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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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G09/Mixed_core/Molecules/vqz/BeH.out
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@ -2,8 +2,8 @@
Input=BeH.inp Input=BeH.inp
Output=BeH.out Output=BeH.out
Initial command: Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-41101.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" /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= 41102. Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 51887.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved. Gaussian, Inc. All Rights Reserved.
@ -76,21 +76,21 @@
****************************************** ******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 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; 1/38=1/1;
2/12=2,17=6,18=5,40=1/2; 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; 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1; 4//1;
5/5=2,38=5/2; 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; 9/5=7,14=2/13;
6/7=3/1; 6/7=3/1;
99/5=1,9=1/99; 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
-- --
G2 G2
@ -116,7 +116,7 @@
NQMom= 5.2880000 0.0000000 NQMom= 5.2880000 0.0000000
NMagM= -1.1779000 2.7928460 NMagM= -1.1779000 2.7928460
AtZNuc= 4.0000000 1.0000000 AtZNuc= 4.0000000 1.0000000
Leave Link 101 at Fri Mar 29 11:44:14 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 101 at Sat Mar 30 23:17:44 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation: Input orientation:
--------------------------------------------------------------------- ---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 1 0 0.000000 0.000000 -1.075046 2 1 0 0.000000 0.000000 -1.075046
--------------------------------------------------------------------- ---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835 Rotational constants (GHZ): 0.0000000 308.7422835 308.7422835
Leave Link 202 at Fri Mar 29 11:44:14 2019, MaxMem= 33554432 cpu: 0.0 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F) Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -231,17 +231,17 @@
Integral buffers will be 131072 words long. Integral buffers will be 131072 words long.
Raffenetti 2 integral format. Raffenetti 2 integral format.
Two-electron integral symmetry is turned on. 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM. One-electron integrals computed using PRISM.
NBasis= 85 RedAO= T EigKep= 1.99D-03 NBF= 35 10 20 20 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 NBsUse= 85 1.00D-06 EigRej= -1.00D+00 NBFU= 35 10 20 20
Leave Link 302 at Fri Mar 29 11:44:14 2019, MaxMem= 33554432 cpu: 0.1 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1. 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) (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 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. 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) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA)
(PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
The electronic state of the initial guess is 2-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 Leave Link 401 at Sat Mar 30 23:17:44 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF: Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040. Using DIIS extrapolation, IDIIS= 1040.
@ -444,7 +444,7 @@
KE= 1.514824875785D+01 PE=-3.793381586314D+01 EE= 6.057350472991D+00 KE= 1.514824875785D+01 PE=-3.793381586314D+01 EE= 6.057350472991D+00
Annihilation of the first spin contaminant: Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type. Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 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 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou. Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000 <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 Range of M.O.s used for correlation: 1 85
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 NBasis= 85 NAE= 3 NBE= 2 NFC= 0 NFV= 0
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 NROrb= 85 NOA= 3 NOB= 2 NVA= 82 NVB= 83
Largest valence mixing into a core orbital is 4.51D-04 Singles contribution to E2= -0.1556399356D-03
Largest core mixing into a valence orbital is 7.51D-05 Leave Link 801 at Sat Mar 30 23:17:47 2019, MaxMem= 33554432 cpu: 0.9
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
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation. Semi-Direct transformation.
ModeAB= 2 MOrb= 2 LenV= 33119195 ModeAB= 2 MOrb= 3 LenV= 33116444
LASXX= 149226 LTotXX= 149226 LenRXX= 149226 LASXX= 231189 LTotXX= 231189 LenRXX= 231189
LTotAB= 156890 MaxLAS= 934920 LenRXY= 934920 LTotAB= 243210 MaxLAS= 1419075 LenRXY= 1419075
NonZer= 991368 LenScr= 2162688 LnRSAI= 0 NonZer= 1504755 LenScr= 2883584 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 3246834 LnScr1= 0 LExtra= 0 Total= 4533848
MaxDsk= -1 SrtSym= F ITran= 4 MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1 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. (rs|ai) integrals will be sorted in core.
Complete sort for first half transformation. Complete sort for first half transformation.
First half transformation complete. First half transformation complete.
Complete sort for second half transformation. Complete sort for second half transformation.
Second half transformation complete. Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 33119195 ModeAB= 2 MOrb= 2 LenV= 33116444
LASXX= 75138 LTotXX= 75138 LenRXX= 467460 LASXX= 155274 LTotXX= 155274 LenRXX= 946050
LTotAB= 74902 MaxLAS= 467460 LenRXY= 74902 LTotAB= 150807 MaxLAS= 946050 LenRXY= 150807
NonZer= 495684 LenScr= 1441792 LnRSAI= 0 NonZer= 1003170 LenScr= 2162688 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1984154 LnScr1= 0 LExtra= 0 Total= 3259545
MaxDsk= -1 SrtSym= F ITran= 4 MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1 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. (rs|ai) integrals will be sorted in core.
Complete sort for first half transformation. Complete sort for first half transformation.
First half transformation complete. First half transformation complete.
Complete sort for second half transformation. Complete sort for second half transformation.
Second half transformation complete. Second half transformation complete.
Spin components of T(2) and E(2): Spin components of T(2) and E(2):
alpha-alpha T2 = 0.9270092877D-03 E2= -0.1600379917D-02 alpha-alpha T2 = 0.1033220160D-02 E2= -0.2505054873D-02
alpha-beta T2 = 0.1443890931D-01 E2= -0.3341011378D-01 alpha-beta T2 = 0.1563870010D-01 E2= -0.5293459499D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 beta-beta T2 = 0.4383376928D-04 E2= -0.3798079455D-03
ANorm= 0.1007737814D+01 ANorm= 0.1008408049D+01
E2 = -0.3515547082D-01 EUMP2 = -0.15188214126894D+02 E2 = -0.5597509774D-01 EUMP2 = -0.15209033753818D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00 (S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.15153058656D+02 E(PMP2)= -0.15188214127D+02 E(PUHF)= -0.15153058656D+02 E(PMP2)= -0.15209033754D+02
Leave Link 804 at Fri Mar 29 11:44:22 2019, MaxMem= 33554432 cpu: 3.8 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432. CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T. Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations. Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -523,107 +515,115 @@
Iterations= 50 Convergence= 0.100D-06 Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1 Iteration Nr. 1
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 6 DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 2 NAA= 1 NBB= 0. NAB= 6 NAA= 3 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 6 DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 2 NAA= 1 NBB= 0. NAB= 6 NAA= 3 NBB= 1.
MP4(R+Q)= 0.68639559D-02 MP4(R+Q)= 0.88987974D-02
Maximum subspace dimension= 5 Maximum subspace dimension= 5
Norm of the A-vectors is 4.2947926D-03 conv= 1.00D-05. Norm of the A-vectors is 4.8629723D-03 conv= 1.00D-05.
RLE energy= -0.0346245806 RLE energy= -0.0553690138
E3= -0.63224568D-02 EROMP3= -0.15194536584D+02 E3= -0.82838103D-02 EROMP3= -0.15217317564D+02
E4(SDQ)= -0.18578919D-02 ROMP4(SDQ)= -0.15196394476D+02 E4(SDQ)= -0.20179625D-02 ROMP4(SDQ)= -0.15219335527D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.34616265E-01 E(Corr)= -15.187674921 DE(Corr)= -0.55362253E-01 E(Corr)= -15.208420909
NORM(A)= 0.10074396D+01 NORM(A)= 0.10080847D+01
Iteration Nr. 2 Iteration Nr. 2
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 6 DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 2 NAA= 1 NBB= 0. NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 5.7205604D-02 conv= 1.00D-05. Norm of the A-vectors is 6.5031618D-02 conv= 1.00D-05.
RLE energy= -0.0350072695 RLE energy= -0.0561633433
DE(Corr)= -0.40828656E-01 E(CORR)= -15.193887312 Delta=-6.21D-03 DE(Corr)= -0.63525452E-01 E(CORR)= -15.216584108 Delta=-8.16D-03
NORM(A)= 0.10076665D+01 NORM(A)= 0.10084509D+01
Iteration Nr. 3 Iteration Nr. 3
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 6 DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 2 NAA= 1 NBB= 0. NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 5.5124680D-02 conv= 1.00D-05. Norm of the A-vectors is 6.1048855D-02 conv= 1.00D-05.
RLE energy= -0.0373513727 RLE energy= -0.0587906226
DE(Corr)= -0.40960682E-01 E(CORR)= -15.194019339 Delta=-1.32D-04 DE(Corr)= -0.63753835E-01 E(CORR)= -15.216812491 Delta=-2.28D-04
NORM(A)= 0.10092446D+01 NORM(A)= 0.10099211D+01
Iteration Nr. 4 Iteration Nr. 4
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 6 DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 2 NAA= 1 NBB= 0. NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 4.2102983D-02 conv= 1.00D-05. Norm of the A-vectors is 4.7250585D-02 conv= 1.00D-05.
RLE energy= -0.0442574873 RLE energy= -0.0192579678
DE(Corr)= -0.41792032E-01 E(CORR)= -15.194850688 Delta=-8.31D-04 DE(Corr)= -0.64566077E-01 E(CORR)= -15.217624733 Delta=-8.12D-04
NORM(A)= 0.10161980D+01 NORM(A)= 0.10150651D+01
Iteration Nr. 5 Iteration Nr. 5
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 6 DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 2 NAA= 1 NBB= 0. NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 2.8345381D-03 conv= 1.00D-05. Norm of the A-vectors is 2.5253002D-01 conv= 1.00D-05.
RLE energy= -0.0452151015 RLE energy= -0.0633623006
DE(Corr)= -0.44381988E-01 E(CORR)= -15.197440644 Delta=-2.59D-03 DE(Corr)= -0.51173133E-01 E(CORR)= -15.204231789 Delta= 1.34D-02
NORM(A)= 0.10177326D+01 NORM(A)= 0.10139960D+01
Iteration Nr. 6 Iteration Nr. 6
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 6 DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 2 NAA= 1 NBB= 0. NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 4.3015053D-03 conv= 1.00D-05. Norm of the A-vectors is 2.1365947D-02 conv= 1.00D-05.
RLE energy= -0.0444954946 RLE energy= -0.0675217238
DE(Corr)= -0.44759183E-01 E(CORR)= -15.197817839 Delta=-3.77D-04 DE(Corr)= -0.66165651E-01 E(CORR)= -15.219224307 Delta=-1.50D-02
NORM(A)= 0.10168545D+01 NORM(A)= 0.10176796D+01
Iteration Nr. 7 Iteration Nr. 7
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 6 DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 2 NAA= 1 NBB= 0. NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 2.7188685D-04 conv= 1.00D-05. Norm of the A-vectors is 1.1848706D-03 conv= 1.00D-05.
RLE energy= -0.0445094685 RLE energy= -0.0673402142
DE(Corr)= -0.44501145E-01 E(CORR)= -15.197559801 Delta= 2.58D-04 DE(Corr)= -0.67447047E-01 E(CORR)= -15.220505703 Delta=-1.28D-03
NORM(A)= 0.10168842D+01 NORM(A)= 0.10173206D+01
Iteration Nr. 8 Iteration Nr. 8
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 6 DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 2 NAA= 1 NBB= 0. NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.1345976D-04 conv= 1.00D-05. Norm of the A-vectors is 4.1237335D-04 conv= 1.00D-05.
RLE energy= -0.0445066949 RLE energy= -0.0674029875
DE(Corr)= -0.44507049E-01 E(CORR)= -15.197565705 Delta=-5.90D-06 DE(Corr)= -0.67369733E-01 E(CORR)= -15.220428389 Delta= 7.73D-05
NORM(A)= 0.10168792D+01 NORM(A)= 0.10174465D+01
Iteration Nr. 9 Iteration Nr. 9
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 6 DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 2 NAA= 1 NBB= 0. NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 3.5813154D-05 conv= 1.00D-05. Norm of the A-vectors is 8.8143018D-05 conv= 1.00D-05.
RLE energy= -0.0445062365 RLE energy= -0.0673955792
DE(Corr)= -0.44506240E-01 E(CORR)= -15.197564896 Delta= 8.10D-07 DE(Corr)= -0.67397746E-01 E(CORR)= -15.220456402 Delta=-2.80D-05
NORM(A)= 0.10168789D+01 NORM(A)= 0.10174314D+01
Iteration Nr. 10 Iteration Nr. 10
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 6 DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 2 NAA= 1 NBB= 0. NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.2327548D-05 conv= 1.00D-05. Norm of the A-vectors is 2.9502179D-05 conv= 1.00D-05.
RLE energy= -0.0445060648 RLE energy= -0.0673936367
DE(Corr)= -0.44506099E-01 E(CORR)= -15.197564755 Delta= 1.41D-07 DE(Corr)= -0.67394539E-01 E(CORR)= -15.220453195 Delta= 3.21D-06
NORM(A)= 0.10168787D+01 NORM(A)= 0.10174269D+01
Iteration Nr. 11 Iteration Nr. 11
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 6 DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 2 NAA= 1 NBB= 0. NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 3.4979351D-06 conv= 1.00D-05. Norm of the A-vectors is 6.7788554D-06 conv= 1.00D-05.
RLE energy= -0.0445061360 RLE energy= -0.0673936553
DE(Corr)= -0.44506067E-01 E(CORR)= -15.197564723 Delta= 3.14D-08 DE(Corr)= -0.67393643E-01 E(CORR)= -15.220452299 Delta= 8.96D-07
NORM(A)= 0.10168791D+01 NORM(A)= 0.10174269D+01
CI/CC converged in 11 iterations to DelEn= 3.14D-08 Conv= 1.00D-07 ErrA1= 3.50D-06 Conv= 1.00D-05 Iteration Nr. 12
Largest amplitude= 3.26D-02 **********************
Time for triples= 5.21 seconds. DD1Dir will call FoFMem 1 times, MxPair= 16
T4(CCSD)= -0.57412290D-03 NAB= 6 NAA= 3 NBB= 1.
T5(CCSD)= -0.17865262D-05 Norm of the A-vectors is 2.4159716D-06 conv= 1.00D-05.
CCSD(T)= -0.15198140633D+02 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. 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -4761,19 +4761,27 @@
--------------------------------------------------------------------------------- ---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants. 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) (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 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\Be1H1(2)\LOOS\30-Mar-201
\0\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\\ 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2
Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1530587\MP2=-15.1882141\MP3 \\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.15
=-15.1945366\PUHF=-15.1530587\PMP2-0=-15.1882141\MP4SDQ=-15.1963945\CC 30587\MP2=-15.2090338\MP3=-15.2173176\PUHF=-15.1530587\PMP2-0=-15.2090
SD=-15.1975647\CCSD(T)=-15.1981406\RMSD=2.914e-09\PG=C*V [C*(H1Be1)]\\ 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 -- TOM PAINE
Job cpu time: 0 days 0 hours 0 minutes 15.9 seconds. Job cpu time: 0 days 0 hours 0 minutes 23.1 seconds.
File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 2 Scr= 1 File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Mar 29 11:45:02 2019. 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 Input=Li2.inp
Output=Li2.out Output=Li2.out
Initial command: Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-48548.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" /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= 48549. Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 61550.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved. Gaussian, Inc. All Rights Reserved.
@ -76,21 +76,21 @@
****************************************** ******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 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; 1/38=1/1;
2/12=2,17=6,18=5,40=1/2; 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; 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1; 4//1;
5/5=2,38=5/2; 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; 9/5=7,14=2/13;
6/7=3/1; 6/7=3/1;
99/5=1,9=1/99; 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
-- --
G2 G2
@ -116,7 +116,7 @@
NQMom= -4.0100000 -4.0100000 NQMom= -4.0100000 -4.0100000
NMagM= 3.2564240 3.2564240 NMagM= 3.2564240 3.2564240
AtZNuc= 3.0000000 3.0000000 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation: Input orientation:
--------------------------------------------------------------------- ---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 3 0 0.000000 0.000000 -1.360640 2 3 0 0.000000 0.000000 -1.360640
--------------------------------------------------------------------- ---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 19.4540897 19.4540897 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F) Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -261,7 +261,7 @@
Integral buffers will be 131072 words long. Integral buffers will be 131072 words long.
Raffenetti 2 integral format. Raffenetti 2 integral format.
Two-electron integral symmetry is turned on. 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
@ -269,10 +269,10 @@
One-electron integral symmetry used in STVInt One-electron integral symmetry used in STVInt
NBasis= 110 RedAO= T EigKep= 4.29D-04 NBF= 22 7 13 13 7 22 13 13 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 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1. 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) (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 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. Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -302,7 +302,7 @@
(PIG) (PIG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTU) (PIG) (PIG) (PIG) (PIG) (SGU) (PIU) (PIU) (DLTU)
(DLTU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU) (DLTU) (SGU) (SGG) (PIG) (PIG) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG. 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF: Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040. Using DIIS extrapolation, IDIIS= 1040.
@ -438,7 +438,7 @@
KE= 1.488198932834D+01 PE=-3.794812619041D+01 EE= 6.444277515144D+00 KE= 1.488198932834D+01 PE=-3.794812619041D+01 EE= 6.444277515144D+00
Annihilation of the first spin contaminant: Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type. Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 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 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou. Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000 <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 Range of M.O.s used for correlation: 1 110
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 NBasis= 110 NAE= 3 NBE= 3 NFC= 0 NFV= 0
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 NROrb= 110 NOA= 3 NOB= 3 NVA= 107 NVB= 107
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
**** Warning!!: The largest alpha MO coefficient is 0.14662816D+02 **** Warning!!: The largest alpha MO coefficient is 0.14662816D+02
**** Warning!!: The largest beta MO coefficient is 0.14662816D+02 **** Warning!!: The largest beta MO coefficient is 0.14662816D+02
Singles contribution to E2= -0.2281768523D-16 Singles contribution to E2= -0.2373569626D-16
Leave Link 801 at Sat Mar 30 12:16:17 2019, MaxMem= 33554432 cpu: 1.3 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation. Semi-Direct transformation.
ModeAB= 4 MOrb= 1 LenV= 32985718 ModeAB= 4 MOrb= 3 LenV= 32978604
LASXX= 79572 LTotXX= 79572 LenRXX= 162186 LASXX= 250906 LTotXX= 250906 LenRXX= 511596
LTotAB= 82614 MaxLAS= 591192 LenRXY= 0 LTotAB= 260690 MaxLAS= 1806420 LenRXY= 0
NonZer= 241758 LenScr= 720896 LnRSAI= 591192 NonZer= 762502 LenScr= 1572864 LnRSAI= 1806420
LnScr1= 1441792 LExtra= 0 Total= 2916066 LnScr1= 3276800 LExtra= 0 Total= 7167680
MaxDsk= -1 SrtSym= T ITran= 4 MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1 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. (rs|ai) integrals will be sorted in core.
Complete sort for first half transformation. Complete sort for first half transformation.
First half transformation complete. First half transformation complete.
Complete sort for second half transformation. Complete sort for second half transformation.
Second half transformation complete. Second half transformation complete.
ModeAB= 4 MOrb= 1 LenV= 32985718 ModeAB= 4 MOrb= 3 LenV= 32978604
LASXX= 79572 LTotXX= 79572 LenRXX= 160530 LASXX= 250906 LTotXX= 250906 LenRXX= 496309
LTotAB= 80958 MaxLAS= 591192 LenRXY= 0 LTotAB= 245403 MaxLAS= 1806420 LenRXY= 0
NonZer= 240102 LenScr= 720896 LnRSAI= 591192 NonZer= 747215 LenScr= 1572864 LnRSAI= 1806420
LnScr1= 1441792 LExtra= 0 Total= 2914410 LnScr1= 3276800 LExtra= 0 Total= 7152393
MaxDsk= -1 SrtSym= T ITran= 4 MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1 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. (rs|ai) integrals will be sorted in core.
Complete sort for first half transformation. Complete sort for first half transformation.
First half transformation complete. First half transformation complete.
Complete sort for second half transformation. Complete sort for second half transformation.
Second half transformation complete. Second half transformation complete.
Spin components of T(2) and E(2): Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-alpha T2 = 0.1164740706D-03 E2= -0.4855718283D-03
alpha-beta T2 = 0.3401366332D-01 E2= -0.2208696457D-01 alpha-beta T2 = 0.3759439006D-01 E2= -0.5342057546D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 beta-beta T2 = 0.1164740706D-03 E2= -0.4855718283D-03
ANorm= 0.1016864624D+01 ANorm= 0.1018738111D+01
E2 = -0.2208696457D-01 EUMP2 = -0.14893815819656D+02 E2 = -0.5439171912D-01 EUMP2 = -0.14926120574205D+02
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.14871728855D+02 E(PMP2)= -0.14893815820D+02 E(PUHF)= -0.14871728855D+02 E(PMP2)= -0.14926120574D+02
Leave Link 804 at Sat Mar 30 12:16:21 2019, MaxMem= 33554432 cpu: 4.4 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432. CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T. Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations. Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -524,115 +515,131 @@
Iterations= 50 Convergence= 0.100D-06 Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1 Iteration Nr. 1
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 1 NAA= 0 NBB= 0. NAB= 9 NAA= 3 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 1 NAA= 0 NBB= 0. NAB= 9 NAA= 3 NBB= 3.
MP4(R+Q)= 0.55146737D-02 MP4(R+Q)= 0.98325051D-02
Maximum subspace dimension= 5 Maximum subspace dimension= 5
Norm of the A-vectors is 7.6873760D-03 conv= 1.00D-05. Norm of the A-vectors is 9.7801446D-03 conv= 1.00D-05.
RLE energy= -0.0213604185 RLE energy= -0.0534649533
E3= -0.47634151D-02 EROMP3= -0.14898579235D+02 E3= -0.88896746D-02 EROMP3= -0.14935010249D+02
E4(SDQ)= -0.26495728D-02 ROMP4(SDQ)= -0.14901228808D+02 E4(SDQ)= -0.31238862D-02 ROMP4(SDQ)= -0.14938134135D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.21335706E-01 E(Corr)= -14.893064561 DE(Corr)= -0.53448889E-01 E(Corr)= -14.925177744
NORM(A)= 0.10156028D+01 NORM(A)= 0.10172529D+01
Iteration Nr. 2 Iteration Nr. 2
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 1 NAA= 0 NBB= 0. NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 7.1969522D-02 conv= 1.00D-05. Norm of the A-vectors is 9.5650662D-02 conv= 1.00D-05.
RLE energy= -0.0216425617 RLE energy= -0.0550659774
DE(Corr)= -0.25924668E-01 E(CORR)= -14.897653523 Delta=-4.59D-03 DE(Corr)= -0.62133678E-01 E(CORR)= -14.933862533 Delta=-8.68D-03
NORM(A)= 0.10161903D+01 NORM(A)= 0.10190667D+01
Iteration Nr. 3 Iteration Nr. 3
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 1 NAA= 0 NBB= 0. NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 6.9982664D-02 conv= 1.00D-05. Norm of the A-vectors is 8.5991169D-02 conv= 1.00D-05.
RLE energy= -0.0248325931 RLE energy= -0.0567895820
DE(Corr)= -0.26107640E-01 E(CORR)= -14.897836495 Delta=-1.83D-04 DE(Corr)= -0.62782025E-01 E(CORR)= -14.934510880 Delta=-6.48D-04
NORM(A)= 0.10237008D+01 NORM(A)= 0.10218889D+01
Iteration Nr. 4 Iteration Nr. 4
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 1 NAA= 0 NBB= 0. NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 4.9584809D-02 conv= 1.00D-05. Norm of the A-vectors is 7.5770898D-02 conv= 1.00D-05.
RLE energy= 0.0150330347 RLE energy= -0.4455317343
DE(Corr)= -0.27852083E-01 E(CORR)= -14.899580938 Delta=-1.74D-03 DE(Corr)= -0.63484404E-01 E(CORR)= -14.935213260 Delta=-7.02D-04
NORM(A)= 0.10965681D+01 NORM(A)= 0.47380196D+01
Iteration Nr. 5 Iteration Nr. 5
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 1 NAA= 0 NBB= 0. NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 2.6786384D-01 conv= 1.00D-05. Norm of the A-vectors is 4.9259173D+00 conv= 1.00D-05.
RLE energy= -0.0254620713 RLE energy= -0.0061400624
DE(Corr)= -0.19467389E-02 E(CORR)= -14.873675594 Delta= 2.59D-02 DE(Corr)= -0.69960765E-01 E(CORR)= -14.941689621 Delta=-6.48D-03
NORM(A)= 0.10258493D+01 NORM(A)= 0.10522188D+01
Iteration Nr. 6 Iteration Nr. 6
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 1 NAA= 0 NBB= 0. NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 4.5042192D-02 conv= 1.00D-05. Norm of the A-vectors is 3.5697592D-01 conv= 1.00D-05.
RLE energy= -0.0330316563 RLE energy= -0.0662615660
DE(Corr)= -0.28258836E-01 E(CORR)= -14.899987691 Delta=-2.63D-02 DE(Corr)= -0.40506157E-01 E(CORR)= -14.912235012 Delta= 2.95D-02
NORM(A)= 0.10552789D+01 NORM(A)= 0.10404569D+01
Iteration Nr. 7 Iteration Nr. 7
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 1 NAA= 0 NBB= 0. NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 8.2107374D-03 conv= 1.00D-05. Norm of the A-vectors is 1.8172244D-02 conv= 1.00D-05.
RLE energy= -0.0318283206 RLE energy= -0.0665816060
DE(Corr)= -0.32493469E-01 E(CORR)= -14.904222324 Delta=-4.23D-03 DE(Corr)= -0.67482825E-01 E(CORR)= -14.939211680 Delta=-2.70D-02
NORM(A)= 0.10495588D+01 NORM(A)= 0.10417437D+01
Iteration Nr. 8 Iteration Nr. 8
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 1 NAA= 0 NBB= 0. NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 9.1553446D-04 conv= 1.00D-05. Norm of the A-vectors is 1.5639926D-02 conv= 1.00D-05.
RLE energy= -0.0319613803 RLE energy= -0.0673831567
DE(Corr)= -0.31881330E-01 E(CORR)= -14.903610185 Delta= 6.12D-04 DE(Corr)= -0.67643863E-01 E(CORR)= -14.939372718 Delta=-1.61D-04
NORM(A)= 0.10501870D+01 NORM(A)= 0.10449693D+01
Iteration Nr. 9 Iteration Nr. 9
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 1 NAA= 0 NBB= 0. NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.9823672D-04 conv= 1.00D-05. Norm of the A-vectors is 9.7460080D-03 conv= 1.00D-05.
RLE energy= -0.0319722299 RLE energy= -0.0684042917
DE(Corr)= -0.31954686E-01 E(CORR)= -14.903683541 Delta=-7.34D-05 DE(Corr)= -0.68041817E-01 E(CORR)= -14.939770673 Delta=-3.98D-04
NORM(A)= 0.10502354D+01 NORM(A)= 0.10493494D+01
Iteration Nr. 10 Iteration Nr. 10
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 1 NAA= 0 NBB= 0. NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.9640378D-04 conv= 1.00D-05. Norm of the A-vectors is 2.1700507D-03 conv= 1.00D-05.
RLE energy= -0.0319490165 RLE energy= -0.0686821972
DE(Corr)= -0.31961161E-01 E(CORR)= -14.903690016 Delta=-6.47D-06 DE(Corr)= -0.68549142E-01 E(CORR)= -14.940277997 Delta=-5.07D-04
NORM(A)= 0.10501224D+01 NORM(A)= 0.10505889D+01
Iteration Nr. 11 Iteration Nr. 11
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 1 NAA= 0 NBB= 0. NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.9804701D-05 conv= 1.00D-05. Norm of the A-vectors is 8.9501224D-05 conv= 1.00D-05.
RLE energy= -0.0319489107 RLE energy= -0.0686845807
DE(Corr)= -0.31948999E-01 E(CORR)= -14.903677854 Delta= 1.22D-05 DE(Corr)= -0.68684253E-01 E(CORR)= -14.940413108 Delta=-1.35D-04
NORM(A)= 0.10501218D+01 NORM(A)= 0.10505985D+01
Iteration Nr. 12 Iteration Nr. 12
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 1 NAA= 0 NBB= 0. NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 6.9131188D-06 conv= 1.00D-05. Norm of the A-vectors is 2.8109103D-05 conv= 1.00D-05.
RLE energy= -0.0319490734 RLE energy= -0.0686857858
DE(Corr)= -0.31949017E-01 E(CORR)= -14.903677872 Delta=-1.79D-08 DE(Corr)= -0.68685315E-01 E(CORR)= -14.940414170 Delta=-1.06D-06
NORM(A)= 0.10501224D+01 NORM(A)= 0.10506027D+01
CI/CC converged in 12 iterations to DelEn=-1.79D-08 Conv= 1.00D-07 ErrA1= 6.91D-06 Conv= 1.00D-05 Iteration Nr. 13
Largest amplitude= 8.20D-02 **********************
Time for triples= 0.00 seconds. DD1Dir will call FoFMem 1 times, MxPair= 24
T4(CCSD)= 0.00000000D+00 NAB= 9 NAA= 3 NBB= 3.
T5(CCSD)= 0.00000000D+00 Norm of the A-vectors is 9.7913017D-06 conv= 1.00D-05.
CCSD(T)= -0.14903677872D+02 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. 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -7339,18 +7346,18 @@
--------------------------------------------------------------------------------- ---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants. 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) (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\\# 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\Li2\LOOS\01-Apr-2019\0\\
p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Vers #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0,1
ion=ES64L-G09RevD.01\State=1-SGG\HF=-14.8717289\MP2=-14.8938158\MP3=-1 \Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.87172
4.8985792\PUHF=-14.8717289\PMP2-0=-14.8938158\MP4SDQ=-14.9012288\CCSD= 89\MP2=-14.9261206\MP3=-14.9350102\PUHF=-14.8717289\PMP2-0=-14.9261206
-14.9036779\CCSD(T)=-14.9036779\RMSD=1.558e-09\PG=D*H [C*(Li1.Li1)]\\@ \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 NATURE REVEALS EVERY SECRET ONCE.
TEND TO VANISH INTO THIN AIR. - RALPH WALDO EMERSON
-- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 1 minutes 22.1 seconds.
Job cpu time: 0 days 0 hours 0 minutes 12.2 seconds. File lengths (MBytes): RWF= 98 Int= 0 D2E= 0 Chk= 2 Scr= 1
File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 1 08:43:37 2019.
Normal termination of Gaussian 09 at Sat Mar 30 12:16:31 2019.

270
G09/Mixed_core/Molecules/vqz/LiH.out
View File

@ -2,8 +2,8 @@
Input=LiH.inp Input=LiH.inp
Output=LiH.out Output=LiH.out
Initial command: Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-48636.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" /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= 48637. Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 61634.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved. Gaussian, Inc. All Rights Reserved.
@ -76,21 +76,21 @@
****************************************** ******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 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; 1/38=1/1;
2/12=2,17=6,18=5,40=1/2; 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; 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1; 4//1;
5/5=2,38=5/2; 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; 9/5=7,14=2/13;
6/7=3/1; 6/7=3/1;
99/5=1,9=1/99; 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
-- --
G2 G2
@ -116,7 +116,7 @@
NQMom= -4.0100000 0.0000000 NQMom= -4.0100000 0.0000000
NMagM= 3.2564240 2.7928460 NMagM= 3.2564240 2.7928460
AtZNuc= 3.0000000 1.0000000 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation: Input orientation:
--------------------------------------------------------------------- ---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 1 0 0.000000 0.000000 -1.210897 2 1 0 0.000000 0.000000 -1.210897
--------------------------------------------------------------------- ---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 220.0046195 220.0046195 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F) Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -231,17 +231,17 @@
Integral buffers will be 131072 words long. Integral buffers will be 131072 words long.
Raffenetti 2 integral format. Raffenetti 2 integral format.
Two-electron integral symmetry is turned on. 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM. One-electron integrals computed using PRISM.
NBasis= 85 RedAO= T EigKep= 2.09D-03 NBF= 35 10 20 20 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 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1. 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) (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 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. 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) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
(DLTA) (DLTA) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI)
The electronic state of the initial guess is 1-SG. 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF: Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040. Using DIIS extrapolation, IDIIS= 1040.
@ -403,7 +403,7 @@
KE= 7.982129617549D+00 PE=-2.042752621232D+01 EE= 3.474937601709D+00 KE= 7.982129617549D+00 PE=-2.042752621232D+01 EE= 3.474937601709D+00
Annihilation of the first spin contaminant: Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type. Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1 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 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou. Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000 <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 Range of M.O.s used for correlation: 1 85
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 NBasis= 85 NAE= 2 NBE= 2 NFC= 0 NFV= 0
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 NROrb= 85 NOA= 2 NOB= 2 NVA= 83 NVB= 83
Largest valence mixing into a core orbital is 6.45D-04 Singles contribution to E2= -0.9145810081D-16
Largest core mixing into a valence orbital is 9.55D-05 Leave Link 801 at Mon Apr 1 08:54:49 2019, MaxMem= 33554432 cpu: 0.9
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
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation. Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 33118976 ModeAB= 2 MOrb= 2 LenV= 33116235
LASXX= 75138 LTotXX= 75138 LenRXX= 75138 LASXX= 155274 LTotXX= 155274 LenRXX= 155274
LTotAB= 78980 MaxLAS= 467460 LenRXY= 467460 LTotAB= 163245 MaxLAS= 946050 LenRXY= 946050
NonZer= 495684 LenScr= 1441792 LnRSAI= 0 NonZer= 1003170 LenScr= 2162688 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1984390 LnScr1= 0 LExtra= 0 Total= 3264012
MaxDsk= -1 SrtSym= F ITran= 4 MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1 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. (rs|ai) integrals will be sorted in core.
Complete sort for first half transformation. Complete sort for first half transformation.
First half transformation complete. First half transformation complete.
Complete sort for second half transformation. Complete sort for second half transformation.
Second half transformation complete. Second half transformation complete.
ModeAB= 2 MOrb= 1 LenV= 33118976 ModeAB= 2 MOrb= 2 LenV= 33116235
LASXX= 75138 LTotXX= 75138 LenRXX= 75138 LASXX= 155274 LTotXX= 155274 LenRXX= 946050
LTotAB= 76924 MaxLAS= 467460 LenRXY= 467460 LTotAB= 154884 MaxLAS= 946050 LenRXY= 154884
NonZer= 495684 LenScr= 1441792 LnRSAI= 0 NonZer= 1003170 LenScr= 2162688 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 1984390 LnScr1= 0 LExtra= 0 Total= 3263622
MaxDsk= -1 SrtSym= F ITran= 4 MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1 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. (rs|ai) integrals will be sorted in core.
Complete sort for first half transformation. Complete sort for first half transformation.
First half transformation complete. First half transformation complete.
Complete sort for second half transformation. Complete sort for second half transformation.
Second half transformation complete. Second half transformation complete.
Spin components of T(2) and E(2): Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-alpha T2 = 0.6000134307D-04 E2= -0.2866376339D-03
alpha-beta T2 = 0.1534863668D-01 E2= -0.2891514999D-01 alpha-beta T2 = 0.1711797398D-01 E2= -0.4446848811D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 beta-beta T2 = 0.6000134307D-04 E2= -0.2866376339D-03
ANorm= 0.1007645095D+01 ANorm= 0.1008582162D+01
E2 = -0.2891514999D-01 EUMP2 = -0.80160960986076D+01 E2 = -0.4504176337D-01 EUMP2 = -0.80322227119962D+01
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.79871809486D+01 E(PMP2)= -0.80160960986D+01 E(PUHF)= -0.79871809486D+01 E(PMP2)= -0.80322227120D+01
Leave Link 804 at Sat Mar 30 12:34:38 2019, MaxMem= 33554432 cpu: 3.5 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432. CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T. Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations. Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -482,107 +474,107 @@
Iterations= 50 Convergence= 0.100D-06 Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1 Iteration Nr. 1
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 1 NAA= 0 NBB= 0. NAB= 4 NAA= 1 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 1 NAA= 0 NBB= 0. NAB= 4 NAA= 1 NBB= 1.
MP4(R+Q)= 0.57708721D-02 MP4(R+Q)= 0.79652696D-02
Maximum subspace dimension= 5 Maximum subspace dimension= 5
Norm of the A-vectors is 2.7697089D-03 conv= 1.00D-05. Norm of the A-vectors is 3.3594639D-03 conv= 1.00D-05.
RLE energy= -0.0284780507 RLE energy= -0.0445364536
E3= -0.53270640D-02 EROMP3= -0.80214231626D+01 E3= -0.74542266D-02 EROMP3= -0.80396769386D+01
E4(SDQ)= -0.17157620D-02 ROMP4(SDQ)= -0.80231389246D+01 E4(SDQ)= -0.19961790D-02 ROMP4(SDQ)= -0.80416731176D+01
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.28471342E-01 E(Corr)= -8.0156522905 DE(Corr)= -0.44530720E-01 E(Corr)= -8.0317116690
NORM(A)= 0.10073435D+01 NORM(A)= 0.10082549D+01
Iteration Nr. 2 Iteration Nr. 2
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 1 NAA= 0 NBB= 0. NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.6547574D-02 conv= 1.00D-05. Norm of the A-vectors is 4.7321597D-02 conv= 1.00D-05.
RLE energy= -0.0288667090 RLE energy= -0.0453785124
DE(Corr)= -0.33701614E-01 E(CORR)= -8.0208825625 Delta=-5.23D-03 DE(Corr)= -0.51877799E-01 E(CORR)= -8.0390587475 Delta=-7.35D-03
NORM(A)= 0.10076153D+01 NORM(A)= 0.10086989D+01
Iteration Nr. 3 Iteration Nr. 3
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 1 NAA= 0 NBB= 0. NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.4830862D-02 conv= 1.00D-05. Norm of the A-vectors is 4.3660847D-02 conv= 1.00D-05.
RLE energy= -0.0314430112 RLE energy= -0.0475731641
DE(Corr)= -0.33846406E-01 E(CORR)= -8.0210273549 Delta=-1.45D-04 DE(Corr)= -0.52137636E-01 E(CORR)= -8.0393185849 Delta=-2.60D-04
NORM(A)= 0.10096111D+01 NORM(A)= 0.10100370D+01
Iteration Nr. 4 Iteration Nr. 4
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 1 NAA= 0 NBB= 0. NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 2.3793039D-02 conv= 1.00D-05. Norm of the A-vectors is 3.4256936D-02 conv= 1.00D-05.
RLE energy= -0.0346443770 RLE energy= -0.0552266528
DE(Corr)= -0.34774565E-01 E(CORR)= -8.0219555140 Delta=-9.28D-04 DE(Corr)= -0.52822446E-01 E(CORR)= -8.0400033944 Delta=-6.85D-04
NORM(A)= 0.10126805D+01 NORM(A)= 0.10159919D+01
Iteration Nr. 5 Iteration Nr. 5
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 1 NAA= 0 NBB= 0. NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 9.5539492D-03 conv= 1.00D-05. Norm of the A-vectors is 1.9798167D-03 conv= 1.00D-05.
RLE energy= -0.0335422402 RLE energy= -0.0544401998
DE(Corr)= -0.35966451E-01 E(CORR)= -8.0231473999 Delta=-1.19D-03 DE(Corr)= -0.55255763E-01 E(CORR)= -8.0424367120 Delta=-2.43D-03
NORM(A)= 0.10116514D+01 NORM(A)= 0.10154192D+01
Iteration Nr. 6 Iteration Nr. 6
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 1 NAA= 0 NBB= 0. NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 1.4277513D-02 conv= 1.00D-05. Norm of the A-vectors is 3.9700148D-03 conv= 1.00D-05.
RLE energy= -0.0367642958 RLE energy= -0.0552803576
DE(Corr)= -0.35570829E-01 E(CORR)= -8.0227517775 Delta= 3.96D-04 DE(Corr)= -0.55016601E-01 E(CORR)= -8.0421975500 Delta= 2.39D-04
NORM(A)= 0.10152043D+01 NORM(A)= 0.10162474D+01
Iteration Nr. 7 Iteration Nr. 7
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 1 NAA= 0 NBB= 0. NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.1086415D-04 conv= 1.00D-05. Norm of the A-vectors is 3.2159425D-04 conv= 1.00D-05.
RLE energy= -0.0367331129 RLE energy= -0.0552876915
DE(Corr)= -0.36746054E-01 E(CORR)= -8.0239270025 Delta=-1.18D-03 DE(Corr)= -0.55283786E-01 E(CORR)= -8.0424647344 Delta=-2.67D-04
NORM(A)= 0.10151633D+01 NORM(A)= 0.10162700D+01
Iteration Nr. 8 Iteration Nr. 8
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 1 NAA= 0 NBB= 0. NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 9.6565027D-05 conv= 1.00D-05. Norm of the A-vectors is 1.2019544D-04 conv= 1.00D-05.
RLE energy= -0.0367348331 RLE energy= -0.0552860497
DE(Corr)= -0.36735207E-01 E(CORR)= -8.0239161556 Delta= 1.08D-05 DE(Corr)= -0.55287481E-01 E(CORR)= -8.0424684300 Delta=-3.70D-06
NORM(A)= 0.10151654D+01 NORM(A)= 0.10162679D+01
Iteration Nr. 9 Iteration Nr. 9
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 1 NAA= 0 NBB= 0. NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 4.4921349D-05 conv= 1.00D-05. Norm of the A-vectors is 5.0725875D-05 conv= 1.00D-05.
RLE energy= -0.0367361590 RLE energy= -0.0552864750
DE(Corr)= -0.36735522E-01 E(CORR)= -8.0239164702 Delta=-3.15D-07 DE(Corr)= -0.55286192E-01 E(CORR)= -8.0424671408 Delta= 1.29D-06
NORM(A)= 0.10151686D+01 NORM(A)= 0.10162678D+01
Iteration Nr. 10 Iteration Nr. 10
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 1 NAA= 0 NBB= 0. NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 9.3225217D-06 conv= 1.00D-05. Norm of the A-vectors is 1.1832212D-05 conv= 1.00D-05.
RLE energy= -0.0367361736 RLE energy= -0.0552863826
DE(Corr)= -0.36736120E-01 E(CORR)= -8.0239170691 Delta=-5.99D-07 DE(Corr)= -0.55286403E-01 E(CORR)= -8.0424673520 Delta=-2.11D-07
NORM(A)= 0.10151691D+01 NORM(A)= 0.10162680D+01
Iteration Nr. 11 Iteration Nr. 11
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 1 NAA= 0 NBB= 0. NAB= 4 NAA= 1 NBB= 1.
Norm of the A-vectors is 3.1481720D-06 conv= 1.00D-05. Norm of the A-vectors is 4.0992894D-06 conv= 1.00D-05.
RLE energy= -0.0367361959 RLE energy= -0.0552863772
DE(Corr)= -0.36736196E-01 E(CORR)= -8.0239171451 Delta=-7.60D-08 DE(Corr)= -0.55286381E-01 E(CORR)= -8.0424673293 Delta= 2.27D-08
NORM(A)= 0.10151690D+01 NORM(A)= 0.10162680D+01
CI/CC converged in 11 iterations to DelEn=-7.60D-08 Conv= 1.00D-07 ErrA1= 3.15D-06 Conv= 1.00D-05 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 Largest amplitude= 3.64D-02
Time for triples= 0.00 seconds. Time for triples= 11.69 seconds.
T4(CCSD)= 0.00000000D+00 T4(CCSD)= -0.11638087D-03
T5(CCSD)= 0.00000000D+00 T5(CCSD)= 0.94387118D-06
CCSD(T)= -0.80239171451D+01 CCSD(T)= -0.80425827663D+01
Discarding MO integrals. 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -4720,25 +4712,17 @@
--------------------------------------------------------------------------------- ---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants. 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) (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\ 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\H1Li1\LOOS\01-Apr-2019\0
\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ver \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0
sion=ES64L-G09RevD.01\State=1-SG\HF=-7.9871809\MP2=-8.0160961\MP3=-8.0 ,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.987180
214232\PUHF=-7.9871809\PMP2-0=-8.0160961\MP4SDQ=-8.0231389\CCSD=-8.023 9\MP2=-8.0322227\MP3=-8.0396769\PUHF=-7.9871809\PMP2-0=-8.0322227\MP4S
9171\CCSD(T)=-8.0239171\RMSD=3.547e-09\PG=C*V [C*(H1Li1)]\\@ DQ=-8.0416731\CCSD=-8.0424673\CCSD(T)=-8.0425828\RMSD=3.547e-09\PG=C*V
[C*(H1Li1)]\\@
UPON JULIA'S CLOTHES ASKING DUMB QUESTIONS IS EASIER THAN CORECTING DUMB MISTAKES.
Job cpu time: 0 days 0 hours 0 minutes 23.5 seconds.
WHENAS IN SILKS MY JULIA GOES, File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 2 Scr= 1
THEN, THEN, METHINKS, HOW SWEETLY FLOWS Normal termination of Gaussian 09 at Mon Apr 1 08:56:07 2019.
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.

321
G09/Mixed_core/Molecules/vqz/Na2.out
View File

@ -2,8 +2,8 @@
Input=Na2.inp Input=Na2.inp
Output=Na2.out Output=Na2.out
Initial command: Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-49388.inp" -scrdir="/mnt/beegfs/tmpdir/42176/" /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= 49389. Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 62619.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved. Gaussian, Inc. All Rights Reserved.
@ -76,21 +76,21 @@
****************************************** ******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 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; 1/38=1/1;
2/12=2,17=6,18=5,40=1/2; 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; 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1; 4//1;
5/5=2,38=5/2; 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; 9/5=7,14=2/13;
6/7=3/1; 6/7=3/1;
99/5=1,9=1/99; 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
-- --
G2 G2
@ -116,7 +116,7 @@
NQMom= 10.4000000 10.4000000 NQMom= 10.4000000 10.4000000
NMagM= 2.2175200 2.2175200 NMagM= 2.2175200 2.2175200
AtZNuc= 11.0000000 11.0000000 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation: Input orientation:
--------------------------------------------------------------------- ---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 11 0 0.000000 0.000000 -1.507479 2 11 0 0.000000 0.000000 -1.507479
--------------------------------------------------------------------- ---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 4.8367086 4.8367086 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVQZ (5D, 7F) Standard basis: CC-pVQZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -325,7 +325,7 @@
Integral buffers will be 131072 words long. Integral buffers will be 131072 words long.
Raffenetti 2 integral format. Raffenetti 2 integral format.
Two-electron integral symmetry is turned on. 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
@ -333,10 +333,10 @@
One-electron integral symmetry used in STVInt One-electron integral symmetry used in STVInt
NBasis= 118 RedAO= T EigKep= 1.92D-04 NBF= 24 7 14 14 7 24 14 14 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 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1. 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) (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 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. Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -367,7 +367,7 @@
(DLTU) (SGG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (PIG) (DLTU) (SGG) (SGU) (DLTU) (DLTU) (PIU) (PIU) (PIG)
(PIG) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU) (PIG) (SGG) (SGU) (PIG) (PIG) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG. 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF: Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040. Using DIIS extrapolation, IDIIS= 1040.
@ -503,7 +503,7 @@
KE= 3.237479996651D+02 PE=-8.222570061205D+02 EE= 1.535554747141D+02 KE= 3.237479996651D+02 PE=-8.222570061205D+02 EE= 1.535554747141D+02
Annihilation of the first spin contaminant: Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type. Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 JSym2X=1 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 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 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 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 2.39D-04 Largest valence mixing into a core orbital is 2.84D-05
Largest core mixing into a valence orbital is 7.88D-05 Largest core mixing into a valence orbital is 1.38D-05
Largest valence mixing into a core orbital is 2.39D-04 Largest valence mixing into a core orbital is 2.84D-05
Largest core mixing into a valence orbital is 7.88D-05 Largest core mixing into a valence orbital is 1.38D-05
Range of M.O.s used for correlation: 11 118 Range of M.O.s used for correlation: 3 118
NBasis= 118 NAE= 11 NBE= 11 NFC= 10 NFV= 0 NBasis= 118 NAE= 11 NBE= 11 NFC= 2 NFV= 0
NROrb= 108 NOA= 1 NOB= 1 NVA= 107 NVB= 107 NROrb= 116 NOA= 9 NOB= 9 NVA= 107 NVB= 107
**** Warning!!: The largest alpha MO coefficient is 0.23725999D+02 **** Warning!!: The largest alpha MO coefficient is 0.23725999D+02
**** Warning!!: The largest beta MO coefficient is 0.23725999D+02 **** Warning!!: The largest beta MO coefficient is 0.23725999D+02
Singles contribution to E2= -0.1363659726D-15 Singles contribution to E2= -0.1541949552D-15
Leave Link 801 at Sat Mar 30 15:07:58 2019, MaxMem= 33554432 cpu: 2.1 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2. Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation. Semi-Direct transformation.
ModeAB= 4 MOrb= 1 LenV= 32899201 ModeAB= 4 MOrb= 9 LenV= 32869529
LASXX= 79572 LTotXX= 79572 LenRXX= 162186 LASXX= 844618 LTotXX= 844618 LenRXX= 1721496
LTotAB= 82614 MaxLAS= 654372 LenRXY= 0 LTotAB= 876878 MaxLAS= 6325596 LenRXY= 0
NonZer= 241758 LenScr= 720896 LnRSAI= 654372 NonZer= 2566114 LenScr= 4325376 LnRSAI= 6325596
LnScr1= 1441792 LExtra= 0 Total= 2979246 LnScr1= 10092544 LExtra= 0 Total= 22465012
MaxDsk= -1 SrtSym= T ITran= 4 MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1 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. (rs|ai) integrals will be sorted in core.
Complete sort for first half transformation. Complete sort for first half transformation.
First half transformation complete. First half transformation complete.
Complete sort for second half transformation. Complete sort for second half transformation.
Second half transformation complete. Second half transformation complete.
ModeAB= 4 MOrb= 1 LenV= 32899201 ModeAB= 4 MOrb= 9 LenV= 32869529
LASXX= 79572 LTotXX= 79572 LenRXX= 160530 LASXX= 844618 LTotXX= 844618 LenRXX= 1588696
LTotAB= 80958 MaxLAS= 654372 LenRXY= 0 LTotAB= 744078 MaxLAS= 6325596 LenRXY= 0
NonZer= 240102 LenScr= 720896 LnRSAI= 654372 NonZer= 2433314 LenScr= 4325376 LnRSAI= 6325596
LnScr1= 1441792 LExtra= 0 Total= 2977590 LnScr1= 10092544 LExtra= 0 Total= 22332212
MaxDsk= -1 SrtSym= T ITran= 4 MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1 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. (rs|ai) integrals will be sorted in core.
Complete sort for first half transformation. Complete sort for first half transformation.
First half transformation complete. First half transformation complete.
Complete sort for second half transformation. Complete sort for second half transformation.
Second half transformation complete. Second half transformation complete.
Spin components of T(2) and E(2): Spin components of T(2) and E(2):
alpha-alpha T2 = 0.0000000000D+00 E2= 0.0000000000D+00 alpha-alpha T2 = 0.1028504344D-02 E2= -0.4527483160D-02
alpha-beta T2 = 0.3401125020D-01 E2= -0.1985060912D-01 alpha-beta T2 = 0.3880206724D-01 E2= -0.4557051157D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 beta-beta T2 = 0.1028504344D-02 E2= -0.4527483160D-02
ANorm= 0.1016863437D+01 ANorm= 0.1020225012D+01
E2 = -0.1985060912D-01 EUMP2 = -0.32373579504585D+03 E2 = -0.5462547789D-01 EUMP2 = -0.32377056991462D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00 (S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.32371594444D+03 E(PMP2)= -0.32373579505D+03 E(PUHF)= -0.32371594444D+03 E(PMP2)= -0.32377056991D+03
Leave Link 804 at Sat Mar 30 15:08:06 2019, MaxMem= 33554432 cpu: 8.2 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432. 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 IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T. Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations. Using DD4UQ or CC4UQ for 2nd and later iterations.
@ -588,155 +588,115 @@
Iterations= 50 Convergence= 0.100D-06 Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1 Iteration Nr. 1
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 1 NAA= 0 NBB= 0. NAB= 81 NAA= 36 NBB= 36.
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 1 NAA= 0 NBB= 0. NAB= 81 NAA= 36 NBB= 36.
MP4(R+Q)= 0.43884995D-02 MP4(R+Q)= 0.54052112D-02
Maximum subspace dimension= 5 Maximum subspace dimension= 5
Norm of the A-vectors is 7.5880349D-03 conv= 1.00D-05. Norm of the A-vectors is 1.2772787D-02 conv= 1.00D-05.
RLE energy= -0.0191976723 RLE energy= -0.0537245945
E3= -0.37133555D-02 EROMP3= -0.32373950840D+03 E3= -0.44892214D-02 EROMP3= -0.32377505914D+03
E4(SDQ)= -0.21234154D-02 ROMP4(SDQ)= -0.32374163182D+03 E4(SDQ)= -0.29522642D-02 ROMP4(SDQ)= -0.32377801140D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.19175465E-01 E(Corr)= -323.73511990 DE(Corr)= -0.53709488E-01 E(Corr)= -323.76965392
NORM(A)= 0.10156179D+01 NORM(A)= 0.10185829D+01
Iteration Nr. 2 Iteration Nr. 2
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 1 NAA= 0 NBB= 0. NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 6.7903864D-02 conv= 1.00D-05. Norm of the A-vectors is 1.5757331D-01 conv= 1.00D-05.
RLE energy= -0.0194071523 RLE energy= -0.0544053149
DE(Corr)= -0.22754797E-01 E(CORR)= -323.73869923 Delta=-3.58D-03 DE(Corr)= -0.57996151E-01 E(CORR)= -323.77394059 Delta=-4.29D-03
NORM(A)= 0.10161175D+01 NORM(A)= 0.10199081D+01
Iteration Nr. 3 Iteration Nr. 3
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 1 NAA= 0 NBB= 0. NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 6.6017986D-02 conv= 1.00D-05. Norm of the A-vectors is 1.3847674D-01 conv= 1.00D-05.
RLE energy= -0.0216715304 RLE energy= -0.0567541944
DE(Corr)= -0.22899343E-01 E(CORR)= -323.73884378 Delta=-1.45D-04 DE(Corr)= -0.58523914E-01 E(CORR)= -323.77446835 Delta=-5.28D-04
NORM(A)= 0.10219533D+01 NORM(A)= 0.10244303D+01
Iteration Nr. 4 Iteration Nr. 4
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 1 NAA= 0 NBB= 0. NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 4.8512481D-02 conv= 1.00D-05. Norm of the A-vectors is 1.0806968D-01 conv= 1.00D-05.
RLE energy= 0.5274153290 RLE energy= -0.0651329656
DE(Corr)= -0.24130071E-01 E(CORR)= -323.74007451 Delta=-1.23D-03 DE(Corr)= -0.59639289E-01 E(CORR)= -323.77558373 Delta=-1.12D-03
NORM(A)= 0.88172211D+01 NORM(A)= 0.10523749D+01
Iteration Nr. 5 Iteration Nr. 5
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 1 NAA= 0 NBB= 0. NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 7.4726707D+00 conv= 1.00D-05. Norm of the A-vectors is 2.9368612D-02 conv= 1.00D-05.
RLE energy= -0.0137310363 RLE energy= -0.0634626252
DE(Corr)= 1.2104798 E(CORR)= -322.50546459 Delta= 1.23D+00 DE(Corr)= -0.64336969E-01 E(CORR)= -323.78028141 Delta=-4.70D-03
NORM(A)= 0.10080247D+01 NORM(A)= 0.10460210D+01
Iteration Nr. 6 Iteration Nr. 6
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 1 NAA= 0 NBB= 0. NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.1238829D-01 conv= 1.00D-05. Norm of the A-vectors is 2.4030426D-03 conv= 1.00D-05.
RLE energy= -0.0235876785 RLE energy= -0.0634241779
DE(Corr)= -0.19239089E-01 E(CORR)= -323.73518353 Delta=-1.23D+00 DE(Corr)= -0.63452584E-01 E(CORR)= -323.77939702 Delta= 8.84D-04
NORM(A)= 0.10284678D+01 NORM(A)= 0.10459648D+01
Iteration Nr. 7 Iteration Nr. 7
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 1 NAA= 0 NBB= 0. NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 3.5616956D-02 conv= 1.00D-05. Norm of the A-vectors is 7.2581575D-04 conv= 1.00D-05.
RLE energy= -0.0225957877 RLE energy= -0.0634445103
DE(Corr)= -0.25468394E-01 E(CORR)= -323.74141283 Delta=-6.23D-03 DE(Corr)= -0.63429775E-01 E(CORR)= -323.77937421 Delta= 2.28D-05
NORM(A)= 0.10253695D+01 NORM(A)= 0.10460949D+01
Iteration Nr. 8 Iteration Nr. 8
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 1 NAA= 0 NBB= 0. NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 4.4157577D-02 conv= 1.00D-05. Norm of the A-vectors is 3.0343948D-04 conv= 1.00D-05.
RLE energy= -0.0183305183 RLE energy= -0.0634349134
DE(Corr)= -0.24969117E-01 E(CORR)= -323.74091355 Delta= 4.99D-04 DE(Corr)= -0.63441626E-01 E(CORR)= -323.77938606 Delta=-1.19D-05
NORM(A)= 0.10169406D+01 NORM(A)= 0.10460542D+01
Iteration Nr. 9 Iteration Nr. 9
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 1 NAA= 0 NBB= 0. NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 8.1339530D-02 conv= 1.00D-05. Norm of the A-vectors is 1.0969098D-04 conv= 1.00D-05.
RLE energy= -0.0395291831 RLE energy= -0.0634370384
DE(Corr)= -0.22701643E-01 E(CORR)= -323.73864608 Delta= 2.27D-03 DE(Corr)= -0.63436482E-01 E(CORR)= -323.77938092 Delta= 5.14D-06
NORM(A)= 0.11366219D+01 NORM(A)= 0.10460603D+01
Iteration Nr. 10 Iteration Nr. 10
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 1 NAA= 0 NBB= 0. NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.2365186D-01 conv= 1.00D-05. Norm of the A-vectors is 3.6902429D-05 conv= 1.00D-05.
RLE energy= -0.0269817872 RLE energy= -0.0634368383
DE(Corr)= -0.33166721E-01 E(CORR)= -323.74911116 Delta=-1.05D-02 DE(Corr)= -0.63436982E-01 E(CORR)= -323.77938142 Delta=-5.01D-07
NORM(A)= 0.10423981D+01 NORM(A)= 0.10460594D+01
Iteration Nr. 11 Iteration Nr. 11
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 1 NAA= 0 NBB= 0. NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 4.8735812D-03 conv= 1.00D-05. Norm of the A-vectors is 1.4952661D-05 conv= 1.00D-05.
RLE energy= -0.0272582911 RLE energy= -0.0634369208
DE(Corr)= -0.27187932E-01 E(CORR)= -323.74313237 Delta= 5.98D-03 DE(Corr)= -0.63436854E-01 E(CORR)= -323.77938129 Delta= 1.28D-07
NORM(A)= 0.10438715D+01 NORM(A)= 0.10460599D+01
Iteration Nr. 12 Iteration Nr. 12
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 2 DD1Dir will call FoFMem 1 times, MxPair= 234
NAB= 1 NAA= 0 NBB= 0. NAB= 81 NAA= 36 NBB= 36.
Norm of the A-vectors is 1.8116780D-03 conv= 1.00D-05. Norm of the A-vectors is 5.1542774D-06 conv= 1.00D-05.
RLE energy= -0.0274179164 RLE energy= -0.0634369469
DE(Corr)= -0.27336889E-01 E(CORR)= -323.74328133 Delta=-1.49D-04 DE(Corr)= -0.63436919E-01 E(CORR)= -323.77938136 Delta=-6.44D-08
NORM(A)= 0.10447323D+01 NORM(A)= 0.10460601D+01
Iteration Nr. 13 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
DD1Dir will call FoFMem 1 times, MxPair= 2 Time for triples= 681.31 seconds.
NAB= 1 NAA= 0 NBB= 0. T4(CCSD)= -0.14211246D-02
Norm of the A-vectors is 7.1205872D-05 conv= 1.00D-05. T5(CCSD)= 0.72680615D-04
RLE energy= -0.0274344242 CCSD(T)= -0.32378072980D+03
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
Discarding MO integrals. 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) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1. Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
@ -8447,19 +8407,18 @@
--------------------------------------------------------------------------------- ---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants. 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) (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\\# 1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\Na2\LOOS\01-Apr-2019\0\\
p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Versi #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0,1
on=ES64L-G09RevD.01\State=1-SGG\HF=-323.7159444\MP2=-323.735795\MP3=-3 \Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.71594
23.7395084\PUHF=-323.7159444\PMP2-0=-323.735795\MP4SDQ=-323.7416318\CC 44\MP2=-323.7705699\MP3=-323.7750591\PUHF=-323.7159444\PMP2-0=-323.770
SD=-323.7433659\CCSD(T)=-323.7433659\RMSD=8.165e-09\PG=D*H [C*(Na1.Na1 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 The lyf so short, the craft so long to lerne.
like people or hate them than to travel with them. -- Chaucer
-- Mark Twain Job cpu time: 0 days 0 hours 12 minutes 15.6 seconds.
Job cpu time: 0 days 0 hours 0 minutes 19.4 seconds. File lengths (MBytes): RWF= 227 Int= 0 D2E= 0 Chk= 2 Scr= 1
File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Apr 1 13:07:31 2019.
Normal termination of Gaussian 09 at Sat Mar 30 15:08:18 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 do
for j in vdz vtz vqz #for j in vdz vtz vqz
for j in vqz
do do
cp Mixed_core/${j}/${i}.out ../${j}/ cp ../../../Small_core/Molecules/${j}/${i}.out ../${j}/
done done
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} \label{eq:ueg_ontop}
n^{(2)}({\bf} r) \approx n^{(2)}_{\text{UEG}}(n_{\uparrow}({\bf} r) , \, n_{\downarrow}({\bf} r)) n^{(2)}({\bf} r) \approx n^{(2)}_{\text{UEG}}(n_{\uparrow}({\bf} r) , \, n_{\downarrow}({\bf} r))
\end{equation} \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} \begin{equation}
\label{eq:ueg_ontop} \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} \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}. 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 More precisely, we propose the following expression for the
\begin{equation} \begin{equation}
\label{eq:ecmd_large_mu} \label{eq:ecmd_large_mu}
@ -418,7 +418,7 @@ with
\end{equation} \end{equation}
\begin{equation} \begin{equation}
\label{eq:epsilon_cmdpbe} \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} \end{equation}
Therefore, we propose this approximation for the complementary functional $\efuncbasisfci$: 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} \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 } \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 the CIPSI algorithm to obtain reliable estimate of $\efci$ and $\denfci$. 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 } \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 $\dencipsi$. 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 Therefore, from now on, we assume that
\begin{equation} \begin{equation}
@ -466,6 +466,7 @@ and that
\denrfci \approx \dencipsi. \denrfci \approx \dencipsi.
\end{equation} \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. 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} \subsubsection{Treating the valence electrons}
\begin{table*} \begin{table*}