLE energy= -0.0674029875
DE(Corr)= -0.67369733E-01 E(CORR)= -15.220428389 Delta= 7.73D-05
NORM(A)= 0.10174465D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 3.5813154D-05 conv= 1.00D-05.
RLE energy= -0.0445062365
DE(Corr)= -0.44506240E-01 E(CORR)= -15.197564896 Delta= 8.10D-07
NORM(A)= 0.10168789D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 8.8143018D-05 conv= 1.00D-05.
RLE energy= -0.0673955792
DE(Corr)= -0.67397746E-01 E(CORR)= -15.220456402 Delta=-2.80D-05
NORM(A)= 0.10174314D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 1.2327548D-05 conv= 1.00D-05.
RLE energy= -0.0445060648
DE(Corr)= -0.44506099E-01 E(CORR)= -15.197564755 Delta= 1.41D-07
NORM(A)= 0.10168787D+01
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 2.9502179D-05 conv= 1.00D-05.
RLE energy= -0.0673936367
DE(Corr)= -0.67394539E-01 E(CORR)= -15.220453195 Delta= 3.21D-06
NORM(A)= 0.10174269D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 6
NAB= 2 NAA= 1 NBB= 0.
Norm of the A-vectors is 3.4979351D-06 conv= 1.00D-05.
RLE energy= -0.0445061360
DE(Corr)= -0.44506067E-01 E(CORR)= -15.197564723 Delta= 3.14D-08
NORM(A)= 0.10168791D+01
CI/CC converged in 11 iterations to DelEn= 3.14D-08 Conv= 1.00D-07 ErrA1= 3.50D-06 Conv= 1.00D-05
Largest amplitude= 3.26D-02
Time for triples= 5.21 seconds.
T4(CCSD)= -0.57412290D-03
T5(CCSD)= -0.17865262D-05
CCSD(T)= -0.15198140633D+02
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 6.7788554D-06 conv= 1.00D-05.
RLE energy= -0.0673936553
DE(Corr)= -0.67393643E-01 E(CORR)= -15.220452299 Delta= 8.96D-07
NORM(A)= 0.10174269D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 2.4159716D-06 conv= 1.00D-05.
RLE energy= -0.0673936473
DE(Corr)= -0.67393638E-01 E(CORR)= -15.220452294 Delta= 5.49D-09
NORM(A)= 0.10174270D+01
CI/CC converged in 12 iterations to DelEn= 5.49D-09 Conv= 1.00D-07 ErrA1= 2.42D-06 Conv= 1.00D-05
Largest amplitude= 3.20D-02
Time for triples= 11.24 seconds.
T4(CCSD)= -0.72605184D-03
T5(CCSD)= 0.42959536D-05
CCSD(T)= -0.15221174050D+02
Discarding MO integrals.
Leave Link 913 at Fri Mar 29 11:45:02 2019, MaxMem= 33554432 cpu: 8.3
Leave Link 913 at Sat Mar 30 23:19:07 2019, MaxMem= 33554432 cpu: 15.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -4761,19 +4761,27 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Mar 29 11:45:02 2019, MaxMem= 33554432 cpu: 0.3
Leave Link 601 at Sat Mar 30 23:19:08 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\Be1H1(2)\LOOS\29-Mar-2019
\0\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\\
Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1530587\MP2=-15.1882141\MP3
=-15.1945366\PUHF=-15.1530587\PMP2-0=-15.1882141\MP4SDQ=-15.1963945\CC
SD=-15.1975647\CCSD(T)=-15.1981406\RMSD=2.914e-09\PG=C*V [C*(H1Be1)]\\
@
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\Be1H1(2)\LOOS\30-Mar-201
9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2
\\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.15
30587\MP2=-15.2090338\MP3=-15.2173176\PUHF=-15.1530587\PMP2-0=-15.2090
338\MP4SDQ=-15.2193355\CCSD=-15.2204523\CCSD(T)=-15.221174\RMSD=2.914e
-09\PG=C*V [C*(H1Be1)]\\@
THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT.
THESE ARE THE TIMES THAT TRY MENS SOULS.
THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS,
SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW,
DESERVES THE LOVE AND THANKS OF MAN AND WOMAN.
TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED,
YET WE HAVE THIS CONSOLATION WITH US,
THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH.
WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY,
'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE.
-- PETER'S THEORY OF RELATIVITY
Job cpu time: 0 days 0 hours 0 minutes 15.9 seconds.
File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Mar 29 11:45:02 2019.
-- TOM PAINE
Job cpu time: 0 days 0 hours 0 minutes 23.1 seconds.
File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Sat Mar 30 23:19:08 2019.

295
G09/Mixed_core/Molecules/vqz/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/42176/Gau-48548.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48549.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-61549.inp" -scrdir="/mnt/beegfs/tmpdir/42179/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 61550.
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
30-Mar-2019
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVQZ pop=full gfprint
-------------------------------------
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=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 Sat Mar 30 12:16:13 2019, MaxMem= 0 cpu: 0.0
Leave Link 1 at Mon Apr 1 08:37:51 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 Sat Mar 30 12:16:13 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 101 at Mon Apr 1 08:37:51 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 Sat Mar 30 12:16:13 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 202 at Mon Apr 1 08:37:51 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -261,7 +261,7 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Sat Mar 30 12:16:13 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 301 at Mon Apr 1 08:37:51 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
@ -269,10 +269,10 @@
One-electron integral symmetry used in STVInt
NBasis= 110 RedAO= T EigKep= 4.29D-04 NBF= 22 7 13 13 7 22 13 13
NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 22 7 13 13 7 22 13 13
Leave Link 302 at Sat Mar 30 12:16:13 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 302 at Mon Apr 1 08:37:51 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Sat Mar 30 12:16:13 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Mon Apr 1 08:37:51 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 6.43D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -302,7 +302,7 @@
(PIG) (PIG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTU)
(DLTU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Sat Mar 30 12:16:13 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 401 at Mon Apr 1 08:37:52 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
@ -438,7 +438,7 @@
KE= 1.488198932834D+01 PE=-3.794812619041D+01 EE= 6.444277515144D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Sat Mar 30 12:16:15 2019, MaxMem= 33554432 cpu: 1.9
Leave Link 502 at Mon Apr 1 08:37:54 2019, MaxMem= 33554432 cpu: 2.2
(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
@ -450,66 +450,57 @@
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= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 6.43D+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
DSYEVD-2 returned Info= 1623 IAlg= 4 N= 55 NDim= 55 NE2= 609099 trying DSYEV.
Largest valence mixing into a core orbital is 6.69D-04
Largest core mixing into a valence orbital is 2.64D-04
Largest valence mixing into a core orbital is 6.69D-04
Largest core mixing into a valence orbital is 2.64D-04
Range of M.O.s used for correlation: 3 110
NBasis= 110 NAE= 3 NBE= 3 NFC= 2 NFV= 0
NROrb= 108 NOA= 1 NOB= 1 NVA= 107 NVB= 107
Range of M.O.s used for correlation: 1 110
NBasis= 110 NAE= 3 NBE= 3 NFC= 0 NFV= 0
NROrb= 110 NOA= 3 NOB= 3 NVA= 107 NVB= 107
**** Warning!!: The largest alpha MO coefficient is 0.14662816D+02
**** Warning!!: The largest beta MO coefficient is 0.14662816D+02
Singles contribution to E2= -0.2281768523D-16
Leave Link 801 at Sat Mar 30 12:16:17 2019, MaxMem= 33554432 cpu: 1.3
Singles contribution to E2= -0.2373569626D-16
Leave Link 801 at Mon Apr 1 08:37:56 2019, MaxMem= 33554432 cpu: 1.3
(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= 32985718
LASXX= 79572 LTotXX= 79572 LenRXX= 162186
LTotAB= 82614 MaxLAS= 591192 LenRXY= 0
NonZer= 241758 LenScr= 720896 LnRSAI= 591192
LnScr1= 1441792 LExtra= 0 Total= 2916066
ModeAB= 4 MOrb= 3 LenV= 32978604
LASXX= 250906 LTotXX= 250906 LenRXX= 511596
LTotAB= 260690 MaxLAS= 1806420 LenRXY= 0
NonZer= 762502 LenScr= 1572864 LnRSAI= 1806420
LnScr1= 3276800 LExtra= 0 Total= 7167680
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= 32985718
LASXX= 79572 LTotXX= 79572 LenRXX= 160530
LTotAB= 80958 MaxLAS= 591192 LenRXY= 0
NonZer= 240102 LenScr= 720896 LnRSAI= 591192
LnScr1= 1441792 LExtra= 0 Total= 2914410
ModeAB= 4 MOrb= 3 LenV= 32978604
LASXX= 250906 LTotXX= 250906 LenRXX= 496309
LTotAB= 245403 MaxLAS= 1806420 LenRXY= 0
NonZer= 747215 LenScr= 1572864 LnRSAI= 1806420
LnScr1= 3276800 LExtra= 0 Total= 7152393
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 = 0.3401366332D-01 E2= -0.2208696457D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1016864624D+01
E2 = -0.2208696457D-01 EUMP2 = -0.14893815819656D+02
alpha-alpha T2 = 0.1164740706D-03 E2= -0.4855718283D-03
alpha-beta T2 = 0.3759439006D-01 E2= -0.5342057546D-01
beta-beta T2 = 0.1164740706D-03 E2= -0.4855718283D-03
ANorm= 0.1018738111D+01
E2 = -0.5439171912D-01 EUMP2 = -0.14926120574205D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.14871728855D+02 E(PMP2)= -0.14893815820D+02
Leave Link 804 at Sat Mar 30 12:16:21 2019, MaxMem= 33554432 cpu: 4.4
E(PUHF)= -0.14871728855D+02 E(PMP2)= -0.14926120574D+02
Leave Link 804 at Mon Apr 1 08:38:02 2019, MaxMem= 33554432 cpu: 6.0
(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.
@ -524,115 +515,131 @@
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)= 0.55146737D-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)= 0.98325051D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 7.6873760D-03 conv= 1.00D-05.
RLE energy= -0.0213604185
E3= -0.47634151D-02 EROMP3= -0.14898579235D+02
E4(SDQ)= -0.26495728D-02 ROMP4(SDQ)= -0.14901228808D+02
Norm of the A-vectors is 9.7801446D-03 conv= 1.00D-05.
RLE energy= -0.0534649533
E3= -0.88896746D-02 EROMP3= -0.14935010249D+02
E4(SDQ)= -0.31238862D-02 ROMP4(SDQ)= -0.14938134135D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.21335706E-01 E(Corr)= -14.893064561
NORM(A)= 0.10156028D+01
DE(Corr)= -0.53448889E-01 E(Corr)= -14.925177744
NORM(A)= 0.10172529D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.1969522D-02 conv= 1.00D-05.
RLE energy= -0.0216425617
DE(Corr)= -0.25924668E-01 E(CORR)= -14.897653523 Delta=-4.59D-03
NORM(A)= 0.10161903D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 9.5650662D-02 conv= 1.00D-05.
RLE energy= -0.0550659774
DE(Corr)= -0.62133678E-01 E(CORR)= -14.933862533 Delta=-8.68D-03
NORM(A)= 0.10190667D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.9982664D-02 conv= 1.00D-05.
RLE energy= -0.0248325931
DE(Corr)= -0.26107640E-01 E(CORR)= -14.897836495 Delta=-1.83D-04
NORM(A)= 0.10237008D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 8.5991169D-02 conv= 1.00D-05.
RLE energy= -0.0567895820
DE(Corr)= -0.62782025E-01 E(CORR)= -14.934510880 Delta=-6.48D-04
NORM(A)= 0.10218889D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.9584809D-02 conv= 1.00D-05.
RLE energy= 0.0150330347
DE(Corr)= -0.27852083E-01 E(CORR)= -14.899580938 Delta=-1.74D-03
NORM(A)= 0.10965681D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 7.5770898D-02 conv= 1.00D-05.
RLE energy= -0.4455317343
DE(Corr)= -0.63484404E-01 E(CORR)= -14.935213260 Delta=-7.02D-04
NORM(A)= 0.47380196D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.6786384D-01 conv= 1.00D-05.
RLE energy= -0.0254620713
DE(Corr)= -0.19467389E-02 E(CORR)= -14.873675594 Delta= 2.59D-02
NORM(A)= 0.10258493D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 4.9259173D+00 conv= 1.00D-05.
RLE energy= -0.0061400624
DE(Corr)= -0.69960765E-01 E(CORR)= -14.941689621 Delta=-6.48D-03
NORM(A)= 0.10522188D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.5042192D-02 conv= 1.00D-05.
RLE energy= -0.0330316563
DE(Corr)= -0.28258836E-01 E(CORR)= -14.899987691 Delta=-2.63D-02
NORM(A)= 0.10552789D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 3.5697592D-01 conv= 1.00D-05.
RLE energy= -0.0662615660
DE(Corr)= -0.40506157E-01 E(CORR)= -14.912235012 Delta= 2.95D-02
NORM(A)= 0.10404569D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 8.2107374D-03 conv= 1.00D-05.
RLE energy= -0.0318283206
DE(Corr)= -0.32493469E-01 E(CORR)= -14.904222324 Delta=-4.23D-03
NORM(A)= 0.10495588D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.8172244D-02 conv= 1.00D-05.
RLE energy= -0.0665816060
DE(Corr)= -0.67482825E-01 E(CORR)= -14.939211680 Delta=-2.70D-02
NORM(A)= 0.10417437D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.1553446D-04 conv= 1.00D-05.
RLE energy= -0.0319613803
DE(Corr)= -0.31881330E-01 E(CORR)= -14.903610185 Delta= 6.12D-04
NORM(A)= 0.10501870D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.5639926D-02 conv= 1.00D-05.
RLE energy= -0.0673831567
DE(Corr)= -0.67643863E-01 E(CORR)= -14.939372718 Delta=-1.61D-04
NORM(A)= 0.10449693D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.9823672D-04 conv= 1.00D-05.
RLE energy= -0.0319722299
DE(Corr)= -0.31954686E-01 E(CORR)= -14.903683541 Delta=-7.34D-05
NORM(A)= 0.10502354D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 9.7460080D-03 conv= 1.00D-05.
RLE energy= -0.0684042917
DE(Corr)= -0.68041817E-01 E(CORR)= -14.939770673 Delta=-3.98D-04
NORM(A)= 0.10493494D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.9640378D-04 conv= 1.00D-05.
RLE energy= -0.0319490165
DE(Corr)= -0.31961161E-01 E(CORR)= -14.903690016 Delta=-6.47D-06
NORM(A)= 0.10501224D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.1700507D-03 conv= 1.00D-05.
RLE energy= -0.0686821972
DE(Corr)= -0.68549142E-01 E(CORR)= -14.940277997 Delta=-5.07D-04
NORM(A)= 0.10505889D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.9804701D-05 conv= 1.00D-05.
RLE energy= -0.0319489107
DE(Corr)= -0.31948999E-01 E(CORR)= -14.903677854 Delta= 1.22D-05
NORM(A)= 0.10501218D+01
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 8.9501224D-05 conv= 1.00D-05.
RLE energy= -0.0686845807
DE(Corr)= -0.68684253E-01 E(CORR)= -14.940413108 Delta=-1.35D-04
NORM(A)= 0.10505985D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.9131188D-06 conv= 1.00D-05.
RLE energy= -0.0319490734
DE(Corr)= -0.31949017E-01 E(CORR)= -14.903677872 Delta=-1.79D-08
NORM(A)= 0.10501224D+01
CI/CC converged in 12 iterations to DelEn=-1.79D-08 Conv= 1.00D-07 ErrA1= 6.91D-06 Conv= 1.00D-05
Largest amplitude= 8.20D-02
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.14903677872D+02
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.8109103D-05 conv= 1.00D-05.
RLE energy= -0.0686857858
DE(Corr)= -0.68685315E-01 E(CORR)= -14.940414170 Delta=-1.06D-06
NORM(A)= 0.10506027D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 9.7913017D-06 conv= 1.00D-05.
RLE energy= -0.0686857050
DE(Corr)= -0.68685668E-01 E(CORR)= -14.940414523 Delta=-3.53D-07
NORM(A)= 0.10506024D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.9603690D-06 conv= 1.00D-05.
RLE energy= -0.0686857010
DE(Corr)= -0.68685698E-01 E(CORR)= -14.940414553 Delta=-3.01D-08
NORM(A)= 0.10506024D+01
CI/CC converged in 14 iterations to DelEn=-3.01D-08 Conv= 1.00D-07 ErrA1= 2.96D-06 Conv= 1.00D-05
Largest amplitude= 7.97D-02
Time for triples= 62.48 seconds.
T4(CCSD)= -0.49202587D-03
T5(CCSD)= 0.35203850D-05
CCSD(T)= -0.14940903058D+02
Discarding MO integrals.
Leave Link 913 at Sat Mar 30 12:16:31 2019, MaxMem= 33554432 cpu: 3.8
Leave Link 913 at Mon Apr 1 08:43:36 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.
@ -7339,18 +7346,18 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Sat Mar 30 12:16:31 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 601 at Mon Apr 1 08:43:37 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\Li2\LOOS\30-Mar-2019\0\\#
p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Vers
ion=ES64L-G09RevD.01\State=1-SGG\HF=-14.8717289\MP2=-14.8938158\MP3=-1
4.8985792\PUHF=-14.8717289\PMP2-0=-14.8938158\MP4SDQ=-14.9012288\CCSD=
-14.9036779\CCSD(T)=-14.9036779\RMSD=1.558e-09\PG=D*H [C*(Li1.Li1)]\\@
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\Li2\LOOS\01-Apr-2019\0\\
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0,1
\Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.87172
89\MP2=-14.9261206\MP3=-14.9350102\PUHF=-14.8717289\PMP2-0=-14.9261206
\MP4SDQ=-14.9381341\CCSD=-14.9404146\CCSD(T)=-14.9409031\RMSD=1.558e-0
9\PG=D*H [C*(Li1.Li1)]\\@
THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS
TEND TO VANISH INTO THIN AIR.
-- R.S. MULLIKEN, J.C.P. 43,S2(1965)
Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds.
File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Sat Mar 30 12:16:31 2019.
NATURE REVEALS EVERY SECRET ONCE.
- RALPH WALDO EMERSON
Job cpu time: 0 days 0 hours 1 minutes 22.1 seconds.
File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 08:43:37 2019.

270
G09/Mixed_core/Molecules/vqz/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/42176/Gau-48636.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48637.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-61633.inp" -scrdir="/mnt/beegfs/tmpdir/42179/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 61634.
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
30-Mar-2019
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVQZ pop=full gfprint
-------------------------------------
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=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 Sat Mar 30 12:34:31 2019, MaxMem= 0 cpu: 0.0
Leave Link 1 at Mon Apr 1 08:54:46 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 Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 101 at Mon Apr 1 08:54:46 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 Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 202 at Mon Apr 1 08:54:46 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -231,17 +231,17 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 301 at Mon Apr 1 08:54:46 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= 85 RedAO= T EigKep= 2.09D-03 NBF= 35 10 20 20
NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 20 20
Leave Link 302 at Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 302 at Mon Apr 1 08:54:46 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Sat Mar 30 12:34:31 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Mon Apr 1 08:54:46 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 8.26D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -267,7 +267,7 @@
(DLTA) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
(DLTA) (DLTA) (SG) (PI) (PI)
The electronic state of the initial guess is 1-SG.
Leave Link 401 at Sat Mar 30 12:34:32 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 401 at Mon Apr 1 08:54:47 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
@ -403,7 +403,7 @@
KE= 7.982129617549D+00 PE=-2.042752621232D+01 EE= 3.474937601709D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Sat Mar 30 12:34:33 2019, MaxMem= 33554432 cpu: 1.4
Leave Link 502 at Mon Apr 1 08:54:48 2019, MaxMem= 33554432 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
@ -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>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 8.26D+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 6.45D-04
Largest core mixing into a valence orbital is 9.55D-05
Largest valence mixing into a core orbital is 6.45D-04
Largest core mixing into a valence orbital is 9.55D-05
Range of M.O.s used for correlation: 2 85
NBasis= 85 NAE= 2 NBE= 2 NFC= 1 NFV= 0
NROrb= 84 NOA= 1 NOB= 1 NVA= 83 NVB= 83
Singles contribution to E2= -0.8521802631D-16
Leave Link 801 at Sat Mar 30 12:34:34 2019, MaxMem= 33554432 cpu: 1.0
Range of M.O.s used for correlation: 1 85
NBasis= 85 NAE= 2 NBE= 2 NFC= 0 NFV= 0
NROrb= 85 NOA= 2 NOB= 2 NVA= 83 NVB= 83
Singles contribution to E2= -0.9145810081D-16
Leave Link 801 at Mon Apr 1 08:54:49 2019, MaxMem= 33554432 cpu: 0.9
(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= 33118976
LASXX= 75138 LTotXX= 75138 LenRXX= 75138
LTotAB= 78980 MaxLAS= 467460 LenRXY= 467460
NonZer= 495684 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1984390
ModeAB= 2 MOrb= 2 LenV= 33116235
LASXX= 155274 LTotXX= 155274 LenRXX= 155274
LTotAB= 163245 MaxLAS= 946050 LenRXY= 946050
NonZer= 1003170 LenScr= 2162688 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3264012
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= 33118976
LASXX= 75138 LTotXX= 75138 LenRXX= 75138
LTotAB= 76924 MaxLAS= 467460 LenRXY= 467460
NonZer= 495684 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1984390
ModeAB= 2 MOrb= 2 LenV= 33116235
LASXX= 155274 LTotXX= 155274 LenRXX= 946050
LTotAB= 154884 MaxLAS= 946050 LenRXY= 154884
NonZer= 1003170 LenScr= 2162688 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3263622
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 = 0.1534863668D-01 E2= -0.2891514999D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1007645095D+01
E2 = -0.2891514999D-01 EUMP2 = -0.80160960986076D+01
alpha-alpha T2 = 0.6000134307D-04 E2= -0.2866376339D-03
alpha-beta T2 = 0.1711797398D-01 E2= -0.4446848811D-01
beta-beta T2 = 0.6000134307D-04 E2= -0.2866376339D-03
ANorm= 0.1008582162D+01
E2 = -0.4504176337D-01 EUMP2 = -0.80322227119962D+01
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.79871809486D+01 E(PMP2)= -0.80160960986D+01
Leave Link 804 at Sat Mar 30 12:34:38 2019, MaxMem= 33554432 cpu: 3.5
E(PUHF)= -0.79871809486D+01 E(PMP2)= -0.80322227120D+01
Leave Link 804 at Mon Apr 1 08:54:54 2019, MaxMem= 33554432 cpu: 4.5
(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.
@ -482,107 +474,107 @@
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)= 0.57708721D-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)= 0.79652696D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 2.7697089D-03 conv= 1.00D-05.
RLE energy= -0.0284780507
E3= -0.53270640D-02 EROMP3= -0.80214231626D+01
E4(SDQ)= -0.17157620D-02 ROMP4(SDQ)= -0.80231389246D+01
Norm of the A-vectors is 3.3594639D-03 conv= 1.00D-05.
RLE energy= -0.0445364536
E3= -0.74542266D-02 EROMP3= -0.80396769386D+01
E4(SDQ)= -0.19961790D-02 ROMP4(SDQ)= -0.80416731176D+01
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.28471342E-01 E(Corr)= -8.0156522905
NORM(A)= 0.10073435D+01
DE(Corr)= -0.44530720E-01 E(Corr)= -8.0317116690
NORM(A)= 0.10082549D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.6547574D-02 conv= 1.00D-05.
RLE energy= -0.0288667090
DE(Corr)= -0.33701614E-01 E(CORR)= -8.0208825625 Delta=-5.23D-03
NORM(A)= 0.10076153D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 4.7321597D-02 conv= 1.00D-05.
RLE energy= -0.0453785124
DE(Corr)= -0.51877799E-01 E(CORR)= -8.0390587475 Delta=-7.35D-03
NORM(A)= 0.10086989D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.4830862D-02 conv= 1.00D-05.
RLE energy= -0.0314430112
DE(Corr)= -0.33846406E-01 E(CORR)= -8.0210273549 Delta=-1.45D-04
NORM(A)= 0.10096111D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 4.3660847D-02 conv= 1.00D-05.
RLE energy= -0.0475731641
DE(Corr)= -0.52137636E-01 E(CORR)= -8.0393185849 Delta=-2.60D-04
NORM(A)= 0.10100370D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 2.3793039D-02 conv= 1.00D-05.
RLE energy= -0.0346443770
DE(Corr)= -0.34774565E-01 E(CORR)= -8.0219555140 Delta=-9.28D-04
NORM(A)= 0.10126805D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.4256936D-02 conv= 1.00D-05.
RLE energy= -0.0552266528
DE(Corr)= -0.52822446E-01 E(CORR)= -8.0400033944 Delta=-6.85D-04
NORM(A)= 0.10159919D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.5539492D-03 conv= 1.00D-05.
RLE energy= -0.0335422402
DE(Corr)= -0.35966451E-01 E(CORR)= -8.0231473999 Delta=-1.19D-03
NORM(A)= 0.10116514D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.9798167D-03 conv= 1.00D-05.
RLE energy= -0.0544401998
DE(Corr)= -0.55255763E-01 E(CORR)= -8.0424367120 Delta=-2.43D-03
NORM(A)= 0.10154192D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.4277513D-02 conv= 1.00D-05.
RLE energy= -0.0367642958
DE(Corr)= -0.35570829E-01 E(CORR)= -8.0227517775 Delta= 3.96D-04
NORM(A)= 0.10152043D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.9700148D-03 conv= 1.00D-05.
RLE energy= -0.0552803576
DE(Corr)= -0.55016601E-01 E(CORR)= -8.0421975500 Delta= 2.39D-04
NORM(A)= 0.10162474D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.1086415D-04 conv= 1.00D-05.
RLE energy= -0.0367331129
DE(Corr)= -0.36746054E-01 E(CORR)= -8.0239270025 Delta=-1.18D-03
NORM(A)= 0.10151633D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.2159425D-04 conv= 1.00D-05.
RLE energy= -0.0552876915
DE(Corr)= -0.55283786E-01 E(CORR)= -8.0424647344 Delta=-2.67D-04
NORM(A)= 0.10162700D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.6565027D-05 conv= 1.00D-05.
RLE energy= -0.0367348331
DE(Corr)= -0.36735207E-01 E(CORR)= -8.0239161556 Delta= 1.08D-05
NORM(A)= 0.10151654D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.2019544D-04 conv= 1.00D-05.
RLE energy= -0.0552860497
DE(Corr)= -0.55287481E-01 E(CORR)= -8.0424684300 Delta=-3.70D-06
NORM(A)= 0.10162679D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.4921349D-05 conv= 1.00D-05.
RLE energy= -0.0367361590
DE(Corr)= -0.36735522E-01 E(CORR)= -8.0239164702 Delta=-3.15D-07
NORM(A)= 0.10151686D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 5.0725875D-05 conv= 1.00D-05.
RLE energy= -0.0552864750
DE(Corr)= -0.55286192E-01 E(CORR)= -8.0424671408 Delta= 1.29D-06
NORM(A)= 0.10162678D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 9.3225217D-06 conv= 1.00D-05.
RLE energy= -0.0367361736
DE(Corr)= -0.36736120E-01 E(CORR)= -8.0239170691 Delta=-5.99D-07
NORM(A)= 0.10151691D+01
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.1832212D-05 conv= 1.00D-05.
RLE energy= -0.0552863826
DE(Corr)= -0.55286403E-01 E(CORR)= -8.0424673520 Delta=-2.11D-07
NORM(A)= 0.10162680D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.1481720D-06 conv= 1.00D-05.
RLE energy= -0.0367361959
DE(Corr)= -0.36736196E-01 E(CORR)= -8.0239171451 Delta=-7.60D-08
NORM(A)= 0.10151690D+01
CI/CC converged in 11 iterations to DelEn=-7.60D-08 Conv= 1.00D-07 ErrA1= 3.15D-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 4.0992894D-06 conv= 1.00D-05.
RLE energy= -0.0552863772
DE(Corr)= -0.55286381E-01 E(CORR)= -8.0424673293 Delta= 2.27D-08
NORM(A)= 0.10162680D+01
CI/CC converged in 11 iterations to DelEn= 2.27D-08 Conv= 1.00D-07 ErrA1= 4.10D-06 Conv= 1.00D-05
Largest amplitude= 3.64D-02
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.80239171451D+01
Time for triples= 11.69 seconds.
T4(CCSD)= -0.11638087D-03
T5(CCSD)= 0.94387118D-06
CCSD(T)= -0.80425827663D+01
Discarding MO integrals.
Leave Link 913 at Sat Mar 30 12:34:43 2019, MaxMem= 33554432 cpu: 2.4
Leave Link 913 at Mon Apr 1 08:56:06 2019, MaxMem= 33554432 cpu: 15.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -4720,25 +4712,17 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Sat Mar 30 12:34:43 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 601 at Mon Apr 1 08:56:07 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\H1Li1\LOOS\30-Mar-2019\0\
\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ver
sion=ES64L-G09RevD.01\State=1-SG\HF=-7.9871809\MP2=-8.0160961\MP3=-8.0
214232\PUHF=-7.9871809\PMP2-0=-8.0160961\MP4SDQ=-8.0231389\CCSD=-8.023
9171\CCSD(T)=-8.0239171\RMSD=3.547e-09\PG=C*V [C*(H1Li1)]\\@
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\H1Li1\LOOS\01-Apr-2019\0
\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0
,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.987180
9\MP2=-8.0322227\MP3=-8.0396769\PUHF=-7.9871809\PMP2-0=-8.0322227\MP4S
DQ=-8.0416731\CCSD=-8.0424673\CCSD(T)=-8.0425828\RMSD=3.547e-09\PG=C*V
[C*(H1Li1)]\\@
UPON JULIA'S CLOTHES
WHENAS IN SILKS MY JULIA GOES,
THEN, THEN, METHINKS, HOW SWEETLY FLOWS
THAT LIQUEFACTION OF HER CLOTHES.
NEXT, WHEN I CAST MINE EYES, AND SEE
THAT BRAVE VIBRATION, EACH WAY FREE,
O, HOW THAT GLITTERING TAKETH ME!
-- ROBERT HERRICK, 1648
Job cpu time: 0 days 0 hours 0 minutes 9.1 seconds.
File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Sat Mar 30 12:34:43 2019.
ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES.
Job cpu time: 0 days 0 hours 0 minutes 23.5 seconds.
File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 08:56:07 2019.

321
G09/Mixed_core/Molecules/vqz/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/42176/Gau-49388.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 49389.
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-62618.inp" -scrdir="/mnt/beegfs/tmpdir/42179/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 62619.
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
30-Mar-2019
1-Apr-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVQZ pop=full gfprint
-------------------------------------
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=2,11=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 Sat Mar 30 15:07:52 2019, MaxMem= 0 cpu: 0.0
Leave Link 1 at Mon Apr 1 12:13:25 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 Sat Mar 30 15:07:52 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 101 at Mon Apr 1 12:13:25 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 Sat Mar 30 15:07:52 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 202 at Mon Apr 1 12:13:25 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -325,7 +325,7 @@
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Sat Mar 30 15:07:52 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 301 at Mon Apr 1 12:13:25 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
@ -333,10 +333,10 @@
One-electron integral symmetry used in STVInt
NBasis= 118 RedAO= T EigKep= 1.92D-04 NBF= 24 7 14 14 7 24 14 14
NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 24 7 14 14 7 24 14 14
Leave Link 302 at Sat Mar 30 15:07:52 2019, MaxMem= 33554432 cpu: 0.1
Leave Link 302 at Mon Apr 1 12:13:26 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Sat Mar 30 15:07:52 2019, MaxMem= 33554432 cpu: 0.0
Leave Link 303 at Mon Apr 1 12:13:26 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -367,7 +367,7 @@
(DLTU) (SGG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (PIG)
(PIG) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Sat Mar 30 15:07:53 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 401 at Mon Apr 1 12:13:26 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
@ -503,7 +503,7 @@
KE= 3.237479996651D+02 PE=-8.222570061205D+02 EE= 1.535554747141D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Sat Mar 30 15:07:56 2019, MaxMem= 33554432 cpu: 3.0
Leave Link 502 at Mon Apr 1 12:13:30 2019, MaxMem= 33554432 cpu: 3.2
(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
@ -518,62 +518,62 @@
ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+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 2.39D-04
Largest core mixing into a valence orbital is 7.88D-05
Largest valence mixing into a core orbital is 2.39D-04
Largest core mixing into a valence orbital is 7.88D-05
Range of M.O.s used for correlation: 11 118
NBasis= 118 NAE= 11 NBE= 11 NFC= 10 NFV= 0
NROrb= 108 NOA= 1 NOB= 1 NVA= 107 NVB= 107
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: 3 118
NBasis= 118 NAE= 11 NBE= 11 NFC= 2 NFV= 0
NROrb= 116 NOA= 9 NOB= 9 NVA= 107 NVB= 107
**** Warning!!: The largest alpha MO coefficient is 0.23725999D+02
**** Warning!!: The largest beta MO coefficient is 0.23725999D+02
Singles contribution to E2= -0.1363659726D-15
Leave Link 801 at Sat Mar 30 15:07:58 2019, MaxMem= 33554432 cpu: 2.1
Singles contribution to E2= -0.1541949552D-15
Leave Link 801 at Mon Apr 1 12:13:32 2019, MaxMem= 33554432 cpu: 2.2
(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= 32899201
LASXX= 79572 LTotXX= 79572 LenRXX= 162186
LTotAB= 82614 MaxLAS= 654372 LenRXY= 0
NonZer= 241758 LenScr= 720896 LnRSAI= 654372
LnScr1= 1441792 LExtra= 0 Total= 2979246
ModeAB= 4 MOrb= 9 LenV= 32869529
LASXX= 844618 LTotXX= 844618 LenRXX= 1721496
LTotAB= 876878 MaxLAS= 6325596 LenRXY= 0
NonZer= 2566114 LenScr= 4325376 LnRSAI= 6325596
LnScr1= 10092544 LExtra= 0 Total= 22465012
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= 32899201
LASXX= 79572 LTotXX= 79572 LenRXX= 160530
LTotAB= 80958 MaxLAS= 654372 LenRXY= 0
NonZer= 240102 LenScr= 720896 LnRSAI= 654372
LnScr1= 1441792 LExtra= 0 Total= 2977590
ModeAB= 4 MOrb= 9 LenV= 32869529
LASXX= 844618 LTotXX= 844618 LenRXX= 1588696
LTotAB= 744078 MaxLAS= 6325596 LenRXY= 0
NonZer= 2433314 LenScr= 4325376 LnRSAI= 6325596
LnScr1= 10092544 LExtra= 0 Total= 22332212
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 = 0.3401125020D-01 E2= -0.1985060912D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1016863437D+01
E2 = -0.1985060912D-01 EUMP2 = -0.32373579504585D+03
alpha-alpha T2 = 0.1028504344D-02 E2= -0.4527483160D-02
alpha-beta T2 = 0.3880206724D-01 E2= -0.4557051157D-01
beta-beta T2 = 0.1028504344D-02 E2= -0.4527483160D-02
ANorm= 0.1020225012D+01
E2 = -0.5462547789D-01 EUMP2 = -0.32377056991462D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.32371594444D+03 E(PMP2)= -0.32373579505D+03
Leave Link 804 at Sat Mar 30 15:08:06 2019, MaxMem= 33554432 cpu: 8.2
E(PUHF)= -0.32371594444D+03 E(PMP2)= -0.32377056991D+03
Leave Link 804 at Mon Apr 1 12:13:46 2019, MaxMem= 33554432 cpu: 13.2
(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.
@ -588,155 +588,115 @@
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)= 0.43884995D-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)= 0.54052112D-02
Maximum subspace dimension= 5
Norm of the A-vectors is 7.5880349D-03 conv= 1.00D-05.
RLE energy= -0.0191976723
E3= -0.37133555D-02 EROMP3= -0.32373950840D+03
E4(SDQ)= -0.21234154D-02 ROMP4(SDQ)= -0.32374163182D+03
Norm of the A-vectors is 1.2772787D-02 conv= 1.00D-05.
RLE energy= -0.0537245945
E3= -0.44892214D-02 EROMP3= -0.32377505914D+03
E4(SDQ)= -0.29522642D-02 ROMP4(SDQ)= -0.32377801140D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.19175465E-01 E(Corr)= -323.73511990
NORM(A)= 0.10156179D+01
DE(Corr)= -0.53709488E-01 E(Corr)= -323.76965392
NORM(A)= 0.10185829D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.7903864D-02 conv= 1.00D-05.
RLE energy= -0.0194071523
DE(Corr)= -0.22754797E-01 E(CORR)= -323.73869923 Delta=-3.58D-03
NORM(A)= 0.10161175D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.5757331D-01 conv= 1.00D-05.
RLE energy= -0.0544053149
DE(Corr)= -0.57996151E-01 E(CORR)= -323.77394059 Delta=-4.29D-03
NORM(A)= 0.10199081D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 6.6017986D-02 conv= 1.00D-05.
RLE energy= -0.0216715304
DE(Corr)= -0.22899343E-01 E(CORR)= -323.73884378 Delta=-1.45D-04
NORM(A)= 0.10219533D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.3847674D-01 conv= 1.00D-05.
RLE energy= -0.0567541944
DE(Corr)= -0.58523914E-01 E(CORR)= -323.77446835 Delta=-5.28D-04
NORM(A)= 0.10244303D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.8512481D-02 conv= 1.00D-05.
RLE energy= 0.5274153290
DE(Corr)= -0.24130071E-01 E(CORR)= -323.74007451 Delta=-1.23D-03
NORM(A)= 0.88172211D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.0806968D-01 conv= 1.00D-05.
RLE energy= -0.0651329656
DE(Corr)= -0.59639289E-01 E(CORR)= -323.77558373 Delta=-1.12D-03
NORM(A)= 0.10523749D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.4726707D+00 conv= 1.00D-05.
RLE energy= -0.0137310363
DE(Corr)= 1.2104798 E(CORR)= -322.50546459 Delta= 1.23D+00
NORM(A)= 0.10080247D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.9368612D-02 conv= 1.00D-05.
RLE energy= -0.0634626252
DE(Corr)= -0.64336969E-01 E(CORR)= -323.78028141 Delta=-4.70D-03
NORM(A)= 0.10460210D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.1238829D-01 conv= 1.00D-05.
RLE energy= -0.0235876785
DE(Corr)= -0.19239089E-01 E(CORR)= -323.73518353 Delta=-1.23D+00
NORM(A)= 0.10284678D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 2.4030426D-03 conv= 1.00D-05.
RLE energy= -0.0634241779
DE(Corr)= -0.63452584E-01 E(CORR)= -323.77939702 Delta= 8.84D-04
NORM(A)= 0.10459648D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.5616956D-02 conv= 1.00D-05.
RLE energy= -0.0225957877
DE(Corr)= -0.25468394E-01 E(CORR)= -323.74141283 Delta=-6.23D-03
NORM(A)= 0.10253695D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 7.2581575D-04 conv= 1.00D-05.
RLE energy= -0.0634445103
DE(Corr)= -0.63429775E-01 E(CORR)= -323.77937421 Delta= 2.28D-05
NORM(A)= 0.10460949D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.4157577D-02 conv= 1.00D-05.
RLE energy= -0.0183305183
DE(Corr)= -0.24969117E-01 E(CORR)= -323.74091355 Delta= 4.99D-04
NORM(A)= 0.10169406D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 3.0343948D-04 conv= 1.00D-05.
RLE energy= -0.0634349134
DE(Corr)= -0.63441626E-01 E(CORR)= -323.77938606 Delta=-1.19D-05
NORM(A)= 0.10460542D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 8.1339530D-02 conv= 1.00D-05.
RLE energy= -0.0395291831
DE(Corr)= -0.22701643E-01 E(CORR)= -323.73864608 Delta= 2.27D-03
NORM(A)= 0.11366219D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.0969098D-04 conv= 1.00D-05.
RLE energy= -0.0634370384
DE(Corr)= -0.63436482E-01 E(CORR)= -323.77938092 Delta= 5.14D-06
NORM(A)= 0.10460603D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2365186D-01 conv= 1.00D-05.
RLE energy= -0.0269817872
DE(Corr)= -0.33166721E-01 E(CORR)= -323.74911116 Delta=-1.05D-02
NORM(A)= 0.10423981D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 3.6902429D-05 conv= 1.00D-05.
RLE energy= -0.0634368383
DE(Corr)= -0.63436982E-01 E(CORR)= -323.77938142 Delta=-5.01D-07
NORM(A)= 0.10460594D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 4.8735812D-03 conv= 1.00D-05.
RLE energy= -0.0272582911
DE(Corr)= -0.27187932E-01 E(CORR)= -323.74313237 Delta= 5.98D-03
NORM(A)= 0.10438715D+01
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.4952661D-05 conv= 1.00D-05.
RLE energy= -0.0634369208
DE(Corr)= -0.63436854E-01 E(CORR)= -323.77938129 Delta= 1.28D-07
NORM(A)= 0.10460599D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.8116780D-03 conv= 1.00D-05.
RLE energy= -0.0274179164
DE(Corr)= -0.27336889E-01 E(CORR)= -323.74328133 Delta=-1.49D-04
NORM(A)= 0.10447323D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 7.1205872D-05 conv= 1.00D-05.
RLE energy= -0.0274344242
DE(Corr)= -0.27420114E-01 E(CORR)= -323.74336455 Delta=-8.32D-05
NORM(A)= 0.10448189D+01
Iteration Nr. 14
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.4943057D-04 conv= 1.00D-05.
RLE energy= -0.0274211660
DE(Corr)= -0.27428216E-01 E(CORR)= -323.74337265 Delta=-8.10D-06
NORM(A)= 0.10447456D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2040241D-05 conv= 1.00D-05.
RLE energy= -0.0274215001
DE(Corr)= -0.27421233E-01 E(CORR)= -323.74336567 Delta= 6.98D-06
NORM(A)= 0.10447470D+01
Iteration Nr. 16
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 3.4337654D-06 conv= 1.00D-05.
RLE energy= -0.0274214303
DE(Corr)= -0.27421439E-01 E(CORR)= -323.74336588 Delta=-2.06D-07
NORM(A)= 0.10447466D+01
Iteration Nr. 17
**********************
DD1Dir will call FoFMem 1 times, MxPair= 2
NAB= 1 NAA= 0 NBB= 0.
Norm of the A-vectors is 1.2995941D-06 conv= 1.00D-05.
RLE energy= -0.0274214089
DE(Corr)= -0.27421417E-01 E(CORR)= -323.74336585 Delta= 2.20D-08
NORM(A)= 0.10447465D+01
CI/CC converged in 17 iterations to DelEn= 2.20D-08 Conv= 1.00D-07 ErrA1= 1.30D-06 Conv= 1.00D-05
Largest amplitude= 9.11D-02
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.32374336585D+03
DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 5.1542774D-06 conv= 1.00D-05.
RLE energy= -0.0634369469
DE(Corr)= -0.63436919E-01 E(CORR)= -323.77938136 Delta=-6.44D-08
NORM(A)= 0.10460601D+01
CI/CC converged in 12 iterations to DelEn=-6.44D-08 Conv= 1.00D-07 ErrA1= 5.15D-06 Conv= 1.00D-05
Largest amplitude= 8.86D-02
Time for triples= 681.31 seconds.
T4(CCSD)= -0.14211246D-02
T5(CCSD)= 0.72680615D-04
CCSD(T)= -0.32378072980D+03
Discarding MO integrals.
Leave Link 913 at Sat Mar 30 15:08:18 2019, MaxMem= 33554432 cpu: 5.2
Leave Link 913 at Mon Apr 1 13:07:30 2019, MaxMem= 33554432 cpu: 715.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -8447,19 +8407,18 @@
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Sat Mar 30 15:08:18 2019, MaxMem= 33554432 cpu: 0.2
Leave Link 601 at Mon Apr 1 13:07:31 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\Na2\LOOS\30-Mar-2019\0\\#
p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Versi
on=ES64L-G09RevD.01\State=1-SGG\HF=-323.7159444\MP2=-323.735795\MP3=-3
23.7395084\PUHF=-323.7159444\PMP2-0=-323.735795\MP4SDQ=-323.7416318\CC
SD=-323.7433659\CCSD(T)=-323.7433659\RMSD=8.165e-09\PG=D*H [C*(Na1.Na1
)]\\@
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\Na2\LOOS\01-Apr-2019\0\\
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0,1
\Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.71594
44\MP2=-323.7705699\MP3=-323.7750591\PUHF=-323.7159444\PMP2-0=-323.770
5699\MP4SDQ=-323.7780114\CCSD=-323.7793814\CCSD(T)=-323.7807298\RMSD=8
.165e-09\PG=D*H [C*(Na1.Na1)]\\@
There ain't no surer way to find out whether you
like people or hate them than to travel with them.
-- Mark Twain
Job cpu time: 0 days 0 hours 0 minutes 19.4 seconds.
File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Sat Mar 30 15:08:18 2019.
The lyf so short, the craft so long to lerne.
-- Chaucer
Job cpu time: 0 days 0 hours 12 minutes 15.6 seconds.
File lengths (MBytes): RWF= 227 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 13:07:31 2019.

7
G09/Mixed_core/Molecules/vqz/copy.sh
View File

@ -1,8 +1,9 @@
for i in NaCl LiF
for i in Li2 BeH LiH Na2
do
for j in vdz vtz vqz
#for j in vdz vtz vqz
for j in vqz
do
cp Mixed_core/${j}/${i}.out ../${j}/
cp ../../../Small_core/Molecules/${j}/${i}.out ../${j}/
done
done

BIN
Manuscript/G2-srDFT.pdf
View File

Binary file not shown.

15
Manuscript/G2-srDFT.tex
View File

@ -398,14 +398,14 @@ As the exact ground state on-top pair density $n^{(2)}({\bf} r)$ is not known, w
\label{eq:ueg_ontop}
n^{(2)}({\bf} r) \approx n^{(2)}_{\text{UEG}}(n_{\uparrow}({\bf} r) , \, n_{\downarrow}({\bf} r))
\end{equation}
where $n_{\uparrow}({\bf} r)$ and $ n_{\downarrow}({\bf} r)$ are, respectively, the up and down spin densities of the physical system at ${\bf} r$, $n^{(2)}_{\text{UEG}}(n_{\uparrow} \, n_{\downarrow})$ is the UEG on-top pair density
where $n_{\uparrow}({\bf} r)$ and $ n_{\downarrow}({\bf} r)$ are, respectively, the up and down spin densities of the physical system at ${\bf} r$, $n^{(2)}_{\text{UEG}}(n_{\uparrow} , n_{\downarrow})$ is the UEG on-top pair density
\begin{equation}
\label{eq:ueg_ontop}
n^{(2)}_{\text{UEG}}(n_{\uparrow} \, n_{\downarrow}) = 4\, n_{\uparrow} \, n_{\downarrow} \, g_0(n_{\uparrow}(,\, n_{\downarrow})
n^{(2)}_{\text{UEG}}(n_{\uparrow} , n_{\downarrow}) = 4\, n_{\uparrow} \, n_{\downarrow} \, g_0(n_{\uparrow},\, n_{\downarrow})
\end{equation}
and $g_0(n_{\uparrow} ,\, n_{\downarrow})$ is the correlation factor of the UEG whose parametrization can be found in \cite{ueg_ontop}.
As such a form diverges for small values of $\mu$ as $1/\mu^3$, we follow the work proposed in \cite{pbeontop} and interpolate with the Kohn-Sham correlation functional at $\mu = 0$.
As the form in \eqref{eq:ecmd_large_mu} diverges for small values of $\mu$ as $1/\mu^3$, we follow the work proposed in \cite{pbeontop} and interpolate between the large-$\mu$ limit and the $\mu = 0$ limit where the $\ecmubis$ reduces to the Kohn-Sham correlation functional, for which we take the PBE approximation as in \cite{pbeontop}.
More precisely, we propose the following expression for the
\begin{equation}
\label{eq:ecmd_large_mu}
@ -418,7 +418,7 @@ with
\end{equation}
\begin{equation}
\label{eq:epsilon_cmdpbe}
\beta(n,\nabla n;\,\mu) = \frac{3 e_c^{PBE}(n,\nabla n)}{2\sqrt{\pi}\left(1 - \sqrt{2}\right)n^{(2)}_{\text{UEG}}(n_{\uparrow} \, n_{\downarrow})}.
\beta(n,\nabla n;\,\mu) = \frac{3 e_c^{PBE}(n,\nabla n)}{2\sqrt{\pi}\left(1 - \sqrt{2}\right)n^{(2)}_{\text{UEG}}(n_{\uparrow} , n_{\downarrow})}.
\end{equation}
Therefore, we propose this approximation for the complementary functional $\efuncbasisfci$:
@ -453,9 +453,9 @@ Therefore, we propose the following valence-only approximations for the compleme
\section{Results}
%%%%%%%%%%%%%%%%%%%%%%%%
\subsection{The case of C$_2$, N$_2$, O$_2$, F$_2$ and the impact of the lack of basis functions adapted to core correlation }
We begin the investigation of the behavior of the basis-set correction by the study of the atomization energies of the C$_2$, N$_2$, O$_2$, F$_2$ homo-nuclear diatomic molecules in the Dunning cc-pVXZ and cc-pCVXZ (X=D,T,Q,5) using the CIPSI algorithm to obtain reliable estimate of $\efci$ and $\denfci$.
\subsubsection{CIPSI calculations }
\subsection{Comparison between the CIPSI and CCSD(T) models in the case of C$_2$, N$_2$, O$_2$, F$_2$}
We begin the investigation of the behavior of the basis-set correction by the study of the atomization energies of the C$_2$, N$_2$, O$_2$, F$_2$ homo-nuclear diatomic molecules in the Dunning cc-pVXZ and cc-pCVXZ (X=D,T,Q,5) using both the CIPSI algorithm and the CCSD(T).
\subsubsection{CIPSI calculations and the basis-set correction}
All CIPSI calculations were performed in two steps. First, a CIPSI calculation was performed until the zeroth-order wave function reaches $10^6$ Slater determinants, from which we extracted the natural orbitals. From this set of natural orbitals, we performed CIPSI calculations until the $\EexFCIbasis$ reaches about $0.1$ mH convergence for each systems. Such convergence criterion is more than sufficient for the CIPSI densities $\dencipsi$.
Therefore, from now on, we assume that
\begin{equation}
@ -466,6 +466,7 @@ and that
\denrfci \approx \dencipsi.
\end{equation}
Regarding the wave function chosen to define the local range-separation parameter $\mur$, we take a single Slater determinant built with the natural orbitals of the first CIPSI calculation.
\subsubsection{CCSD(T) calculations and the basis-set correction}
\subsubsection{Treating the valence electrons}
\begin{table*}