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updated G09 data

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eginer 2019-04-02 11:16:28 +02:00
parent 660c637311
commit d94e8e09b1
16 changed files with 3677 additions and 3727 deletions
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282
G09/Mixed_core/Molecules/vdz/BeH.out
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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/41496/Gau-39782.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2530.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39783. Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2531.
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
25-Mar-2019 27-Mar-2019
****************************************** ******************************************
------------------------------------- -------------------------------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
------------------------------------- -------------------------------------------------------------
1/38=1/1; 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=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 3/5=16,11=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 Mon Mar 25 23:37:52 2019, MaxMem= 0 cpu: 0.1 Leave Link 1 at Wed Mar 27 13:02:49 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) (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 Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 101 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) (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 Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 202 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F) Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -199,17 +199,17 @@
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 Mon Mar 25 23:37:53 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 301 at Wed Mar 27 13:02:49 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) (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= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4 NBasis= 19 RedAO= T EigKep= 7.47D-02 NBF= 10 1 4 4
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
Leave Link 302 at Mon Mar 25 23:37:54 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 302 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1. DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 303 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
@ -227,7 +227,7 @@
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (SG) (SG) (PI) (PI) (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 Mon Mar 25 23:37:55 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 401 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) (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= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+00 KE= 1.514339738119D+01 PE=-3.791940321666D+01 EE= 6.051406806323D+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 Mon Mar 25 23:37:56 2019, MaxMem= 33554432 cpu: 0.2 Leave Link 502 at Wed Mar 27 13:02:50 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) (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>= 0.5000 <S**2>= 0.7500 S= 0.5000 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 5.89D-02 ExpMax= 2.94D+03 ExpMxC= 1.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Range of M.O.s used for correlation: 1 19
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 NBasis= 19 NAE= 3 NBE= 2 NFC= 0 NFV= 0
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 NROrb= 19 NOA= 3 NOB= 2 NVA= 16 NVB= 17
Largest valence mixing into a core orbital is 2.62D-04 Singles contribution to E2= -0.1433618062D-03
Largest core mixing into a valence orbital is 8.84D-05 Leave Link 801 at Wed Mar 27 13:02:51 2019, MaxMem= 33554432 cpu: 0.2
Largest valence mixing into a core orbital is 2.87D-04
Largest core mixing into a valence orbital is 7.81D-05
Range of M.O.s used for correlation: 2 19
NBasis= 19 NAE= 3 NBE= 2 NFC= 1 NFV= 0
NROrb= 18 NOA= 2 NOB= 1 NVA= 16 NVB= 17
Singles contribution to E2= -0.1402127199D-03
Leave Link 801 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2
(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= 33383804 ModeAB= 2 MOrb= 3 LenV= 33383479
LASXX= 1396 LTotXX= 1396 LenRXX= 1396 LASXX= 2436 LTotXX= 2436 LenRXX= 2436
LTotAB= 1812 MaxLAS= 7560 LenRXY= 7560 LTotAB= 3186 MaxLAS= 11970 LenRXY= 11970
NonZer= 8424 LenScr= 720896 LnRSAI= 0 NonZer= 13338 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 729852 LnScr1= 0 LExtra= 0 Total= 735302
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= 33383804 ModeAB= 2 MOrb= 2 LenV= 33383479
LASXX= 729 LTotXX= 729 LenRXX= 3780 LASXX= 1709 LTotXX= 1709 LenRXX= 7980
LTotAB= 720 MaxLAS= 3780 LenRXY= 720 LTotAB= 1489 MaxLAS= 7980 LenRXY= 1489
NonZer= 4212 LenScr= 720896 LnRSAI= 0 NonZer= 8892 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725396 LnScr1= 0 LExtra= 0 Total= 730365
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 = 0.7708596037D-03 E2= -0.1191880949D-02 alpha-alpha T2 = 0.7862374596D-03 E2= -0.1288267651D-02
alpha-beta T2 = 0.1255859626D-01 E2= -0.2634043808D-01 alpha-beta T2 = 0.1264753068D-01 E2= -0.2698234863D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 beta-beta T2 = 0.6472537815D-05 E2= -0.4246008693D-04
ANorm= 0.1006721678D+01 ANorm= 0.1006776995D+01
E2 = -0.2767253175D-01 EUMP2 = -0.15177113584668D+02 E2 = -0.2845643817D-01 EUMP2 = -0.15177897491088D+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)= -0.15149441053D+02 E(PMP2)= -0.15177113585D+02 E(PUHF)= -0.15149441053D+02 E(PMP2)= -0.15177897491D+02
Leave Link 804 at Mon Mar 25 23:37:57 2019, MaxMem= 33554432 cpu: 0.2 Leave Link 804 at Wed Mar 27 13:02:51 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) (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.
@ -482,115 +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= 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)= 0.77803956D-02 MP4(R+Q)= 0.78001837D-02
Maximum subspace dimension= 5 Maximum subspace dimension= 5
Norm of the A-vectors is 3.2552119D-03 conv= 1.00D-05. Norm of the A-vectors is 3.3432480D-03 conv= 1.00D-05.
RLE energy= -0.0273110292 RLE energy= -0.0280886201
E3= -0.74101610D-02 EROMP3= -0.15184523746D+02 E3= -0.74236735D-02 EROMP3= -0.15185321165D+02
E4(SDQ)= -0.20777382D-02 ROMP4(SDQ)= -0.15186601484D+02 E4(SDQ)= -0.20662257D-02 ROMP4(SDQ)= -0.15187387390D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.27306091E-01 E(Corr)= -15.176747144 DE(Corr)= -0.28083652E-01 E(Corr)= -15.177524705
NORM(A)= 0.10065115D+01 NORM(A)= 0.10065638D+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 6.1037024D-02 conv= 1.00D-05. Norm of the A-vectors is 6.2483049D-02 conv= 1.00D-05.
RLE energy= -0.0279024170 RLE energy= -0.0286591097
DE(Corr)= -0.34622584E-01 E(CORR)= -15.184063637 Delta=-7.32D-03 DE(Corr)= -0.35412781E-01 E(CORR)= -15.184853834 Delta=-7.33D-03
NORM(A)= 0.10068282D+01 NORM(A)= 0.10068678D+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 5.8109329D-02 conv= 1.00D-05. Norm of the A-vectors is 5.9497616D-02 conv= 1.00D-05.
RLE energy= -0.0294520485 RLE energy= -0.0305884532
DE(Corr)= -0.34801278E-01 E(CORR)= -15.184242331 Delta=-1.79D-04 DE(Corr)= -0.35584313E-01 E(CORR)= -15.185025366 Delta=-1.72D-04
NORM(A)= 0.10077943D+01 NORM(A)= 0.10080693D+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 4.9780918D-02 conv= 1.00D-05. Norm of the A-vectors is 4.8963460D-02 conv= 1.00D-05.
RLE energy= 0.0069383008 RLE energy= -0.0533021354
DE(Corr)= -0.35322257E-01 E(CORR)= -15.184763310 Delta=-5.21D-04 DE(Corr)= -0.36223544E-01 E(CORR)= -15.185664596 Delta=-6.39D-04
NORM(A)= 0.10191858D+01 NORM(A)= 0.10374731D+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 2.3936179D-01 conv= 1.00D-05. Norm of the A-vectors is 8.2589113D-02 conv= 1.00D-05.
RLE energy= -0.0341299735 RLE energy= -0.0477325780
DE(Corr)= -0.22025658E-01 E(CORR)= -15.171466710 Delta= 1.33D-02 DE(Corr)= -0.43714716E-01 E(CORR)= -15.193155769 Delta=-7.49D-03
NORM(A)= 0.10122214D+01 NORM(A)= 0.10278081D+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 2.2728216D-02 conv= 1.00D-05. Norm of the A-vectors is 4.9205831D-02 conv= 1.00D-05.
RLE energy= -0.0385590819 RLE energy= -0.0390654704
DE(Corr)= -0.37035711E-01 E(CORR)= -15.186476764 Delta=-1.50D-02 DE(Corr)= -0.41919234E-01 E(CORR)= -15.191360287 Delta= 1.80D-03
NORM(A)= 0.10167070D+01 NORM(A)= 0.10161362D+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 1.5177785D-03 conv= 1.00D-05. Norm of the A-vectors is 7.8306368D-04 conv= 1.00D-05.
RLE energy= -0.0383885203 RLE energy= -0.0392775127
DE(Corr)= -0.38465730E-01 E(CORR)= -15.187906783 Delta=-1.43D-03 DE(Corr)= -0.39117830E-01 E(CORR)= -15.188558883 Delta= 2.80D-03
NORM(A)= 0.10163320D+01 NORM(A)= 0.10165852D+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 1.4877874D-04 conv= 1.00D-05. Norm of the A-vectors is 8.8013854D-04 conv= 1.00D-05.
RLE energy= -0.0384020899 RLE energy= -0.0391396039
DE(Corr)= -0.38388132E-01 E(CORR)= -15.187829185 Delta= 7.76D-05 DE(Corr)= -0.39213119E-01 E(CORR)= -15.188654172 Delta=-9.53D-05
NORM(A)= 0.10163602D+01 NORM(A)= 0.10162964D+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 1.1464251D-04 conv= 1.00D-05. Norm of the A-vectors is 1.6886450D-04 conv= 1.00D-05.
RLE energy= -0.0383837773 RLE energy= -0.0391608049
DE(Corr)= -0.38394747E-01 E(CORR)= -15.187835800 Delta=-6.61D-06 DE(Corr)= -0.39151348E-01 E(CORR)= -15.188592401 Delta= 6.18D-05
NORM(A)= 0.10163202D+01 NORM(A)= 0.10163407D+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 4.5439703D-05 conv= 1.00D-05. Norm of the A-vectors is 1.4138364D-05 conv= 1.00D-05.
RLE energy= -0.0383884057 RLE energy= -0.0391606196
DE(Corr)= -0.38386372E-01 E(CORR)= -15.187827424 Delta= 8.38D-06 DE(Corr)= -0.39160697E-01 E(CORR)= -15.188601750 Delta=-9.35D-06
NORM(A)= 0.10163292D+01 NORM(A)= 0.10163403D+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 3.4597493D-06 conv= 1.00D-05. Norm of the A-vectors is 3.0307670D-06 conv= 1.00D-05.
RLE energy= -0.0383884389 RLE energy= -0.0391606692
DE(Corr)= -0.38388413E-01 E(CORR)= -15.187829466 Delta=-2.04D-06 DE(Corr)= -0.39160645E-01 E(CORR)= -15.188601698 Delta= 5.18D-08
NORM(A)= 0.10163293D+01 NORM(A)= 0.10163404D+01
Iteration Nr. 12 CI/CC converged in 11 iterations to DelEn= 5.18D-08 Conv= 1.00D-07 ErrA1= 3.03D-06 Conv= 1.00D-05
********************** Largest amplitude= 4.01D-02
DD1Dir will call FoFMem 1 times, MxPair= 6 Time for triples= 1.43 seconds.
NAB= 2 NAA= 1 NBB= 0. T4(CCSD)= -0.41764780D-03
Norm of the A-vectors is 9.0142800D-07 conv= 1.00D-05. T5(CCSD)= -0.40713747D-05
RLE energy= -0.0383884341 CCSD(T)= -0.15189023417D+02
DE(Corr)= -0.38388434E-01 E(CORR)= -15.187829487 Delta=-2.12D-08
NORM(A)= 0.10163293D+01
CI/CC converged in 12 iterations to DelEn=-2.12D-08 Conv= 1.00D-07 ErrA1= 9.01D-07 Conv= 1.00D-05
Largest amplitude= 4.03D-02
Time for triples= 0.39 seconds.
T4(CCSD)= -0.40353201D-03
T5(CCSD)= -0.47927977D-05
CCSD(T)= -0.15188237812D+02
Discarding MO integrals. Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:38:01 2019, MaxMem= 33554432 cpu: 1.8 Leave Link 913 at Wed Mar 27 13:02:58 2019, MaxMem= 33554432 cpu: 2.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) (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.
@ -971,23 +955,21 @@
--------------------------------------------------------------------------------- ---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants. No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:38:02 2019, MaxMem= 33554432 cpu: 0.2 Leave Link 601 at Wed Mar 27 13:02:58 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Be1H1(2)\LOOS\25-Mar-201 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Be1H1(2)\LOOS\27-Mar-20
9\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\ 19\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G
\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1494411\MP2=-15.1771136\MP 2\\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1
3=-15.1845237\PUHF=-15.1494411\PMP2-0=-15.1771136\MP4SDQ=-15.1866015\C 494411\MP2=-15.1778975\MP3=-15.1853212\PUHF=-15.1494411\PMP2-0=-15.177
CSD=-15.1878295\CCSD(T)=-15.1882378\RMSD=1.266e-10\PG=C*V [C*(H1Be1)]\ 8975\MP4SDQ=-15.1873874\CCSD=-15.1886017\CCSD(T)=-15.1890234\RMSD=1.26
\@ 6e-10\PG=C*V [C*(H1Be1)]\\@
IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT;
-- HERODOTUS MORE BEAUTIFUL THAN IT IS USEFUL;
IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED.
TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR.
-- HORACE -- THOREAU
THE BIGGER THEY COME, THE HARDER THEY FALL. Job cpu time: 0 days 0 hours 0 minutes 4.7 seconds.
-- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Job cpu time: 0 days 0 hours 0 minutes 3.6 seconds. Normal termination of Gaussian 09 at Wed Mar 27 13:02:59 2019.
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:38:03 2019.

310
G09/Mixed_core/Molecules/vdz/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/41496/Gau-39960.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2775.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39961. Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2776.
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
26-Mar-2019 27-Mar-2019
****************************************** ******************************************
------------------------------------- -------------------------------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
------------------------------------- -------------------------------------------------------------
1/38=1/1; 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=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 3/5=16,11=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 Tue Mar 26 00:00:06 2019, MaxMem= 0 cpu: 0.0 Leave Link 1 at Wed Mar 27 13:43:53 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) (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 Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 101 at Wed Mar 27 13:43:53 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 Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 202 at Wed Mar 27 13:43:53 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-pVDZ (5D, 7F) Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -223,7 +223,7 @@
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 Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 301 at Wed Mar 27 13:43:54 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.
@ -231,10 +231,10 @@
One-electron integral symmetry used in STVInt One-electron integral symmetry used in STVInt
NBasis= 28 RedAO= T EigKep= 6.19D-03 NBF= 7 1 3 3 1 7 3 3 NBasis= 28 RedAO= T EigKep= 6.19D-03 NBF= 7 1 3 3 1 7 3 3
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 7 1 3 3 1 7 3 3
Leave Link 302 at Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 302 at Wed Mar 27 13:43:54 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 Tue Mar 26 00:00:06 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 303 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -254,7 +254,7 @@
(PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (SGG) (PIG) (PIG)
(SGU) (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 Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 401 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.1
(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.
@ -390,7 +390,7 @@
KE= 1.492427837502D+01 PE=-3.801060538843D+01 EE= 6.466375538696D+00 KE= 1.492427837502D+01 PE=-3.801060538843D+01 EE= 6.466375538696D+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 Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 502 at Wed Mar 27 13:43:54 2019, MaxMem= 33554432 cpu: 0.2
(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
@ -402,59 +402,51 @@
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= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Range of M.O.s used for correlation: 1 28
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 NBasis= 28 NAE= 3 NBE= 3 NFC= 0 NFV= 0
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 NROrb= 28 NOA= 3 NOB= 3 NVA= 25 NVB= 25
Largest valence mixing into a core orbital is 3.93D-04 Singles contribution to E2= -0.1514618745D-17
Largest core mixing into a valence orbital is 2.72D-04 Leave Link 801 at Wed Mar 27 13:43:55 2019, MaxMem= 33554432 cpu: 0.1
Largest valence mixing into a core orbital is 3.93D-04
Largest core mixing into a valence orbital is 2.72D-04
Range of M.O.s used for correlation: 3 28
NBasis= 28 NAE= 3 NBE= 3 NFC= 2 NFV= 0
NROrb= 26 NOA= 1 NOB= 1 NVA= 25 NVB= 25
Singles contribution to E2= -0.1511278006D-17
Leave Link 801 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.2
(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= 33371148 ModeAB= 4 MOrb= 3 LenV= 33370222
LASXX= 1104 LTotXX= 1104 LenRXX= 2406 LASXX= 4079 LTotXX= 4079 LenRXX= 8931
LTotAB= 1302 MaxLAS= 7332 LenRXY= 0 LTotAB= 4852 MaxLAS= 23688 LenRXY= 0
NonZer= 3510 LenScr= 720896 LnRSAI= 7332 NonZer= 13010 LenScr= 720896 LnRSAI= 23688
LnScr1= 720896 LExtra= 0 Total= 1451530 LnScr1= 720896 LExtra= 0 Total= 1474411
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= 33371148 ModeAB= 4 MOrb= 3 LenV= 33370222
LASXX= 1104 LTotXX= 1104 LenRXX= 2296 LASXX= 4079 LTotXX= 4079 LenRXX= 7828
LTotAB= 1192 MaxLAS= 7332 LenRXY= 0 LTotAB= 3749 MaxLAS= 23688 LenRXY= 0
NonZer= 3400 LenScr= 720896 LnRSAI= 7332 NonZer= 11907 LenScr= 720896 LnRSAI= 23688
LnScr1= 720896 LExtra= 0 Total= 1451420 LnScr1= 720896 LExtra= 0 Total= 1473308
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 = 0.1519695511D-04 E2= -0.5014097942D-04
alpha-beta T2 = 0.3216344543D-01 E2= -0.1911424679D-01 alpha-beta T2 = 0.3234979552D-01 E2= -0.1985688837D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 beta-beta T2 = 0.1519695511D-04 E2= -0.5014097942D-04
ANorm= 0.1015954450D+01 ANorm= 0.1016061115D+01
E2 = -0.1911424679D-01 EUMP2 = -0.14888935229670D+02 E2 = -0.1995717033D-01 EUMP2 = -0.14889778153208D+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)= -0.14869820983D+02 E(PMP2)= -0.14888935230D+02 E(PUHF)= -0.14869820983D+02 E(PMP2)= -0.14889778153D+02
Leave Link 804 at Tue Mar 26 00:00:07 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 804 at Wed Mar 27 13:43:55 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) (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.
@ -469,136 +461,136 @@
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)= 0.71491439D-02 MP4(R+Q)= 0.71508093D-02
Maximum subspace dimension= 5 Maximum subspace dimension= 5
Norm of the A-vectors is 6.6080396D-03 conv= 1.00D-05. Norm of the A-vectors is 7.0144595D-03 conv= 1.00D-05.
RLE energy= -0.0185186240 RLE energy= -0.0193426409
E3= -0.65343638D-02 EROMP3= -0.14895469593D+02 E3= -0.65167558D-02 EROMP3= -0.14896294909D+02
E4(SDQ)= -0.27975903D-02 ROMP4(SDQ)= -0.14898267184D+02 E4(SDQ)= -0.27621186D-02 ROMP4(SDQ)= -0.14899057028D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.18499467E-01 E(Corr)= -14.888320450 DE(Corr)= -0.19323117E-01 E(Corr)= -14.889144100
NORM(A)= 0.10148852D+01 NORM(A)= 0.10149629D+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 7.7986649D-02 conv= 1.00D-05. Norm of the A-vectors is 8.1610454D-02 conv= 1.00D-05.
RLE energy= -0.0190412261 RLE energy= -0.0198783486
DE(Corr)= -0.24845938E-01 E(CORR)= -14.894666921 Delta=-6.35D-03 DE(Corr)= -0.25648706E-01 E(CORR)= -14.895469688 Delta=-6.33D-03
NORM(A)= 0.10158296D+01 NORM(A)= 0.10159275D+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 7.4940795D-02 conv= 1.00D-05. Norm of the A-vectors is 7.8090054D-02 conv= 1.00D-05.
RLE energy= -0.0206087892 RLE energy= -0.0222663822
DE(Corr)= -0.25085560E-01 E(CORR)= -14.894906542 Delta=-2.40D-04 DE(Corr)= -0.25893101E-01 E(CORR)= -14.895714084 Delta=-2.44D-04
NORM(A)= 0.10190752D+01 NORM(A)= 0.10210066D+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 6.5354868D-02 conv= 1.00D-05. Norm of the A-vectors is 6.2975897D-02 conv= 1.00D-05.
RLE energy= 0.0353304174 RLE energy= -0.0447338430
DE(Corr)= -0.25867596E-01 E(CORR)= -14.895688579 Delta=-7.82D-04 DE(Corr)= -0.27064612E-01 E(CORR)= -14.896885595 Delta=-1.17D-03
NORM(A)= 0.11688686D+01 NORM(A)= 0.11163722D+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 3.2671571D-01 conv= 1.00D-05. Norm of the A-vectors is 9.7786536D-02 conv= 1.00D-05.
RLE energy= -0.0206672004 RLE energy= -0.0505171447
DE(Corr)= 0.81961391E-02 E(CORR)= -14.861624844 Delta= 3.41D-02 DE(Corr)= -0.37256282E-01 E(CORR)= -14.907077264 Delta=-1.02D-02
NORM(A)= 0.10195397D+01 NORM(A)= 0.11524704D+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 6.4514909D-02 conv= 1.00D-05. Norm of the A-vectors is 1.4251387D-01 conv= 1.00D-05.
RLE energy= -0.0339787783 RLE energy= -0.0306931609
DE(Corr)= -0.25961526E-01 E(CORR)= -14.895782509 Delta=-3.42D-02 DE(Corr)= -0.39533594E-01 E(CORR)= -14.909354577 Delta=-2.28D-03
NORM(A)= 0.10664931D+01 NORM(A)= 0.10471763D+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 2.4264942D-02 conv= 1.00D-05. Norm of the A-vectors is 6.2765711D-03 conv= 1.00D-05.
RLE energy= -0.0316900423 RLE energy= -0.0324682907
DE(Corr)= -0.32336152E-01 E(CORR)= -14.902157135 Delta=-6.37D-03 DE(Corr)= -0.31132942E-01 E(CORR)= -14.900953925 Delta= 8.40D-03
NORM(A)= 0.10551464D+01 NORM(A)= 0.10548947D+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 6.6803223D-03 conv= 1.00D-05. Norm of the A-vectors is 6.8951365D-03 conv= 1.00D-05.
RLE energy= -0.0308306948 RLE energy= -0.0316480591
DE(Corr)= -0.31232490E-01 E(CORR)= -14.901053473 Delta= 1.10D-03 DE(Corr)= -0.31982708E-01 E(CORR)= -14.901803691 Delta=-8.50D-04
NORM(A)= 0.10512816D+01 NORM(A)= 0.10513169D+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 3.6422387D-04 conv= 1.00D-05. Norm of the A-vectors is 7.7223495D-04 conv= 1.00D-05.
RLE energy= -0.0309035270 RLE energy= -0.0315538306
DE(Corr)= -0.30822954E-01 E(CORR)= -14.900643937 Delta= 4.10D-04 DE(Corr)= -0.31598800E-01 E(CORR)= -14.901419783 Delta= 3.84D-04
NORM(A)= 0.10515708D+01 NORM(A)= 0.10509028D+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 6.8772988D-04 conv= 1.00D-05. Norm of the A-vectors is 1.3846768D-04 conv= 1.00D-05.
RLE energy= -0.0308123817 RLE energy= -0.0315484907
DE(Corr)= -0.30856842E-01 E(CORR)= -14.900677824 Delta=-3.39D-05 DE(Corr)= -0.31552018E-01 E(CORR)= -14.901373001 Delta= 4.68D-05
NORM(A)= 0.10511576D+01 NORM(A)= 0.10508785D+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 3.4965628D-05 conv= 1.00D-05. Norm of the A-vectors is 4.2153768D-05 conv= 1.00D-05.
RLE energy= -0.0308119395 RLE energy= -0.0315493986
DE(Corr)= -0.30812557E-01 E(CORR)= -14.900633540 Delta= 4.43D-05 DE(Corr)= -0.31549221E-01 E(CORR)= -14.901370204 Delta= 2.80D-06
NORM(A)= 0.10511541D+01 NORM(A)= 0.10508814D+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 1.2169422D-05 conv= 1.00D-05. Norm of the A-vectors is 1.2696484D-05 conv= 1.00D-05.
RLE energy= -0.0308123011 RLE energy= -0.0315502156
DE(Corr)= -0.30812118E-01 E(CORR)= -14.900633101 Delta= 4.39D-07 DE(Corr)= -0.31549794E-01 E(CORR)= -14.901370777 Delta=-5.73D-07
NORM(A)= 0.10511563D+01 NORM(A)= 0.10508844D+01
Iteration Nr. 13 Iteration Nr. 13
********************** **********************
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 2.9935930D-06 conv= 1.00D-05. Norm of the A-vectors is 4.9400556D-06 conv= 1.00D-05.
RLE energy= -0.0308124134 RLE energy= -0.0315501191
DE(Corr)= -0.30812354E-01 E(CORR)= -14.900633337 Delta=-2.36D-07 DE(Corr)= -0.31550151E-01 E(CORR)= -14.901371134 Delta=-3.57D-07
NORM(A)= 0.10511567D+01 NORM(A)= 0.10508841D+01
Iteration Nr. 14 Iteration Nr. 14
********************** **********************
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 9.9231237D-07 conv= 1.00D-05. Norm of the A-vectors is 1.9668471D-06 conv= 1.00D-05.
RLE energy= -0.0308123485 RLE energy= -0.0315501405
DE(Corr)= -0.30812395E-01 E(CORR)= -14.900633378 Delta=-4.09D-08 DE(Corr)= -0.31550132E-01 E(CORR)= -14.901371115 Delta= 1.88D-08
NORM(A)= 0.10511564D+01 NORM(A)= 0.10508842D+01
CI/CC converged in 14 iterations to DelEn=-4.09D-08 Conv= 1.00D-07 ErrA1= 9.92D-07 Conv= 1.00D-05 CI/CC converged in 14 iterations to DelEn= 1.88D-08 Conv= 1.00D-07 ErrA1= 1.97D-06 Conv= 1.00D-05
Dominant configurations: Dominant configurations:
*********************** ***********************
Spin Case I J A B Value Spin Case I J A B Value
ABAB 3 3 6 6 -0.117612D+00 ABAB 3 3 6 6 -0.117115D+00
ABAB 3 3 5 5 -0.117612D+00 ABAB 3 3 5 5 -0.117115D+00
Largest amplitude= 1.18D-01 Largest amplitude= 1.17D-01
Time for triples= 0.00 seconds. Time for triples= 4.64 seconds.
T4(CCSD)= 0.00000000D+00 T4(CCSD)= -0.54591327D-04
T5(CCSD)= 0.00000000D+00 T5(CCSD)= -0.55206098D-06
CCSD(T)= -0.14900633378D+02 CCSD(T)= -0.14901426259D+02
Discarding MO integrals. Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 1.9 Leave Link 913 at Wed Mar 27 13:44:18 2019, MaxMem= 33554432 cpu: 7.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) (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.
@ -1250,24 +1242,18 @@
--------------------------------------------------------------------------------- ---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants. No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.2 Leave Link 601 at Wed Mar 27 13:44:18 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\Li2\LOOS\26-Mar-2019\0\\ 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\Li2\LOOS\27-Mar-2019\0\
#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Ver \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\0,
sion=ES64L-G09RevD.01\State=1-SGG\HF=-14.869821\MP2=-14.8889352\MP3=-1 1\Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.8698
4.8954696\PUHF=-14.869821\PMP2-0=-14.8889352\MP4SDQ=-14.8982672\CCSD=- 21\MP2=-14.8897782\MP3=-14.8962949\PUHF=-14.869821\PMP2-0=-14.8897782\
14.9006334\CCSD(T)=-14.9006334\RMSD=2.309e-09\PG=D*H [C*(Li1.Li1)]\\@ MP4SDQ=-14.899057\CCSD=-14.9013711\CCSD(T)=-14.9014263\RMSD=2.309e-09\
PG=D*H [C*(Li1.Li1)]\\@
FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL...
WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... MAUDE BY TENNYSON
AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, Job cpu time: 0 days 0 hours 0 minutes 9.2 seconds.
KNOW NOT WHICH WAY TO CLEERE THEMSELVES...
BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES....
AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER,
FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW,
FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN....
LEVIATHAN
Job cpu time: 0 days 0 hours 0 minutes 3.2 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1 File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:00:12 2019. Normal termination of Gaussian 09 at Wed Mar 27 13:44:18 2019.

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

@ -2,8 +2,8 @@
Input=LiF.inp Input=LiF.inp
Output=LiF.out Output=LiF.out
Initial command: Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39962.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "./Gau-27128.inp" -scrdir="./"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39963. Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 27129.
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
26-Mar-2019 1-Apr-2019
****************************************** ******************************************
------------------------------------- --------------------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint #p ROCCSD(T,Window=(2,0)) cc-pVDZ pop=full gfprint
------------------------------------- --------------------------------------------------
1/38=1/1; 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=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 3/5=16,11=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=91,37=2/1,4;
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 Tue Mar 26 00:00:12 2019, MaxMem= 0 cpu: 0.0 Leave Link 1 at Mon Apr 1 15:08:25 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) (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 2.6288670 NMagM= 3.2564240 2.6288670
AtZNuc= 3.0000000 9.0000000 AtZNuc= 3.0000000 9.0000000
Leave Link 101 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 101 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation: Input orientation:
--------------------------------------------------------------------- ---------------------------------------------------------------------
@ -141,7 +141,7 @@
2 9 0 0.000000 0.000000 0.390899 2 9 0 0.000000 0.000000 0.390899
--------------------------------------------------------------------- ---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
Leave Link 202 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 202 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F) Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -216,17 +216,17 @@
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 Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 301 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) (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= 28 RedAO= T EigKep= 1.11D-01 NBF= 14 2 6 6 NBasis= 28 RedAO= T EigKep= 1.11D-01 NBF= 14 2 6 6
NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 6 6
Leave Link 302 at Tue Mar 26 00:00:12 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 302 at Mon Apr 1 15:08:25 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1. DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 303 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 ExpMin= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -245,7 +245,7 @@
(DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG)
(PI) (PI) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA)
The electronic state of the initial guess is 1-SG. The electronic state of the initial guess is 1-SG.
Leave Link 401 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 401 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) (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.
@ -394,7 +394,7 @@
KE= 1.069301505846D+02 PE=-2.763981175913D+02 EE= 5.338506944722D+01 KE= 1.069301505846D+02 PE=-2.763981175913D+02 EE= 5.338506944722D+01
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 Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 502 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) (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
@ -406,59 +406,52 @@
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= 2.40D-02 ExpMax= 1.47D+04 ExpMxC= 5.03D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Range of M.O.s used for correlation: 2 28
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 NBasis= 28 NAE= 6 NBE= 6 NFC= 1 NFV= 0
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 NROrb= 27 NOA= 5 NOB= 5 NVA= 22 NVB= 22
Largest valence mixing into a core orbital is 5.73D-04 Singles contribution to E2= -0.1315500149D-17
Largest core mixing into a valence orbital is 2.30D-04 Leave Link 801 at Mon Apr 1 15:08:26 2019, MaxMem= 33554432 cpu: 0.1
Largest valence mixing into a core orbital is 5.73D-04
Largest core mixing into a valence orbital is 2.30D-04
Range of M.O.s used for correlation: 3 28
NBasis= 28 NAE= 6 NBE= 6 NFC= 2 NFV= 0
NROrb= 26 NOA= 4 NOB= 4 NVA= 22 NVB= 22
Singles contribution to E2= -0.1282984538D-17
Leave Link 801 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2
(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= 4 LenV= 33372022 ModeAB= 2 MOrb= 5 LenV= 33371540
LASXX= 7805 LTotXX= 7805 LenRXX= 7805 LASXX= 10834 LTotXX= 10834 LenRXX= 10834
LTotAB= 9237 MaxLAS= 48360 LenRXY= 48360 LTotAB= 12982 MaxLAS= 62775 LenRXY= 62775
NonZer= 52728 LenScr= 720896 LnRSAI= 0 NonZer= 68445 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 777061 LnScr1= 0 LExtra= 0 Total= 794505
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 4. JobTyp=1 Pass 1: I= 1 to 5.
(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= 4 LenV= 33372022 ModeAB= 2 MOrb= 5 LenV= 33371540
LASXX= 7805 LTotXX= 7805 LenRXX= 48360 LASXX= 10834 LTotXX= 10834 LenRXX= 62775
LTotAB= 6635 MaxLAS= 48360 LenRXY= 6635 LTotAB= 8589 MaxLAS= 62775 LenRXY= 8589
NonZer= 52728 LenScr= 720896 LnRSAI= 0 NonZer= 68445 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 775891 LnScr1= 0 LExtra= 0 Total= 792260
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 4. JobTyp=2 Pass 1: I= 1 to 5.
(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 = 0.6465460842D-02 E2= -0.2855554908D-01 alpha-alpha T2 = 0.6471572957D-02 E2= -0.2859040397D-01
alpha-beta T2 = 0.3319188385D-01 E2= -0.1497305854D+00 alpha-beta T2 = 0.3323604136D-01 E2= -0.1499836380D+00
beta-beta T2 = 0.6465460842D-02 E2= -0.2855554908D-01 beta-beta T2 = 0.6471572957D-02 E2= -0.2859040397D-01
ANorm= 0.1022801450D+01 ANorm= 0.1022829012D+01
E2 = -0.2068416836D+00 EUMP2 = -0.10715196463243D+03 E2 = -0.2071644460D+00 EUMP2 = -0.10715228739480D+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)= -0.10694512295D+03 E(PMP2)= -0.10715196463D+03 E(PUHF)= -0.10694512295D+03 E(PMP2)= -0.10715228739D+03
Leave Link 804 at Tue Mar 26 00:00:13 2019, MaxMem= 33554432 cpu: 0.2 Leave Link 804 at Mon Apr 1 15:08:27 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432. CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0. Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 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.
@ -473,147 +466,155 @@
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= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= -0.43950007D-02 MP4(R+Q)= -0.43848015D-02
Maximum subspace dimension= 5 Maximum subspace dimension= 5
Norm of the A-vectors is 1.5553734D-02 conv= 1.00D-05. Norm of the A-vectors is 1.5954827D-02 conv= 1.00D-05.
RLE energy= -0.2065146316 RLE energy= -0.2068319742
E3= 0.47225706D-02 EROMP3= -0.10714724206D+03 E3= 0.47178077D-02 EROMP3= -0.10714756959D+03
E4(SDQ)= -0.60101701D-02 ROMP4(SDQ)= -0.10715325223D+03 E4(SDQ)= -0.60217524D-02 ROMP4(SDQ)= -0.10715359134D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20651411 E(Corr)= -107.15163706 DE(Corr)= -0.20683144 E(Corr)= -107.15195439
NORM(A)= 0.10227188D+01 NORM(A)= 0.10227449D+01
Iteration Nr. 2 Iteration Nr. 2
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.7265901D-01 conv= 1.00D-05. Norm of the A-vectors is 1.7645993D-01 conv= 1.00D-05.
RLE energy= -0.2058292377 RLE energy= -0.2061470789
DE(Corr)= -0.20142802 E(CORR)= -107.14655097 Delta= 5.09D-03 DE(Corr)= -0.20174987 E(CORR)= -107.14687282 Delta= 5.08D-03
NORM(A)= 0.10223724D+01 NORM(A)= 0.10223988D+01
Iteration Nr. 3 Iteration Nr. 3
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.4367341D-01 conv= 1.00D-05. Norm of the A-vectors is 1.4710914D-01 conv= 1.00D-05.
RLE energy= -0.2064033822 RLE energy= -0.2067280696
DE(Corr)= -0.20215432 E(CORR)= -107.14727727 Delta=-7.26D-04 DE(Corr)= -0.20247847 E(CORR)= -107.14760142 Delta=-7.29D-04
NORM(A)= 0.10226940D+01 NORM(A)= 0.10227232D+01
Iteration Nr. 4 Iteration Nr. 4
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.1694341D-01 conv= 1.00D-05. Norm of the A-vectors is 1.1949444D-01 conv= 1.00D-05.
RLE energy= 0.5769039504 RLE energy= 0.6672444133
DE(Corr)= -0.20313994 E(CORR)= -107.14826289 Delta=-9.86D-04 DE(Corr)= -0.20346576 E(CORR)= -107.14858871 Delta=-9.87D-04
NORM(A)= 0.46425851D+01 NORM(A)= 0.48915374D+01
Iteration Nr. 5 Iteration Nr. 5
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.6454641D+01 conv= 1.00D-05. Norm of the A-vectors is 1.7492868D+01 conv= 1.00D-05.
RLE energy= -0.2072641348 RLE energy= -0.2075882109
DE(Corr)= 0.47154035E-01 E(CORR)= -106.89796891 Delta= 2.50D-01 DE(Corr)= 0.17030540 E(CORR)= -106.77481755 Delta= 3.74D-01
NORM(A)= 0.10232297D+01 NORM(A)= 0.10232590D+01
Iteration Nr. 6 Iteration Nr. 6
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.0762251D-01 conv= 1.00D-05. Norm of the A-vectors is 1.0837105D-01 conv= 1.00D-05.
RLE energy= -0.2079155583 RLE energy= -0.2082420597
DE(Corr)= -0.20376956 E(CORR)= -107.14889251 Delta=-2.51D-01 DE(Corr)= -0.20412498 E(CORR)= -107.14924793 Delta=-3.74D-01
NORM(A)= 0.10250661D+01 NORM(A)= 0.10250888D+01
Iteration Nr. 7 Iteration Nr. 7
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.0598287D-02 conv= 1.00D-05. Norm of the A-vectors is 4.0075841D-02 conv= 1.00D-05.
RLE energy= -0.2077416999 RLE energy= -0.2080759801
DE(Corr)= -0.20660872 E(CORR)= -107.15173167 Delta=-2.84D-03 DE(Corr)= -0.20696297 E(CORR)= -107.15208592 Delta=-2.84D-03
NORM(A)= 0.10251518D+01 NORM(A)= 0.10251783D+01
Iteration Nr. 8 Iteration Nr. 8
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 3.1476993D-02 conv= 1.00D-05. Norm of the A-vectors is 3.1303267D-02 conv= 1.00D-05.
RLE energy= -0.2074531938 RLE energy= -0.2078081584
DE(Corr)= -0.20671407 E(CORR)= -107.15183701 Delta=-1.05D-04 DE(Corr)= -0.20706311 E(CORR)= -107.15218606 Delta=-1.00D-04
NORM(A)= 0.10253684D+01 NORM(A)= 0.10253889D+01
Iteration Nr. 9 Iteration Nr. 9
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.7066382D-02 conv= 1.00D-05. Norm of the A-vectors is 1.7850418D-02 conv= 1.00D-05.
RLE energy= -0.2072830085 RLE energy= -0.2076270514
DE(Corr)= -0.20687750 E(CORR)= -107.15200045 Delta=-1.63D-04 DE(Corr)= -0.20721284 E(CORR)= -107.15233579 Delta=-1.50D-04
NORM(A)= 0.10255634D+01 NORM(A)= 0.10256019D+01
Iteration Nr. 10 Iteration Nr. 10
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 9.1410017D-03 conv= 1.00D-05. Norm of the A-vectors is 9.3095202D-03 conv= 1.00D-05.
RLE energy= -0.2070982568 RLE energy= -0.2074396450
DE(Corr)= -0.20698130 E(CORR)= -107.15210425 Delta=-1.04D-04 DE(Corr)= -0.20732204 E(CORR)= -107.15244499 Delta=-1.09D-04
NORM(A)= 0.10258157D+01 NORM(A)= 0.10258667D+01
Iteration Nr. 11 Iteration Nr. 11
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.0270105D-04 conv= 1.00D-05. Norm of the A-vectors is 6.5456612D-04 conv= 1.00D-05.
RLE energy= -0.2070978021 RLE energy= -0.2074391920
DE(Corr)= -0.20709924 E(CORR)= -107.15222218 Delta=-1.18D-04 DE(Corr)= -0.20744070 E(CORR)= -107.15256365 Delta=-1.19D-04
NORM(A)= 0.10258206D+01 NORM(A)= 0.10258720D+01
Iteration Nr. 12 Iteration Nr. 12
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.9992790D-04 conv= 1.00D-05. Norm of the A-vectors is 3.1556265D-04 conv= 1.00D-05.
RLE energy= -0.2070978690 RLE energy= -0.2074393281
DE(Corr)= -0.20709828 E(CORR)= -107.15222122 Delta= 9.60D-07 DE(Corr)= -0.20743968 E(CORR)= -107.15256263 Delta= 1.02D-06
NORM(A)= 0.10258227D+01 NORM(A)= 0.10258742D+01
Iteration Nr. 13 Iteration Nr. 13
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 9.6009722D-05 conv= 1.00D-05. Norm of the A-vectors is 9.9656643D-05 conv= 1.00D-05.
RLE energy= -0.2070981562 RLE energy= -0.2074395640
DE(Corr)= -0.20709862 E(CORR)= -107.15222157 Delta=-3.41D-07 DE(Corr)= -0.20744001 E(CORR)= -107.15256296 Delta=-3.28D-07
NORM(A)= 0.10258228D+01 NORM(A)= 0.10258742D+01
Iteration Nr. 14 Iteration Nr. 14
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.9016768D-05 conv= 1.00D-05. Norm of the A-vectors is 5.3110130D-05 conv= 1.00D-05.
RLE energy= -0.2070983980 RLE energy= -0.2074398025
DE(Corr)= -0.20709854 E(CORR)= -107.15222149 Delta= 7.19D-08 DE(Corr)= -0.20743995 E(CORR)= -107.15256290 Delta= 6.63D-08
NORM(A)= 0.10258224D+01 NORM(A)= 0.10258738D+01
Iteration Nr. 15 Iteration Nr. 15
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.7320270D-05 conv= 1.00D-05. Norm of the A-vectors is 2.9617949D-05 conv= 1.00D-05.
RLE energy= -0.2070984428 RLE energy= -0.2074398388
DE(Corr)= -0.20709844 E(CORR)= -107.15222139 Delta= 1.01D-07 DE(Corr)= -0.20743984 E(CORR)= -107.15256279 Delta= 1.08D-07
NORM(A)= 0.10258221D+01 NORM(A)= 0.10258735D+01
Iteration Nr. 16 Iteration Nr. 16
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 9.9620415D-06 conv= 1.00D-05. Norm of the A-vectors is 1.0522625D-05 conv= 1.00D-05.
RLE energy= -0.2070984225 RLE energy= -0.2074398140
DE(Corr)= -0.20709844 E(CORR)= -107.15222138 Delta= 8.05D-09 DE(Corr)= -0.20743983 E(CORR)= -107.15256278 Delta= 1.05D-08
NORM(A)= 0.10258221D+01 NORM(A)= 0.10258735D+01
CI/CC converged in 16 iterations to DelEn= 8.05D-09 Conv= 1.00D-07 ErrA1= 9.96D-06 Conv= 1.00D-05 Iteration Nr. 17
Largest amplitude= 4.25D-02 **********************
Time for triples= 3.90 seconds. DD1Dir will call FoFMem 1 times, MxPair= 70
T4(CCSD)= -0.36128107D-02 NAB= 25 NAA= 10 NBB= 10.
T5(CCSD)= 0.90866852D-03 Norm of the A-vectors is 6.5391261D-06 conv= 1.00D-05.
CCSD(T)= -0.10715492553D+03 RLE energy= -0.2074398194
DE(Corr)= -0.20743982 E(CORR)= -107.15256277 Delta= 7.14D-09
NORM(A)= 0.10258735D+01
CI/CC converged in 17 iterations to DelEn= 7.14D-09 Conv= 1.00D-07 ErrA1= 6.54D-06 Conv= 1.00D-05
Largest amplitude= 4.24D-02
Time for triples= 6.96 seconds.
T4(CCSD)= -0.36257330D-02
T5(CCSD)= 0.91155359D-03
CCSD(T)= -0.10715527695D+03
Discarding MO integrals. Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 8.0 Leave Link 913 at Mon Apr 1 15:09:19 2019, MaxMem= 33554432 cpu: 10.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) (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.
@ -1261,18 +1262,20 @@
--------------------------------------------------------------------------------- ---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants. No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:00:32 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 601 at Mon Apr 1 15:09:19 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\F1Li1\LOOS\26-Mar-2019\0 1\1\GINC-LCPQ-CURIE\SP\ROCCSD(T)-RW\CC-pVDZ\F1Li1\LOOS\01-Apr-2019\0\\
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ve #p ROCCSD(T,Window=(2,0)) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\F,1,1.5
rsion=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107.1519646\MP3 6359565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9451229\MP2=-107.
=-107.1472421\PUHF=-106.9451229\PMP2-0=-107.1519646\MP4SDQ=-107.153252 1522874\MP3=-107.1475696\PUHF=-106.9451229\PMP2-0=-107.1522874\MP4SDQ=
2\CCSD=-107.1522214\CCSD(T)=-107.1549255\RMSD=1.566e-09\PG=C*V [C*(Li1 -107.1535913\CCSD=-107.1525628\CCSD(T)=-107.1552769\RMSD=1.566e-09\PG=
F1)]\\@ C*V [C*(Li1F1)]\\@
SUPPORT THE RIGHT TO ARM BEARS! SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE
(ADD A CLAWS TO THE BILL OF RIGHTS) REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS
Job cpu time: 0 days 0 hours 0 minutes 9.3 seconds. STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM.
THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG
Job cpu time: 0 days 0 hours 0 minutes 11.9 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1 File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:00:32 2019. Normal termination of Gaussian 09 at Mon Apr 1 15:09:19 2019.

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

@ -2,8 +2,8 @@
Input=LiH.inp Input=LiH.inp
Output=LiH.out Output=LiH.out
Initial command: Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39965.inp" -scrdir="/mnt/beegfs/tmpdir/41496/" /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41747/Gau-2816.inp" -scrdir="/mnt/beegfs/tmpdir/41747/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39966. Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2817.
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
26-Mar-2019 27-Mar-2019
****************************************** ******************************************
------------------------------------- -------------------------------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint
------------------------------------- -------------------------------------------------------------
1/38=1/1; 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=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 3/5=16,11=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 Tue Mar 26 00:00:32 2019, MaxMem= 0 cpu: 0.0 Leave Link 1 at Wed Mar 27 13:45:07 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) (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 Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 101 at Wed Mar 27 13:45:07 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) (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 Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 202 at Wed Mar 27 13:45:07 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F) Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -198,17 +198,17 @@
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 Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 301 at Wed Mar 27 13:45:07 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) (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= 19 RedAO= T EigKep= 5.57D-02 NBF= 10 1 4 4 NBasis= 19 RedAO= T EigKep= 5.57D-02 NBF= 10 1 4 4
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4 NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
Leave Link 302 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 302 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1. DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 303 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 ExpMin= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -226,7 +226,7 @@
Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
(DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG)
The electronic state of the initial guess is 1-SG. The electronic state of the initial guess is 1-SG.
Leave Link 401 at Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 401 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) (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.
@ -362,7 +362,7 @@
KE= 7.975630312462D+00 PE=-2.040675934916D+01 EE= 3.464167495713D+00 KE= 7.975630312462D+00 PE=-2.040675934916D+01 EE= 3.464167495713D+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 Tue Mar 26 00:00:33 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 502 at Wed Mar 27 13:45:08 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) (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
@ -374,59 +374,51 @@
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= 2.40D-02 ExpMax= 1.47D+03 ExpMxC= 5.03D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Range of M.O.s used for correlation: 1 19
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 NBasis= 19 NAE= 2 NBE= 2 NFC= 0 NFV= 0
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 NROrb= 19 NOA= 2 NOB= 2 NVA= 17 NVB= 17
Largest valence mixing into a core orbital is 2.95D-04 Singles contribution to E2= -0.2003369026D-17
Largest core mixing into a valence orbital is 9.30D-05 Leave Link 801 at Wed Mar 27 13:45:09 2019, MaxMem= 33554432 cpu: 0.2
Largest valence mixing into a core orbital is 2.95D-04
Largest core mixing into a valence orbital is 9.30D-05
Range of M.O.s used for correlation: 2 19
NBasis= 19 NAE= 2 NBE= 2 NFC= 1 NFV= 0
NROrb= 18 NOA= 1 NOB= 1 NVA= 17 NVB= 17
Singles contribution to E2= -0.1958638665D-17
Leave Link 801 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.2
(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= 33384192 ModeAB= 2 MOrb= 2 LenV= 33383877
LASXX= 729 LTotXX= 729 LenRXX= 729 LASXX= 1709 LTotXX= 1709 LenRXX= 1709
LTotAB= 939 MaxLAS= 3780 LenRXY= 3780 LTotAB= 2200 MaxLAS= 7980 LenRXY= 7980
NonZer= 4212 LenScr= 720896 LnRSAI= 0 NonZer= 8892 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725405 LnScr1= 0 LExtra= 0 Total= 730585
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= 33384192 ModeAB= 2 MOrb= 2 LenV= 33383877
LASXX= 729 LTotXX= 729 LenRXX= 729 LASXX= 1709 LTotXX= 1709 LenRXX= 7980
LTotAB= 825 MaxLAS= 3780 LenRXY= 3780 LTotAB= 1707 MaxLAS= 7980 LenRXY= 1707
NonZer= 4212 LenScr= 720896 LnRSAI= 0 NonZer= 8892 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725405 LnScr1= 0 LExtra= 0 Total= 730583
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 = 0.7436973195D-05 E2= -0.2895729508D-04
alpha-beta T2 = 0.1275108857D-01 E2= -0.2242826448D-01 alpha-beta T2 = 0.1281703782D-01 E2= -0.2272229485D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 beta-beta T2 = 0.7436973195D-05 E2= -0.2895729508D-04
ANorm= 0.1006355349D+01 ANorm= 0.1006395505D+01
E2 = -0.2242826448D-01 EUMP2 = -0.80061117610310D+01 E2 = -0.2278020944D-01 EUMP2 = -0.80064637059913D+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)= -0.79836834965D+01 E(PMP2)= -0.80061117610D+01 E(PUHF)= -0.79836834965D+01 E(PMP2)= -0.80064637060D+01
Leave Link 804 at Tue Mar 26 00:00:34 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 804 at Wed Mar 27 13:45:09 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) (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.
@ -441,107 +433,107 @@
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)= 0.61198082D-02 MP4(R+Q)= 0.61224217D-02
Maximum subspace dimension= 5 Maximum subspace dimension= 5
Norm of the A-vectors is 2.0569145D-03 conv= 1.00D-05. Norm of the A-vectors is 2.1699043D-03 conv= 1.00D-05.
RLE energy= -0.0221458804 RLE energy= -0.0224942623
E3= -0.58338235D-02 EROMP3= -0.80119455845D+01 E3= -0.58328396D-02 EROMP3= -0.80122965455D+01
E4(SDQ)= -0.16713770D-02 ROMP4(SDQ)= -0.80136169615D+01 E4(SDQ)= -0.16691902D-02 ROMP4(SDQ)= -0.80139657357D+01
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.22142280E-01 E(Corr)= -8.0058257762 DE(Corr)= -0.22490627E-01 E(Corr)= -8.0061741239
NORM(A)= 0.10061510D+01 NORM(A)= 0.10061891D+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 3.7436144D-02 conv= 1.00D-05. Norm of the A-vectors is 3.8694400D-02 conv= 1.00D-05.
RLE energy= -0.0229736134 RLE energy= -0.0232655479
DE(Corr)= -0.27901907E-01 E(CORR)= -8.0115854033 Delta=-5.76D-03 DE(Corr)= -0.28248804E-01 E(CORR)= -8.0119323001 Delta=-5.76D-03
NORM(A)= 0.10066632D+01 NORM(A)= 0.10066649D+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 3.4142377D-02 conv= 1.00D-05. Norm of the A-vectors is 3.5383355D-02 conv= 1.00D-05.
RLE energy= -0.0240418098 RLE energy= -0.0244999635
DE(Corr)= -0.28157676E-01 E(CORR)= -8.0118411725 Delta=-2.56D-04 DE(Corr)= -0.28487238E-01 E(CORR)= -8.0121707347 Delta=-2.38D-04
NORM(A)= 0.10074285D+01 NORM(A)= 0.10075427D+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 2.9593153D-02 conv= 1.00D-05. Norm of the A-vectors is 3.0054340D-02 conv= 1.00D-05.
RLE energy= -0.0345730683 RLE energy= -0.0316228267
DE(Corr)= -0.28516357E-01 E(CORR)= -8.0121998534 Delta=-3.59D-04 DE(Corr)= -0.28897642E-01 E(CORR)= -8.0125811389 Delta=-4.10D-04
NORM(A)= 0.10183869D+01 NORM(A)= 0.10143337D+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 1.6950580D-02 conv= 1.00D-05. Norm of the A-vectors is 3.3872773D-03 conv= 1.00D-05.
RLE energy= -0.0285772986 RLE energy= -0.0287067448
DE(Corr)= -0.31957688E-01 E(CORR)= -8.0156411843 Delta=-3.44D-03 DE(Corr)= -0.31242640E-01 E(CORR)= -8.0149261364 Delta=-2.34D-03
NORM(A)= 0.10115366D+01 NORM(A)= 0.10113625D+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 9.6964835D-03 conv= 1.00D-05. Norm of the A-vectors is 1.0901509D-02 conv= 1.00D-05.
RLE energy= -0.0307615831 RLE energy= -0.0311025538
DE(Corr)= -0.30024967E-01 E(CORR)= -8.0137084632 Delta= 1.93D-03 DE(Corr)= -0.30301758E-01 E(CORR)= -8.0139852546 Delta= 9.41D-04
NORM(A)= 0.10140482D+01 NORM(A)= 0.10140703D+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 3.7304430D-04 conv= 1.00D-05. Norm of the A-vectors is 3.7394899D-04 conv= 1.00D-05.
RLE energy= -0.0307355991 RLE energy= -0.0310791151
DE(Corr)= -0.30747356E-01 E(CORR)= -8.0144308528 Delta=-7.22D-04 DE(Corr)= -0.31090597E-01 E(CORR)= -8.0147740934 Delta=-7.89D-04
NORM(A)= 0.10139933D+01 NORM(A)= 0.10140235D+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 7.6019242D-05 conv= 1.00D-05. Norm of the A-vectors is 8.8560090D-05 conv= 1.00D-05.
RLE energy= -0.0307338098 RLE energy= -0.0310790328
DE(Corr)= -0.30735410E-01 E(CORR)= -8.0144189064 Delta= 1.19D-05 DE(Corr)= -0.31080046E-01 E(CORR)= -8.0147635423 Delta= 1.06D-05
NORM(A)= 0.10139901D+01 NORM(A)= 0.10140232D+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 2.0739985D-05 conv= 1.00D-05. Norm of the A-vectors is 2.2252724D-05 conv= 1.00D-05.
RLE energy= -0.0307353718 RLE energy= -0.0310806628
DE(Corr)= -0.30734621E-01 E(CORR)= -8.0144181174 Delta= 7.89D-07 DE(Corr)= -0.31079889E-01 E(CORR)= -8.0147633859 Delta= 1.56D-07
NORM(A)= 0.10139938D+01 NORM(A)= 0.10140273D+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 5.9581196D-06 conv= 1.00D-05. Norm of the A-vectors is 6.3479641D-06 conv= 1.00D-05.
RLE energy= -0.0307353918 RLE energy= -0.0310807389
DE(Corr)= -0.30735369E-01 E(CORR)= -8.0144188655 Delta=-7.48D-07 DE(Corr)= -0.31080694E-01 E(CORR)= -8.0147641906 Delta=-8.05D-07
NORM(A)= 0.10139939D+01 NORM(A)= 0.10140276D+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 2.4248700D-06 conv= 1.00D-05. Norm of the A-vectors is 2.5133087D-06 conv= 1.00D-05.
RLE energy= -0.0307353810 RLE energy= -0.0310807279
DE(Corr)= -0.30735390E-01 E(CORR)= -8.0144188869 Delta=-2.14D-08 DE(Corr)= -0.31080738E-01 E(CORR)= -8.0147642347 Delta=-4.40D-08
NORM(A)= 0.10139938D+01 NORM(A)= 0.10140275D+01
CI/CC converged in 11 iterations to DelEn=-2.14D-08 Conv= 1.00D-07 ErrA1= 2.42D-06 Conv= 1.00D-05 CI/CC converged in 11 iterations to DelEn=-4.40D-08 Conv= 1.00D-07 ErrA1= 2.51D-06 Conv= 1.00D-05
Largest amplitude= 5.38D-02 Largest amplitude= 5.38D-02
Time for triples= 0.00 seconds. Time for triples= 0.40 seconds.
T4(CCSD)= 0.00000000D+00 T4(CCSD)= -0.94822610D-05
T5(CCSD)= 0.00000000D+00 T5(CCSD)= 0.23751002D-06
CCSD(T)= -0.80144188869D+01 CCSD(T)= -0.80147734794D+01
Discarding MO integrals. Discarding MO integrals.
Leave Link 913 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 1.1 Leave Link 913 at Wed Mar 27 13:45:13 2019, MaxMem= 33554432 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) (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.
@ -922,18 +914,19 @@
--------------------------------------------------------------------------------- ---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants. No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 00:00:36 2019, MaxMem= 33554432 cpu: 0.2 Leave Link 601 at Wed Mar 27 13:45:13 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-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\H1Li1\LOOS\26-Mar-2019\0 1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVDZ\H1Li1\LOOS\27-Mar-2019\
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ve 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVDZ pop=full gfprint\\G2\\
rsion=ES64L-G09RevD.01\State=1-SG\HF=-7.9836835\MP2=-8.0061118\MP3=-8. 0,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.98368
0119456\PUHF=-7.9836835\PMP2-0=-8.0061118\MP4SDQ=-8.013617\CCSD=-8.014 35\MP2=-8.0064637\MP3=-8.0122965\PUHF=-7.9836835\PMP2-0=-8.0064637\MP4
4189\CCSD(T)=-8.0144189\RMSD=8.824e-09\PG=C*V [C*(H1Li1)]\\@ SDQ=-8.0139657\CCSD=-8.0147642\CCSD(T)=-8.0147735\RMSD=8.824e-09\PG=C*
V [C*(H1Li1)]\\@
The chemist is a guest at the physicist's table and ONE OF THE BENEFITS OF A COLLEGE EDUCATION
frequently dines well. IS TO SHOW THE BOY ITS LITTLE AVAIL
-- Richard Bersohn EMERSON IN 'CULTURE'
Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds. Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds.
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 26 00:00:36 2019. Normal termination of Gaussian 09 at Wed Mar 27 13:45:13 2019.

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

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

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

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

1636
G09/Mixed_core/Molecules/vqz/LiF.out
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G09/Mixed_core/Molecules/vqz/Mixed_core.tgz Normal file
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1317
G09/Mixed_core/Molecules/vqz/NaCl.out
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8
G09/Mixed_core/Molecules/vqz/copy.sh Executable file
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@ -0,0 +1,8 @@
for i in NaCl LiF
do
for j in vdz vtz vqz
do
cp Mixed_core/${j}/${i}.out ../${j}/
done
done

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

@ -2,8 +2,8 @@
Input=BeH.inp Input=BeH.inp
Output=BeH.out Output=BeH.out
Initial command: Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-187770.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-47613.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 187771. Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 47614.
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
26-Mar-2019 27-Mar-2019
****************************************** ******************************************
------------------------------------- -------------------------------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
------------------------------------- -------------------------------------------------------------
1/38=1/1; 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=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 3/5=16,6=1,11=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 Tue Mar 26 10:58:33 2019, MaxMem= 0 cpu: 0.0 Leave Link 1 at Wed Mar 27 13:21:41 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) (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 Tue Mar 26 10:58:33 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 101 at Wed Mar 27 13:21:42 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) (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 Tue Mar 26 10:58:33 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 202 at Wed Mar 27 13:21:42 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F) Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -214,17 +214,17 @@
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 Tue Mar 26 10:58:34 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 301 at Wed Mar 27 13:21:42 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) (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= 44 RedAO= T EigKep= 1.21D-02 NBF= 20 4 10 10 NBasis= 44 RedAO= T EigKep= 1.21D-02 NBF= 20 4 10 10
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
Leave Link 302 at Tue Mar 26 10:58:34 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 302 at Wed Mar 27 13:21:43 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1. DipDrv: MaxL=1.
Leave Link 303 at Tue Mar 26 10:58:35 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 303 at Wed Mar 27 13:21:43 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 ExpMin= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
@ -245,7 +245,7 @@
(SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (PI)
(PI) (SG) (PI) (PI) (SG) (PI) (SG) (PI) (PI) (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 Tue Mar 26 10:58:35 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 401 at Wed Mar 27 13:21:43 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) (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.
@ -422,7 +422,7 @@
KE= 1.514907235852D+01 PE=-3.793262457815D+01 EE= 6.056330809826D+00 KE= 1.514907235852D+01 PE=-3.793262457815D+01 EE= 6.056330809826D+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 Tue Mar 26 10:58:37 2019, MaxMem= 33554432 cpu: 0.3 Leave Link 502 at Wed Mar 27 13:21:46 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) (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
@ -434,59 +434,51 @@
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= 4.41D-02 ExpMax= 6.86D+03 ExpMxC= 6.66D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Range of M.O.s used for correlation: 1 44
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 NBasis= 44 NAE= 3 NBE= 2 NFC= 0 NFV= 0
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 NROrb= 44 NOA= 3 NOB= 2 NVA= 41 NVB= 42
Largest valence mixing into a core orbital is 4.74D-04 Singles contribution to E2= -0.1497116842D-03
Largest core mixing into a valence orbital is 7.25D-05 Leave Link 801 at Wed Mar 27 13:21:47 2019, MaxMem= 33554432 cpu: 0.2
Largest valence mixing into a core orbital is 4.99D-04
Largest core mixing into a valence orbital is 6.28D-05
Range of M.O.s used for correlation: 2 44
NBasis= 44 NAE= 3 NBE= 2 NFC= 1 NFV= 0
NROrb= 43 NOA= 2 NOB= 1 NVA= 41 NVB= 42
Singles contribution to E2= -0.1435355602D-03
Leave Link 801 at Tue Mar 26 10:58:38 2019, MaxMem= 33554432 cpu: 0.3
(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= 33296402 ModeAB= 2 MOrb= 3 LenV= 33295682
LASXX= 19919 LTotXX= 19919 LenRXX= 19919 LASXX= 31848 LTotXX= 31848 LenRXX= 31848
LTotAB= 22078 MaxLAS= 109650 LenRXY= 109650 LTotAB= 35370 MaxLAS= 168300 LenRXY= 168300
NonZer= 118680 LenScr= 720896 LnRSAI= 0 NonZer= 182160 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 850465 LnScr1= 0 LExtra= 0 Total= 921044
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= 33296402 ModeAB= 2 MOrb= 2 LenV= 33295682
LASXX= 10110 LTotXX= 10110 LenRXX= 54825 LASXX= 21586 LTotXX= 21586 LenRXX= 112200
LTotAB= 10059 MaxLAS= 54825 LenRXY= 10059 LTotAB= 20391 MaxLAS= 112200 LenRXY= 20391
NonZer= 59340 LenScr= 720896 LnRSAI= 0 NonZer= 121440 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 785780 LnScr1= 0 LExtra= 0 Total= 853487
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 = 0.8953146022D-03 E2= -0.1500133132D-02 alpha-alpha T2 = 0.9573670567D-03 E2= -0.1950193256D-02
alpha-beta T2 = 0.1404460372D-01 E2= -0.3143371557D-01 alpha-beta T2 = 0.1461053001D-01 E2= -0.3753703344D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 beta-beta T2 = 0.2471634161D-04 E2= -0.1828693019D-03
ANorm= 0.1007525942D+01 ANorm= 0.1007850319D+01
E2 = -0.3307738426D-01 EUMP2 = -0.15185140817836D+02 E2 = -0.3981980768D-01 EUMP2 = -0.15191883241252D+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)= -0.15152063434D+02 E(PMP2)= -0.15185140818D+02 E(PUHF)= -0.15152063434D+02 E(PMP2)= -0.15191883241D+02
Leave Link 804 at Tue Mar 26 10:58:39 2019, MaxMem= 33554432 cpu: 0.5 Leave Link 804 at Wed Mar 27 13:21:47 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) (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.
@ -501,107 +493,107 @@
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= 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)= 0.74252182D-02 MP4(R+Q)= 0.78255973D-02
Maximum subspace dimension= 5 Maximum subspace dimension= 5
Norm of the A-vectors is 4.0431244D-03 conv= 1.00D-05. Norm of the A-vectors is 4.3407546D-03 conv= 1.00D-05.
RLE energy= -0.0325919194 RLE energy= -0.0393044298
E3= -0.69297060D-02 EROMP3= -0.15192070524D+02 E3= -0.73007830D-02 EROMP3= -0.15199184024D+02
E4(SDQ)= -0.19134566D-02 ROMP4(SDQ)= -0.15193983980D+02 E4(SDQ)= -0.19278353D-02 ROMP4(SDQ)= -0.15201111859D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.32584518E-01 E(Corr)= -15.184647951 DE(Corr)= -0.39297522E-01 E(Corr)= -15.191360955
NORM(A)= 0.10072494D+01 NORM(A)= 0.10075613D+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 5.9073212D-02 conv= 1.00D-05. Norm of the A-vectors is 6.4010359D-02 conv= 1.00D-05.
RLE energy= -0.0330347838 RLE energy= -0.0398411997
DE(Corr)= -0.39404523E-01 E(CORR)= -15.191467956 Delta=-6.82D-03 DE(Corr)= -0.46483962E-01 E(CORR)= -15.198547396 Delta=-7.19D-03
NORM(A)= 0.10075005D+01 NORM(A)= 0.10078507D+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 5.6792407D-02 conv= 1.00D-05. Norm of the A-vectors is 6.1032090D-02 conv= 1.00D-05.
RLE energy= -0.0354350221 RLE energy= -0.0433473630
DE(Corr)= -0.39543870E-01 E(CORR)= -15.191607304 Delta=-1.39D-04 DE(Corr)= -0.46646676E-01 E(CORR)= -15.198710110 Delta=-1.63D-04
NORM(A)= 0.10090769D+01 NORM(A)= 0.10101230D+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 4.3783833D-02 conv= 1.00D-05. Norm of the A-vectors is 4.1000433D-02 conv= 1.00D-05.
RLE energy= -0.0452285263 RLE energy= -0.0546172201
DE(Corr)= -0.40356754E-01 E(CORR)= -15.192420188 Delta=-8.13D-04 DE(Corr)= -0.47790726E-01 E(CORR)= -15.199854160 Delta=-1.14D-03
NORM(A)= 0.10192494D+01 NORM(A)= 0.10221934D+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 1.2491750D-02 conv= 1.00D-05. Norm of the A-vectors is 2.6682578D-02 conv= 1.00D-05.
RLE energy= -0.0455820605 RLE energy= -0.0518056092
DE(Corr)= -0.43794502E-01 E(CORR)= -15.195857935 Delta=-3.44D-03 DE(Corr)= -0.51607171E-01 E(CORR)= -15.203670604 Delta=-3.82D-03
NORM(A)= 0.10200313D+01 NORM(A)= 0.10189426D+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 1.4285132D-02 conv= 1.00D-05. Norm of the A-vectors is 9.7489613D-03 conv= 1.00D-05.
RLE energy= -0.0430608059 RLE energy= -0.0501681274
DE(Corr)= -0.43936621E-01 E(CORR)= -15.196000054 Delta=-1.42D-04 DE(Corr)= -0.50705138E-01 E(CORR)= -15.202768571 Delta= 9.02D-04
NORM(A)= 0.10168467D+01 NORM(A)= 0.10170862D+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 3.1904070D-04 conv= 1.00D-05. Norm of the A-vectors is 2.6652820D-04 conv= 1.00D-05.
RLE energy= -0.0431027573 RLE energy= -0.0501847045
DE(Corr)= -0.43077357E-01 E(CORR)= -15.195140791 Delta= 8.59D-04 DE(Corr)= -0.50172003E-01 E(CORR)= -15.202235437 Delta= 5.33D-04
NORM(A)= 0.10169328D+01 NORM(A)= 0.10171228D+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 1.2850041D-04 conv= 1.00D-05. Norm of the A-vectors is 1.1816517D-04 conv= 1.00D-05.
RLE energy= -0.0430906479 RLE energy= -0.0501746689
DE(Corr)= -0.43095480E-01 E(CORR)= -15.195158914 Delta=-1.81D-05 DE(Corr)= -0.50179125E-01 E(CORR)= -15.202242559 Delta=-7.12D-06
NORM(A)= 0.10169115D+01 NORM(A)= 0.10171045D+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 2.9950324D-05 conv= 1.00D-05. Norm of the A-vectors is 3.2436547D-05 conv= 1.00D-05.
RLE energy= -0.0430905129 RLE energy= -0.0501755935
DE(Corr)= -0.43090811E-01 E(CORR)= -15.195154244 Delta= 4.67D-06 DE(Corr)= -0.50175169E-01 E(CORR)= -15.202238602 Delta= 3.96D-06
NORM(A)= 0.10169099D+01 NORM(A)= 0.10171057D+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 7.0750738D-06 conv= 1.00D-05. Norm of the A-vectors is 8.3143096D-06 conv= 1.00D-05.
RLE energy= -0.0430904523 RLE energy= -0.0501754377
DE(Corr)= -0.43090482E-01 E(CORR)= -15.195153916 Delta= 3.29D-07 DE(Corr)= -0.50175435E-01 E(CORR)= -15.202238869 Delta=-2.66D-07
NORM(A)= 0.10169097D+01 NORM(A)= 0.10171059D+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 2.0425964D-06 conv= 1.00D-05. Norm of the A-vectors is 1.9672827D-06 conv= 1.00D-05.
RLE energy= -0.0430904881 RLE energy= -0.0501754657
DE(Corr)= -0.43090459E-01 E(CORR)= -15.195153893 Delta= 2.30D-08 DE(Corr)= -0.50175443E-01 E(CORR)= -15.202238876 Delta=-7.67D-09
NORM(A)= 0.10169098D+01 NORM(A)= 0.10171060D+01
CI/CC converged in 11 iterations to DelEn= 2.30D-08 Conv= 1.00D-07 ErrA1= 2.04D-06 Conv= 1.00D-05 CI/CC converged in 11 iterations to DelEn=-7.67D-09 Conv= 1.00D-07 ErrA1= 1.97D-06 Conv= 1.00D-05
Largest amplitude= 3.46D-02 Largest amplitude= 3.43D-02
Time for triples= 1.14 seconds. Time for triples= 6.27 seconds.
T4(CCSD)= -0.52966827D-03 T4(CCSD)= -0.60478478D-03
T5(CCSD)= -0.26208482D-05 T5(CCSD)= 0.53767174D-07
CCSD(T)= -0.15195686182D+02 CCSD(T)= -0.15202843607D+02
Discarding MO integrals. Discarding MO integrals.
Leave Link 913 at Tue Mar 26 10:59:05 2019, MaxMem= 33554432 cpu: 2.6 Leave Link 913 at Wed Mar 27 13:24:19 2019, MaxMem= 33554432 cpu: 8.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) (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.
@ -1900,18 +1892,18 @@
--------------------------------------------------------------------------------- ---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants. No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Tue Mar 26 10:59:06 2019, MaxMem= 33554432 cpu: 0.2 Leave Link 601 at Wed Mar 27 13:24:20 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Be1H1(2)\LOOS\26-Mar-2019 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Be1H1(2)\LOOS\27-Mar-201
\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Be\H,1,1.34380733\\ 9\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2
Version=ES64L-G09RevD.01\State=2-SG\HF=-15.1520634\MP2=-15.1851408\MP3 \\0,2\Be\H,1,1.34380733\\Version=ES64L-G09RevD.01\State=2-SG\HF=-15.15
=-15.1920705\PUHF=-15.1520634\PMP2-0=-15.1851408\MP4SDQ=-15.193984\CCS 20634\MP2=-15.1918832\MP3=-15.199184\PUHF=-15.1520634\PMP2-0=-15.19188
D=-15.1951539\CCSD(T)=-15.1956862\RMSD=2.406e-09\PG=C*V [C*(H1Be1)]\\@ 32\MP4SDQ=-15.2011119\CCSD=-15.2022389\CCSD(T)=-15.2028436\RMSD=2.406e
-09\PG=C*V [C*(H1Be1)]\\@
THERE'S NOTHING SO GREAT AS THE GREAT OUTDOORS. Everywhere is walking distance if you have the time.
-- Steven Wright
-- ZIGGY Job cpu time: 0 days 0 hours 0 minutes 10.9 seconds.
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 1 Scr= 1
File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 27 13:24:20 2019.
Normal termination of Gaussian 09 at Tue Mar 26 10:59:06 2019.

326
G09/Mixed_core/Molecules/vtz/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/41552/Gau-192878.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-639.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192879. Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 640.
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.
@ -78,19 +78,19 @@
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019 27-Mar-2019
****************************************** ******************************************
------------------------------------- -------------------------------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
------------------------------------- -------------------------------------------------------------
1/38=1/1; 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=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 3/5=16,6=1,11=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 Wed Mar 27 03:51:37 2019, MaxMem= 0 cpu: 0.0 Leave Link 1 at Wed Mar 27 19:34:53 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) (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 Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 101 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) (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 Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 202 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F) Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -243,7 +243,7 @@
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 Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 301 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) (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.
@ -251,10 +251,10 @@
One-electron integral symmetry used in STVInt One-electron integral symmetry used in STVInt
NBasis= 60 RedAO= T EigKep= 1.89D-03 NBF= 13 3 7 7 3 13 7 7 NBasis= 60 RedAO= T EigKep= 1.89D-03 NBF= 13 3 7 7 3 13 7 7
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 13 3 7 7 3 13 7 7
Leave Link 302 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 302 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1. DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 303 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -278,7 +278,7 @@
(PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG) (PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (SGU) (PIG)
(PIG) (SGG) (SGU) (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 Wed Mar 27 03:51:37 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 401 at Wed Mar 27 19:34:54 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) (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.
@ -414,7 +414,7 @@
KE= 1.488009548978D+01 PE=-3.794614973037D+01 EE= 6.444339571555D+00 KE= 1.488009548978D+01 PE=-3.794614973037D+01 EE= 6.444339571555D+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 Wed Mar 27 03:51:38 2019, MaxMem= 33554432 cpu: 0.3 Leave Link 502 at Wed Mar 27 19:34:55 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) (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
@ -426,59 +426,51 @@
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= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Range of M.O.s used for correlation: 1 60
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 NBasis= 60 NAE= 3 NBE= 3 NFC= 0 NFV= 0
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 NROrb= 60 NOA= 3 NOB= 3 NVA= 57 NVB= 57
Largest valence mixing into a core orbital is 6.20D-04 Singles contribution to E2= -0.3020438345D-16
Largest core mixing into a valence orbital is 2.59D-04 Leave Link 801 at Wed Mar 27 19:34:55 2019, MaxMem= 33554432 cpu: 0.2
Largest valence mixing into a core orbital is 6.20D-04
Largest core mixing into a valence orbital is 2.59D-04
Range of M.O.s used for correlation: 3 60
NBasis= 60 NAE= 3 NBE= 3 NFC= 2 NFV= 0
NROrb= 58 NOA= 1 NOB= 1 NVA= 57 NVB= 57
Singles contribution to E2= -0.2968453360D-16
Leave Link 801 at Wed Mar 27 03:51:38 2019, MaxMem= 33554432 cpu: 0.3
(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= 33258778 ModeAB= 4 MOrb= 3 LenV= 33256828
LASXX= 12354 LTotXX= 12354 LenRXX= 25626 LASXX= 40701 LTotXX= 40701 LenRXX= 84525
LTotAB= 13272 MaxLAS= 82824 LenRXY= 0 LTotAB= 43824 MaxLAS= 257040 LenRXY= 0
NonZer= 37980 LenScr= 720896 LnRSAI= 82824 NonZer= 125226 LenScr= 720896 LnRSAI= 257040
LnScr1= 720896 LExtra= 0 Total= 1550242 LnScr1= 720896 LExtra= 0 Total= 1783357
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= 33258778 ModeAB= 4 MOrb= 3 LenV= 33256828
LASXX= 12354 LTotXX= 12354 LenRXX= 25124 LASXX= 40701 LTotXX= 40701 LenRXX= 79786
LTotAB= 12770 MaxLAS= 82824 LenRXY= 0 LTotAB= 39085 MaxLAS= 257040 LenRXY= 0
NonZer= 37478 LenScr= 720896 LnRSAI= 82824 NonZer= 120487 LenScr= 720896 LnRSAI= 257040
LnScr1= 720896 LExtra= 0 Total= 1549740 LnScr1= 720896 LExtra= 0 Total= 1778618
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 = 0.5255948368D-04 E2= -0.1850568031D-03
alpha-beta T2 = 0.3357676797D-01 E2= -0.2099073350D-01 alpha-beta T2 = 0.3618685446D-01 E2= -0.4418934937D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 beta-beta T2 = 0.5255948368D-04 E2= -0.1850568031D-03
ANorm= 0.1016649776D+01 ANorm= 0.1017984270D+01
E2 = -0.2099073350D-01 EUMP2 = -0.14892574910690D+02 E2 = -0.4455946297D-01 EUMP2 = -0.14916143640164D+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)= -0.14871584177D+02 E(PMP2)= -0.14892574911D+02 E(PUHF)= -0.14871584177D+02 E(PMP2)= -0.14916143640D+02
Leave Link 804 at Wed Mar 27 03:51:39 2019, MaxMem= 33554432 cpu: 0.5 Leave Link 804 at Wed Mar 27 19:34:56 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) (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.
@ -493,123 +485,155 @@
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)= 0.62619947D-02 MP4(R+Q)= 0.98542269D-02
Maximum subspace dimension= 5 Maximum subspace dimension= 5
Norm of the A-vectors is 7.3084034D-03 conv= 1.00D-05. Norm of the A-vectors is 8.7818583D-03 conv= 1.00D-05.
RLE energy= -0.0203088287 RLE energy= -0.0437535863
E3= -0.55571937D-02 EROMP3= -0.14898132104D+02 E3= -0.90335072D-02 EROMP3= -0.14925177147D+02
E4(SDQ)= -0.26155913D-02 ROMP4(SDQ)= -0.14900747696D+02 E4(SDQ)= -0.31101068D-02 ROMP4(SDQ)= -0.14928287254D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.20285933E-01 E(Corr)= -14.891870110 DE(Corr)= -0.43738743E-01 E(Corr)= -14.915322920
NORM(A)= 0.10154497D+01 NORM(A)= 0.10166337D+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 7.4000135D-02 conv= 1.00D-05. Norm of the A-vectors is 9.6010320D-02 conv= 1.00D-05.
RLE energy= -0.0206644413 RLE energy= -0.0452530028
DE(Corr)= -0.25661377E-01 E(CORR)= -14.897245554 Delta=-5.38D-03 DE(Corr)= -0.52567727E-01 E(CORR)= -14.924151904 Delta=-8.83D-03
NORM(A)= 0.10161338D+01 NORM(A)= 0.10184381D+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 7.1765922D-02 conv= 1.00D-05. Norm of the A-vectors is 8.7114136D-02 conv= 1.00D-05.
RLE energy= -0.0231878434 RLE energy= -0.0473288485
DE(Corr)= -0.25850233E-01 E(CORR)= -14.897434410 Delta=-1.89D-04 DE(Corr)= -0.53140967E-01 E(CORR)= -14.924725144 Delta=-5.73D-04
NORM(A)= 0.10217223D+01 NORM(A)= 0.10219609D+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 5.6038271D-02 conv= 1.00D-05. Norm of the A-vectors is 7.4512243D-02 conv= 1.00D-05.
RLE energy= 0.0111493729 RLE energy= -1.1279667221
DE(Corr)= -0.27154883E-01 E(CORR)= -14.898739060 Delta=-1.30D-03 DE(Corr)= -0.54026071E-01 E(CORR)= -14.925610249 Delta=-8.85D-04
NORM(A)= 0.10584579D+01 NORM(A)= 0.13448906D+02
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 2.4224470D-01 conv= 1.00D-05. Norm of the A-vectors is 3.0053860D+01 conv= 1.00D-05.
RLE energy= -0.0244204868 RLE energy= -0.0337672041
DE(Corr)= -0.65273820E-02 E(CORR)= -14.878111559 Delta= 2.06D-02 DE(Corr)= 1.7417219 E(CORR)= -13.129862270 Delta= 1.80D+00
NORM(A)= 0.10253130D+01 NORM(A)= 0.10086535D+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 4.7750403D-02 conv= 1.00D-05. Norm of the A-vectors is 1.5446217D-01 conv= 1.00D-05.
RLE energy= -0.0326320391 RLE energy= -0.0549846976
DE(Corr)= -0.27863860E-01 E(CORR)= -14.899448037 Delta=-2.13D-02 DE(Corr)= -0.48412787E-01 E(CORR)= -14.919996964 Delta=-1.79D+00
NORM(A)= 0.10555031D+01 NORM(A)= 0.10352605D+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 7.9380416D-03 conv= 1.00D-05. Norm of the A-vectors is 2.9799526D-02 conv= 1.00D-05.
RLE energy= -0.0315441708 RLE energy= -0.0552389587
DE(Corr)= -0.32103358E-01 E(CORR)= -14.903687535 Delta=-4.24D-03 DE(Corr)= -0.57082374E-01 E(CORR)= -14.928666551 Delta=-8.67D-03
NORM(A)= 0.10504141D+01 NORM(A)= 0.10361667D+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 4.8894627D-04 conv= 1.00D-05. Norm of the A-vectors is 2.7923228D-02 conv= 1.00D-05.
RLE energy= -0.0316037335 RLE energy= -0.0558263479
DE(Corr)= -0.31561198E-01 E(CORR)= -14.903145376 Delta= 5.42D-04 DE(Corr)= -0.57210912E-01 E(CORR)= -14.928795090 Delta=-1.29D-04
NORM(A)= 0.10506980D+01 NORM(A)= 0.10382370D+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 2.2323330D-04 conv= 1.00D-05. Norm of the A-vectors is 2.3741075D-02 conv= 1.00D-05.
RLE energy= -0.0316087203 RLE energy= -0.0580542052
DE(Corr)= -0.31595469E-01 E(CORR)= -14.903179646 Delta=-3.43D-05 DE(Corr)= -0.57497786E-01 E(CORR)= -14.929081964 Delta=-2.87D-04
NORM(A)= 0.10507140D+01 NORM(A)= 0.10468432D+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 1.7943010D-04 conv= 1.00D-05. Norm of the A-vectors is 7.5474443D-03 conv= 1.00D-05.
RLE energy= -0.0315873296 RLE energy= -0.0590530810
DE(Corr)= -0.31598432E-01 E(CORR)= -14.903182609 Delta=-2.96D-06 DE(Corr)= -0.58576515E-01 E(CORR)= -14.930160692 Delta=-1.08D-03
NORM(A)= 0.10506113D+01 NORM(A)= 0.10510643D+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 1.7986293D-05 conv= 1.00D-05. Norm of the A-vectors is 3.0841011D-04 conv= 1.00D-05.
RLE energy= -0.0315875663 RLE energy= -0.0590482692
DE(Corr)= -0.31587483E-01 E(CORR)= -14.903171661 Delta= 1.09D-05 DE(Corr)= -0.59051598E-01 E(CORR)= -14.930635775 Delta=-4.75D-04
NORM(A)= 0.10506127D+01 NORM(A)= 0.10510564D+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 5.7691179D-06 conv= 1.00D-05. Norm of the A-vectors is 1.2850810D-04 conv= 1.00D-05.
RLE energy= -0.0315877467 RLE energy= -0.0590530792
DE(Corr)= -0.31587704E-01 E(CORR)= -14.903171881 Delta=-2.21D-07 DE(Corr)= -0.59050831E-01 E(CORR)= -14.930635008 Delta= 7.67D-07
NORM(A)= 0.10506132D+01 NORM(A)= 0.10510797D+01
Iteration Nr. 13 Iteration Nr. 13
********************** **********************
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 1.7847284D-06 conv= 1.00D-05. Norm of the A-vectors is 5.0567182D-05 conv= 1.00D-05.
RLE energy= -0.0315876962 RLE energy= -0.0590536464
DE(Corr)= -0.31587731E-01 E(CORR)= -14.903171909 Delta=-2.72D-08 DE(Corr)= -0.59053224E-01 E(CORR)= -14.930637402 Delta=-2.39D-06
NORM(A)= 0.10506130D+01 NORM(A)= 0.10510827D+01
CI/CC converged in 13 iterations to DelEn=-2.72D-08 Conv= 1.00D-07 ErrA1= 1.78D-06 Conv= 1.00D-05 Iteration Nr. 14
Largest amplitude= 9.58D-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 2.2621598D-05 conv= 1.00D-05.
CCSD(T)= -0.14903171909D+02 RLE energy= -0.0590533335
DE(Corr)= -0.59053547E-01 E(CORR)= -14.930637724 Delta=-3.23D-07
NORM(A)= 0.10510807D+01
Iteration Nr. 15
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.0721284D-05 conv= 1.00D-05.
RLE energy= -0.0590531667
DE(Corr)= -0.59053352E-01 E(CORR)= -14.930637529 Delta= 1.96D-07
NORM(A)= 0.10510790D+01
Iteration Nr. 16
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 4.9603754D-06 conv= 1.00D-05.
RLE energy= -0.0590531815
DE(Corr)= -0.59053193E-01 E(CORR)= -14.930637370 Delta= 1.59D-07
NORM(A)= 0.10510790D+01
Iteration Nr. 17
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 9 NAA= 3 NBB= 3.
Norm of the A-vectors is 1.4676977D-06 conv= 1.00D-05.
RLE energy= -0.0590532276
DE(Corr)= -0.59053205E-01 E(CORR)= -14.930637383 Delta=-1.29D-08
NORM(A)= 0.10510792D+01
CI/CC converged in 17 iterations to DelEn=-1.29D-08 Conv= 1.00D-07 ErrA1= 1.47D-06 Conv= 1.00D-05
Largest amplitude= 9.42D-02
Time for triples= 19.80 seconds.
T4(CCSD)= -0.31166592D-03
T5(CCSD)= 0.31697619D-06
CCSD(T)= -0.14930948732D+02
Discarding MO integrals. Discarding MO integrals.
Leave Link 913 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 2.0 Leave Link 913 at Wed Mar 27 19:37:53 2019, MaxMem= 33554432 cpu: 22.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) (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.
@ -2815,19 +2839,25 @@
--------------------------------------------------------------------------------- ---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants. No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 601 at Wed Mar 27 19:37:53 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Li2\LOOS\27-Mar-2019\0\\# 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Li2\LOOS\27-Mar-2019\0\\
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\Li,1,2.72127987\\Vers #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,1
ion=ES64L-G09RevD.01\State=1-SGG\HF=-14.8715842\MP2=-14.8925749\MP3=-1 \Li\Li,1,2.72127987\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-14.87158
4.8981321\PUHF=-14.8715842\PMP2-0=-14.8925749\MP4SDQ=-14.9007477\CCSD= 42\MP2=-14.9161436\MP3=-14.9251771\PUHF=-14.8715842\PMP2-0=-14.9161436
-14.9031719\CCSD(T)=-14.9031719\RMSD=6.812e-09\PG=D*H [C*(Li1.Li1)]\\@ \MP4SDQ=-14.9282873\CCSD=-14.9306374\CCSD(T)=-14.9309487\RMSD=6.812e-0
9\PG=D*H [C*(Li1.Li1)]\\@
FOR THE NATURE OF THE CHEMICAL BOND ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER
IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY,
WHETHER THEY WILL SUFFER OF MAKE MERRY,
LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT.
MOST MEN AND WOMEN ARE FORCED TO PERFORM
PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS.
THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST.
-- BRYCE CRAWFORD, JR., 1953 -- OSCAR WILDE
Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. Job cpu time: 0 days 0 hours 0 minutes 24.8 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1 File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 03:51:47 2019. Normal termination of Gaussian 09 at Wed Mar 27 19:37:53 2019.

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

@ -2,8 +2,8 @@
Input=LiF.inp Input=LiF.inp
Output=LiF.out Output=LiF.out
Initial command: Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-192880.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42498/Gau-70734.inp" -scrdir="/mnt/beegfs/tmpdir/42498/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192881. Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 70735.
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 +76,24 @@
****************************************** ******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019 1-Apr-2019
****************************************** ******************************************
------------------------------------- %mem=100GB
#p ROCCSD(T) cc-pVTZ pop=full gfprint %nproc=24
------------------------------------- Will use up to 24 processors via shared memory.
--------------------------------------------------
#p ROCCSD(T,Window=(2,0)) cc-pVTZ pop=full gfprint
--------------------------------------------------
1/38=1/1; 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=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 3/5=16,6=1,11=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=91,37=2/1,4;
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 Wed Mar 27 03:51:47 2019, MaxMem= 0 cpu: 0.0 Leave Link 1 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 2.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
-- --
G2 G2
@ -116,7 +119,7 @@
NQMom= -4.0100000 0.0000000 NQMom= -4.0100000 0.0000000
NMagM= 3.2564240 2.6288670 NMagM= 3.2564240 2.6288670
AtZNuc= 3.0000000 9.0000000 AtZNuc= 3.0000000 9.0000000
Leave Link 101 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 101 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation: Input orientation:
--------------------------------------------------------------------- ---------------------------------------------------------------------
@ -141,7 +144,7 @@
2 9 0 0.000000 0.000000 0.390899 2 9 0 0.000000 0.000000 0.390899
--------------------------------------------------------------------- ---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578 Rotational constants (GHZ): 0.0000000 40.3436578 40.3436578
Leave Link 202 at Wed Mar 27 03:51:47 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 202 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F) Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -233,17 +236,17 @@
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 Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 301 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) (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= 60 RedAO= T EigKep= 2.25D-02 NBF= 26 6 14 14 NBasis= 60 RedAO= T EigKep= 2.25D-02 NBF= 26 6 14 14
NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 26 6 14 14
Leave Link 302 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 302 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 4.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1. DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 303 at Mon Apr 1 16:56:00 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 ExpMin= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -266,14 +269,14 @@
(DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI) (DLTA) (PHI) (PHI) (SG) (DLTA) (DLTA) (SG) (PI)
(PI) (SG) (PI) (SG)
The electronic state of the initial guess is 1-SG. The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Mar 27 03:51:48 2019, MaxMem= 33554432 cpu: 0.2 Leave Link 401 at Mon Apr 1 16:56:01 2019, MaxMem= 13421772800 cpu: 4.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) (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.
Integral symmetry usage will be decided dynamically. Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3681531. Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=3682791.
IVT= 34246 IEndB= 34246 NGot= 33554432 MDV= 32648561 IVT= 35506 IEndB= 35506 NGot= 13421772800 MDV= 13420865669
LenX= 32648561 LenY= 32643220 LenX= 13420865669 LenY= 13420860328
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06. Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06. Requested convergence on energy=1.00D-06.
@ -323,9 +326,9 @@
RMSDP=1.32D-04 MaxDP=1.69D-03 DE=-4.03D-02 OVMax= 4.48D-03 RMSDP=1.32D-04 MaxDP=1.69D-03 DE=-4.03D-02 OVMax= 4.48D-03
Cycle 4 Pass 1 IDiag 1: Cycle 4 Pass 1 IDiag 1:
E= -106.980117304269 Delta-E= -0.000245077942 Rises=F Damp=F E= -106.980117304268 Delta-E= -0.000245077942 Rises=F Damp=F
DIIS: error= 2.72D-04 at cycle 4 NSaved= 4. DIIS: error= 2.72D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -106.980117304269 IErMin= 4 ErrMin= 2.72D-04 NSaved= 4 IEnMin= 4 EnMin= -106.980117304268 IErMin= 4 ErrMin= 2.72D-04
ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 4.39D-04 ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 4.39D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03
Coeff-Com: 0.147D-01-0.217D-01-0.190D+00 0.120D+01 Coeff-Com: 0.147D-01-0.217D-01-0.190D+00 0.120D+01
@ -357,7 +360,7 @@
RMSDP=2.35D-06 MaxDP=3.13D-05 DE=-1.65D-07 OVMax= 1.10D-04 RMSDP=2.35D-06 MaxDP=3.13D-05 DE=-1.65D-07 OVMax= 1.10D-04
Cycle 7 Pass 1 IDiag 1: Cycle 7 Pass 1 IDiag 1:
E= -106.980120380310 Delta-E= -0.000000014609 Rises=F Damp=F E= -106.980120380310 Delta-E= -0.000000014610 Rises=F Damp=F
DIIS: error= 1.35D-06 at cycle 7 NSaved= 7. DIIS: error= 1.35D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -106.980120380310 IErMin= 7 ErrMin= 1.35D-06 NSaved= 7 IEnMin= 7 EnMin= -106.980120380310 IErMin= 7 ErrMin= 1.35D-06
ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-11 BMatP= 4.80D-09 ErrMax= 1.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.88D-11 BMatP= 4.80D-09
@ -393,7 +396,7 @@
Coeff: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02 Coeff: 0.393D-06-0.453D-06-0.145D-04 0.818D-04 0.109D-04-0.150D-02
Coeff: 0.206D-01-0.207D+00 0.119D+01 Coeff: 0.206D-01-0.207D+00 0.119D+01
Gap= 0.470 Goal= None Shift= 0.000 Gap= 0.470 Goal= None Shift= 0.000
RMSDP=2.00D-09 MaxDP=3.44D-08 DE=-5.97D-13 OVMax= 4.32D-08 RMSDP=2.00D-09 MaxDP=3.44D-08 DE=-6.25D-13 OVMax= 4.32D-08
SCF Done: E(ROHF) = -106.980120380 A.U. after 9 cycles SCF Done: E(ROHF) = -106.980120380 A.U. after 9 cycles
NFock= 9 Conv=0.20D-08 -V/T= 2.0003 NFock= 9 Conv=0.20D-08 -V/T= 2.0003
@ -402,7 +405,7 @@
KE= 1.069452044646D+02 PE=-2.764387120704D+02 EE= 5.337561261471D+01 KE= 1.069452044646D+02 PE=-2.764387120704D+02 EE= 5.337561261471D+01
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 Wed Mar 27 03:51:49 2019, MaxMem= 33554432 cpu: 0.4 Leave Link 502 at Mon Apr 1 16:56:01 2019, MaxMem= 13421772800 cpu: 12.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) (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
@ -414,59 +417,52 @@
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= 2.05D-02 ExpMax= 1.95D+04 ExpMxC= 6.65D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Range of M.O.s used for correlation: 2 60
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 NBasis= 60 NAE= 6 NBE= 6 NFC= 1 NFV= 0
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 NROrb= 59 NOA= 5 NOB= 5 NVA= 54 NVB= 54
Largest valence mixing into a core orbital is 8.21D-04 Singles contribution to E2= -0.1580040271D-15
Largest core mixing into a valence orbital is 2.47D-04 Leave Link 801 at Mon Apr 1 16:56:02 2019, MaxMem= 13421772800 cpu: 7.3
Largest valence mixing into a core orbital is 8.21D-04
Largest core mixing into a valence orbital is 2.47D-04
Range of M.O.s used for correlation: 3 60
NBasis= 60 NAE= 6 NBE= 6 NFC= 2 NFV= 0
NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54
Singles contribution to E2= -0.1572752794D-15
Leave Link 801 at Wed Mar 27 03:51:49 2019, MaxMem= 33554432 cpu: 0.4
(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= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation. Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33261317 ModeAB= 2 MOrb= 5 LenV= 13421478691
LASXX= 93557 LTotXX= 93557 LenRXX= 93557 LASXX= 122814 LTotXX= 122814 LenRXX= 122814
LTotAB= 100125 MaxLAS= 576520 LenRXY= 576520 LTotAB= 131930 MaxLAS= 733075 LenRXY= 733075
NonZer= 615496 LenScr= 1441792 LnRSAI= 0 NonZer= 782635 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2111869 LnScr1= 0 LExtra= 0 Total= 2428753
MaxDsk= -1 SrtSym= F ITran= 4 MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1 DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 4. JobTyp=1 Pass 1: I= 1 to 5.
(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= 4 LenV= 33261317 ModeAB= 2 MOrb= 5 LenV= 13421478691
LASXX= 93557 LTotXX= 93557 LenRXX= 576520 LASXX= 122814 LTotXX= 122814 LenRXX= 733075
LTotAB= 86707 MaxLAS= 576520 LenRXY= 86707 LTotAB= 110105 MaxLAS= 733075 LenRXY= 110105
NonZer= 615496 LenScr= 1441792 LnRSAI= 0 NonZer= 782635 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2105019 LnScr1= 0 LExtra= 0 Total= 2416044
MaxDsk= -1 SrtSym= F ITran= 4 MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1 DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 4. JobTyp=2 Pass 1: I= 1 to 5.
(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 = 0.7800621784D-02 E2= -0.3692082973D-01 alpha-alpha T2 = 0.7842494732D-02 E2= -0.3715377240D-01
alpha-beta T2 = 0.4026569363D-01 E2= -0.2049122814D+00 alpha-beta T2 = 0.4159138887D-01 E2= -0.2170787287D+00
beta-beta T2 = 0.7800621784D-02 E2= -0.3692082973D-01 beta-beta T2 = 0.7842494732D-02 E2= -0.3715377240D-01
ANorm= 0.1027553861D+01 ANorm= 0.1028239456D+01
E2 = -0.2787539409D+00 EUMP2 = -0.10725887432132D+03 E2 = -0.2913862735D+00 EUMP2 = -0.10727150665394D+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)= -0.10698012038D+03 E(PMP2)= -0.10725887432D+03 E(PUHF)= -0.10698012038D+03 E(PMP2)= -0.10727150665D+03
Leave Link 804 at Wed Mar 27 03:51:51 2019, MaxMem= 33554432 cpu: 1.3 Leave Link 804 at Mon Apr 1 16:56:03 2019, MaxMem= 13421772800 cpu: 19.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432. CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 NFV= 0. Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0 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.
@ -481,131 +477,131 @@
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= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
MP4(R+Q)= -0.44042051D-02 MP4(R+Q)= -0.25118611D-02
Maximum subspace dimension= 5 Maximum subspace dimension= 5
Norm of the A-vectors is 2.2939001D-02 conv= 1.00D-05. Norm of the A-vectors is 2.4112446D-02 conv= 1.00D-05.
RLE energy= -0.2763253238 RLE energy= -0.2888948063
E3= 0.68541672D-02 EROMP3= -0.10725202015D+03 E3= 0.50248151D-02 EROMP3= -0.10726648184D+03
E4(SDQ)= -0.54269262D-02 ROMP4(SDQ)= -0.10725744708D+03 E4(SDQ)= -0.57463795D-02 ROMP4(SDQ)= -0.10727222822D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.27630398 E(Corr)= -107.25642436 DE(Corr)= -0.28887332 E(Corr)= -107.26899370
NORM(A)= 0.10269288D+01 NORM(A)= 0.10276013D+01
Iteration Nr. 2 Iteration Nr. 2
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.8375755D-01 conv= 1.00D-05. Norm of the A-vectors is 1.9823973D-01 conv= 1.00D-05.
RLE energy= -0.2750023950 RLE energy= -0.2878463827
DE(Corr)= -0.26926148 E(CORR)= -107.24938186 Delta= 7.04D-03 DE(Corr)= -0.28365632 E(CORR)= -107.26377670 Delta= 5.22D-03
NORM(A)= 0.10263704D+01 NORM(A)= 0.10270461D+01
Iteration Nr. 3 Iteration Nr. 3
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.4197066D-01 conv= 1.00D-05. Norm of the A-vectors is 1.5120468D-01 conv= 1.00D-05.
RLE energy= -0.2757870813 RLE energy= -0.2893068582
DE(Corr)= -0.27049342 E(CORR)= -107.25061380 Delta=-1.23D-03 DE(Corr)= -0.28505880 E(CORR)= -107.26517918 Delta=-1.40D-03
NORM(A)= 0.10267193D+01 NORM(A)= 0.10275137D+01
Iteration Nr. 4 Iteration Nr. 4
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.1318484D-01 conv= 1.00D-05. Norm of the A-vectors is 1.2034260D-01 conv= 1.00D-05.
RLE energy= -0.2750422323 RLE energy= -0.2911737637
DE(Corr)= -0.27168178 E(CORR)= -107.25180216 Delta=-1.19D-03 DE(Corr)= -0.28631673 E(CORR)= -107.26643711 Delta=-1.26D-03
NORM(A)= 0.10317072D+01 NORM(A)= 0.10316731D+01
Iteration Nr. 5 Iteration Nr. 5
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.3923972D-01 conv= 1.00D-05. Norm of the A-vectors is 1.0976628D-01 conv= 1.00D-05.
RLE energy= -0.2759067160 RLE energy= -0.2906003406
DE(Corr)= -0.28038438 E(CORR)= -107.26050476 Delta=-8.70D-03 DE(Corr)= -0.29414441 E(CORR)= -107.27426479 Delta=-7.83D-03
NORM(A)= 0.10283311D+01 NORM(A)= 0.10292300D+01
Iteration Nr. 6 Iteration Nr. 6
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.1186993D-02 conv= 1.00D-05. Norm of the A-vectors is 1.4052264D-02 conv= 1.00D-05.
RLE energy= -0.2757709636 RLE energy= -0.2906081813
DE(Corr)= -0.27541920 E(CORR)= -107.25553958 Delta= 4.97D-03 DE(Corr)= -0.29014394 E(CORR)= -107.27026432 Delta= 4.00D-03
NORM(A)= 0.10285490D+01 NORM(A)= 0.10295383D+01
Iteration Nr. 7 Iteration Nr. 7
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.5073867D-03 conv= 1.00D-05. Norm of the A-vectors is 1.6704947D-03 conv= 1.00D-05.
RLE energy= -0.2757510579 RLE energy= -0.2905953520
DE(Corr)= -0.27575064 E(CORR)= -107.25587102 Delta=-3.31D-04 DE(Corr)= -0.29059682 E(CORR)= -107.27071720 Delta=-4.53D-04
NORM(A)= 0.10285709D+01 NORM(A)= 0.10295614D+01
Iteration Nr. 8 Iteration Nr. 8
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 6.6453712D-04 conv= 1.00D-05. Norm of the A-vectors is 6.6787329D-04 conv= 1.00D-05.
RLE energy= -0.2757546213 RLE energy= -0.2905990332
DE(Corr)= -0.27575824 E(CORR)= -107.25587862 Delta=-7.60D-06 DE(Corr)= -0.29060206 E(CORR)= -107.27072245 Delta=-5.25D-06
NORM(A)= 0.10285768D+01 NORM(A)= 0.10295673D+01
Iteration Nr. 9 Iteration Nr. 9
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.7266959D-04 conv= 1.00D-05. Norm of the A-vectors is 2.8693837D-04 conv= 1.00D-05.
RLE energy= -0.2757545398 RLE energy= -0.2905986192
DE(Corr)= -0.27575402 E(CORR)= -107.25587440 Delta= 4.22D-06 DE(Corr)= -0.29059766 E(CORR)= -107.27071805 Delta= 4.40D-06
NORM(A)= 0.10285804D+01 NORM(A)= 0.10295705D+01
Iteration Nr. 10 Iteration Nr. 10
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.3764984D-04 conv= 1.00D-05. Norm of the A-vectors is 1.6361119D-04 conv= 1.00D-05.
RLE energy= -0.2757540610 RLE energy= -0.2905980530
DE(Corr)= -0.27575503 E(CORR)= -107.25587541 Delta=-1.01D-06 DE(Corr)= -0.29059921 E(CORR)= -107.27071959 Delta=-1.54D-06
NORM(A)= 0.10285796D+01 NORM(A)= 0.10295697D+01
Iteration Nr. 11 Iteration Nr. 11
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.2217237D-05 conv= 1.00D-05. Norm of the A-vectors is 4.1320046D-05 conv= 1.00D-05.
RLE energy= -0.2757545392 RLE energy= -0.2905986131
DE(Corr)= -0.27575462 E(CORR)= -107.25587500 Delta= 4.17D-07 DE(Corr)= -0.29059858 E(CORR)= -107.27071896 Delta= 6.30D-07
NORM(A)= 0.10285790D+01 NORM(A)= 0.10295691D+01
Iteration Nr. 12 Iteration Nr. 12
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 2.2007396D-05 conv= 1.00D-05. Norm of the A-vectors is 2.4128895D-05 conv= 1.00D-05.
RLE energy= -0.2757543422 RLE energy= -0.2905983166
DE(Corr)= -0.27575436 E(CORR)= -107.25587474 Delta= 2.56D-07 DE(Corr)= -0.29059834 E(CORR)= -107.27071872 Delta= 2.41D-07
NORM(A)= 0.10285789D+01 NORM(A)= 0.10295691D+01
Iteration Nr. 13 Iteration Nr. 13
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 1.1792824D-05 conv= 1.00D-05. Norm of the A-vectors is 1.3253235D-05 conv= 1.00D-05.
RLE energy= -0.2757544011 RLE energy= -0.2905983838
DE(Corr)= -0.27575446 E(CORR)= -107.25587484 Delta=-9.76D-08 DE(Corr)= -0.29059845 E(CORR)= -107.27071883 Delta=-1.17D-07
NORM(A)= 0.10285789D+01 NORM(A)= 0.10295690D+01
Iteration Nr. 14 Iteration Nr. 14
********************** **********************
DD1Dir will call FoFMem 1 times, MxPair= 44 DD1Dir will call FoFMem 1 times, MxPair= 70
NAB= 16 NAA= 6 NBB= 6. NAB= 25 NAA= 10 NBB= 10.
Norm of the A-vectors is 4.8319637D-06 conv= 1.00D-05. Norm of the A-vectors is 5.3759421D-06 conv= 1.00D-05.
RLE energy= -0.2757544311 RLE energy= -0.2905984105
DE(Corr)= -0.27575442 E(CORR)= -107.25587480 Delta= 3.98D-08 DE(Corr)= -0.29059840 E(CORR)= -107.27071878 Delta= 5.40D-08
NORM(A)= 0.10285789D+01 NORM(A)= 0.10295690D+01
CI/CC converged in 14 iterations to DelEn= 3.98D-08 Conv= 1.00D-07 ErrA1= 4.83D-06 Conv= 1.00D-05 CI/CC converged in 14 iterations to DelEn= 5.40D-08 Conv= 1.00D-07 ErrA1= 5.38D-06 Conv= 1.00D-05
Largest amplitude= 2.95D-02 Largest amplitude= 2.95D-02
Time for triples= 58.16 seconds. Time for triples= 2968.80 seconds.
T4(CCSD)= -0.84213139D-02 T4(CCSD)= -0.85208802D-02
T5(CCSD)= 0.76114912D-03 T5(CCSD)= 0.77243933D-03
CCSD(T)= -0.10726353496D+03 CCSD(T)= -0.10727846722D+03
Discarding MO integrals. Discarding MO integrals.
Leave Link 913 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 63.3 Leave Link 913 at Mon Apr 1 16:58:27 2019, MaxMem= 13421772800 cpu: 3339.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) (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.
@ -709,28 +705,28 @@
2 2S 0.00000 0.06351 0.00000 0.00000 0.04516 2 2S 0.00000 0.06351 0.00000 0.00000 0.04516
3 3S 0.00000 -0.16110 0.00000 0.00000 0.01069 3 3S 0.00000 -0.16110 0.00000 0.00000 0.01069
4 4S 0.00000 0.95755 0.00000 0.00000 0.42035 4 4S 0.00000 0.95755 0.00000 0.00000 0.42035
5 5PX 0.00000 0.00000 0.07382 0.00000 0.00000 5 5PX 0.00000 0.00000 0.00000 0.07382 0.00000
6 5PY 0.06291 0.00000 0.00000 0.07382 0.00000 6 5PY 0.06291 0.00000 0.07382 0.00000 0.00000
7 5PZ 0.00000 -0.10481 0.00000 0.00000 0.00707 7 5PZ 0.00000 -0.10481 0.00000 0.00000 0.00707
8 6PX 0.00000 0.00000 -0.21379 0.00000 0.00000 8 6PX 0.00000 0.00000 0.00000 -0.21379 0.00000
9 6PY 0.05245 0.00000 0.00000 -0.21379 0.00000 9 6PY 0.05245 0.00000 -0.21379 0.00000 0.00000
10 6PZ 0.00000 -0.16259 0.00000 0.00000 -0.66305 10 6PZ 0.00000 -0.16259 0.00000 0.00000 -0.66305
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Eigenvalues -- 0.77165 0.92614 0.92614 0.93537 1.32015 Eigenvalues -- 0.77165 0.92614 0.92614 0.93537 1.32015
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XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.137774610674D+00 E-N=-2.764387120150D+02 KE= 1.069452044646D+02 N-N= 9.137774610674D+00 E-N=-2.764387120150D+02 KE= 1.069452044646D+02
Symmetry A1 KE= 9.545210827914D+01 Symmetry A1 KE= 9.545210827914D+01
Symmetry A2 KE= 2.657088157927D-52 Symmetry A2 KE= 5.227911633068D-52
Symmetry B1 KE= 5.746548092711D+00 Symmetry B1 KE= 5.746548092711D+00
Symmetry B2 KE= 5.746548092711D+00 Symmetry B2 KE= 5.746548092711D+00
Orbital energies and kinetic energies (alpha): Orbital energies and kinetic energies (alpha):
@ -2806,20 +2802,18 @@
--------------------------------------------------------------------------------- ---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants. No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 601 at Mon Apr 1 16:58:28 2019, MaxMem= 13421772800 cpu: 5.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\F1Li1\LOOS\27-Mar-2019\0\ 1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-RW\CC-pVTZ\F1Li1\LOOS\01-Apr-2019\0\
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1.56359565\\Ver \#p ROCCSD(T,Window=(2,0)) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\F,1,1.
sion=ES64L-G09RevD.01\State=1-SG\HF=-106.9801204\MP2=-107.2588743\MP3= 56359565\\Version=ES64L-G09RevD.01\State=1-SG\HF=-106.9801204\MP2=-107
-107.2520202\PUHF=-106.9801204\PMP2-0=-107.2588743\MP4SDQ=-107.2574471 .2715067\MP3=-107.2664818\PUHF=-106.9801204\PMP2-0=-107.2715067\MP4SDQ
\CCSD=-107.2558748\CCSD(T)=-107.263535\RMSD=1.995e-09\PG=C*V [C*(Li1F1 =-107.2722282\CCSD=-107.2707188\CCSD(T)=-107.2784672\RMSD=1.995e-09\PG
)]\\@ =C*V [C*(Li1F1)]\\@
ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH
THE MINUTES ARE KEPT AND THE HOURS ARE LOST.
-- AGNES ALLEN'S LAW FROM Job cpu time: 0 days 0 hours 56 minutes 42.4 seconds.
PAUL DICKSON'S "THE OFFICIAL RULES" File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 2 Scr= 1
Job cpu time: 0 days 0 hours 1 minutes 6.3 seconds. Normal termination of Gaussian 09 at Mon Apr 1 16:58:28 2019.
File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 03:57:04 2019.

263
G09/Mixed_core/Molecules/vtz/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/41552/Gau-192893.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-667.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 192894. Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 668.
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.
@ -78,19 +78,19 @@
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019 27-Mar-2019
****************************************** ******************************************
------------------------------------- -------------------------------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
------------------------------------- -------------------------------------------------------------
1/38=1/1; 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=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 3/5=16,6=1,11=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 Wed Mar 27 03:57:04 2019, MaxMem= 0 cpu: 0.0 Leave Link 1 at Wed Mar 27 19:42:25 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) (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 Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 101 at Wed Mar 27 19:42:25 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) (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 Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 202 at Wed Mar 27 19:42:25 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F) Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -214,17 +214,17 @@
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 Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 301 at Wed Mar 27 19:42:25 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) (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= 44 RedAO= T EigKep= 1.44D-02 NBF= 20 4 10 10 NBasis= 44 RedAO= T EigKep= 1.44D-02 NBF= 20 4 10 10
NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10 NBsUse= 44 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 10 10
Leave Link 302 at Wed Mar 27 03:57:04 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 302 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1. DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 303 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 ExpMin= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -245,7 +245,7 @@
(SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (DLTA) (DLTA)
(PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG)
The electronic state of the initial guess is 1-SG. The electronic state of the initial guess is 1-SG.
Leave Link 401 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 401 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) (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.
@ -381,7 +381,7 @@
KE= 7.978835590735D+00 PE=-2.042159957044D+01 EE= 3.472838177985D+00 KE= 7.978835590735D+00 PE=-2.042159957044D+01 EE= 3.472838177985D+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 Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.2 Leave Link 502 at Wed Mar 27 19:42:26 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe) (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
@ -393,59 +393,51 @@
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= 2.05D-02 ExpMax= 5.99D+03 ExpMxC= 5.92D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Range of M.O.s used for correlation: 1 44
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 NBasis= 44 NAE= 2 NBE= 2 NFC= 0 NFV= 0
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 NROrb= 44 NOA= 2 NOB= 2 NVA= 42 NVB= 42
Largest valence mixing into a core orbital is 5.61D-04 Singles contribution to E2= -0.7319218208D-16
Largest core mixing into a valence orbital is 9.52D-05 Leave Link 801 at Wed Mar 27 19:42:27 2019, MaxMem= 33554432 cpu: 0.2
Largest valence mixing into a core orbital is 5.61D-04
Largest core mixing into a valence orbital is 9.52D-05
Range of M.O.s used for correlation: 2 44
NBasis= 44 NAE= 2 NBE= 2 NFC= 1 NFV= 0
NROrb= 43 NOA= 1 NOB= 1 NVA= 42 NVB= 42
Singles contribution to E2= -0.6934465197D-16
Leave Link 801 at Wed Mar 27 03:57:05 2019, MaxMem= 33554432 cpu: 0.2
(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= 33296320 ModeAB= 2 MOrb= 2 LenV= 33295610
LASXX= 10110 LTotXX= 10110 LenRXX= 10110 LASXX= 21586 LTotXX= 21586 LenRXX= 21586
LTotAB= 11194 MaxLAS= 54825 LenRXY= 54825 LTotAB= 23910 MaxLAS= 112200 LenRXY= 112200
NonZer= 59340 LenScr= 720896 LnRSAI= 0 NonZer= 121440 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 785831 LnScr1= 0 LExtra= 0 Total= 854682
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= 33296320 ModeAB= 2 MOrb= 2 LenV= 33295610
LASXX= 10110 LTotXX= 10110 LenRXX= 10110 LASXX= 21586 LTotXX= 21586 LenRXX= 112200
LTotAB= 10617 MaxLAS= 54825 LenRXY= 54825 LTotAB= 21525 MaxLAS= 112200 LenRXY= 21525
NonZer= 59340 LenScr= 720896 LnRSAI= 0 NonZer= 121440 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 785831 LnScr1= 0 LExtra= 0 Total= 854621
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 = 0.3312733631D-04 E2= -0.1466488609D-03
alpha-beta T2 = 0.1474976598D-01 E2= -0.2719101835D-01 alpha-beta T2 = 0.1608019762D-01 E2= -0.3905365969D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 beta-beta T2 = 0.3312733631D-04 E2= -0.1466488609D-03
ANorm= 0.1007347887D+01 ANorm= 0.1008040898D+01
E2 = -0.2719101835D-01 EUMP2 = -0.80138387756259D+01 E2 = -0.3934695741D-01 EUMP2 = -0.80259947146864D+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)= -0.79866477573D+01 E(PMP2)= -0.80138387756D+01 E(PUHF)= -0.79866477573D+01 E(PMP2)= -0.80259947147D+01
Leave Link 804 at Wed Mar 27 03:57:06 2019, MaxMem= 33554432 cpu: 0.5 Leave Link 804 at Wed Mar 27 19:42:27 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) (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.
@ -460,107 +452,107 @@
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)= 0.62889231D-02 MP4(R+Q)= 0.81297682D-02
Maximum subspace dimension= 5 Maximum subspace dimension= 5
Norm of the A-vectors is 2.5760131D-03 conv= 1.00D-05. Norm of the A-vectors is 2.9988574D-03 conv= 1.00D-05.
RLE energy= -0.0267957868 RLE energy= -0.0389104022
E3= -0.58878619D-02 EROMP3= -0.80197266376D+01 E3= -0.76883151D-02 EROMP3= -0.80336830298D+01
E4(SDQ)= -0.17973101D-02 ROMP4(SDQ)= -0.80215239477D+01 E4(SDQ)= -0.20747966D-02 ROMP4(SDQ)= -0.80357578264D+01
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.26789957E-01 E(Corr)= -8.0134377145 DE(Corr)= -0.38905504E-01 E(Corr)= -8.0255532616
NORM(A)= 0.10070724D+01 NORM(A)= 0.10077490D+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 3.7968317D-02 conv= 1.00D-05. Norm of the A-vectors is 4.7543907D-02 conv= 1.00D-05.
RLE energy= -0.0272653882 RLE energy= -0.0397624104
DE(Corr)= -0.32580926E-01 E(CORR)= -8.0192286834 Delta=-5.79D-03 DE(Corr)= -0.46489630E-01 E(CORR)= -8.0331373877 Delta=-7.58D-03
NORM(A)= 0.10073840D+01 NORM(A)= 0.10082012D+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 3.6007656D-02 conv= 1.00D-05. Norm of the A-vectors is 4.3938627D-02 conv= 1.00D-05.
RLE energy= -0.0297145387 RLE energy= -0.0420776463
DE(Corr)= -0.32741570E-01 E(CORR)= -8.0193893277 Delta=-1.61D-04 DE(Corr)= -0.46745634E-01 E(CORR)= -8.0333933911 Delta=-2.56D-04
NORM(A)= 0.10092049D+01 NORM(A)= 0.10096251D+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 2.5830780D-02 conv= 1.00D-05. Norm of the A-vectors is 3.4172815D-02 conv= 1.00D-05.
RLE energy= -0.0336425947 RLE energy= -0.0505274172
DE(Corr)= -0.33585477E-01 E(CORR)= -8.0202332346 Delta=-8.44D-04 DE(Corr)= -0.47465471E-01 E(CORR)= -8.0341132285 Delta=-7.20D-04
NORM(A)= 0.10128205D+01 NORM(A)= 0.10163354D+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 9.0292631D-03 conv= 1.00D-05. Norm of the A-vectors is 3.3329873D-03 conv= 1.00D-05.
RLE energy= -0.0324740510 RLE energy= -0.0495812665
DE(Corr)= -0.34962053E-01 E(CORR)= -8.0216098104 Delta=-1.38D-03 DE(Corr)= -0.50101871E-01 E(CORR)= -8.0367496282 Delta=-2.64D-03
NORM(A)= 0.10117629D+01 NORM(A)= 0.10156144D+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 1.3834211D-02 conv= 1.00D-05. Norm of the A-vectors is 1.8536392D-03 conv= 1.00D-05.
RLE energy= -0.0356966058 RLE energy= -0.0499211070
DE(Corr)= -0.34565598E-01 E(CORR)= -8.0212133554 Delta= 3.96D-04 DE(Corr)= -0.49818165E-01 E(CORR)= -8.0364659222 Delta= 2.84D-04
NORM(A)= 0.10152172D+01 NORM(A)= 0.10159950D+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 2.8929847D-04 conv= 1.00D-05. Norm of the A-vectors is 2.6564331D-04 conv= 1.00D-05.
RLE energy= -0.0356642148 RLE energy= -0.0499343136
DE(Corr)= -0.35678326E-01 E(CORR)= -8.0223260833 Delta=-1.11D-03 DE(Corr)= -0.49926835E-01 E(CORR)= -8.0365745921 Delta=-1.09D-04
NORM(A)= 0.10151693D+01 NORM(A)= 0.10160226D+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 8.0532425D-05 conv= 1.00D-05. Norm of the A-vectors is 1.0131445D-04 conv= 1.00D-05.
RLE energy= -0.0356665858 RLE energy= -0.0499302000
DE(Corr)= -0.35666469E-01 E(CORR)= -8.0223142264 Delta= 1.19D-05 DE(Corr)= -0.49931970E-01 E(CORR)= -8.0365797277 Delta=-5.14D-06
NORM(A)= 0.10151732D+01 NORM(A)= 0.10160181D+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 3.6615961D-05 conv= 1.00D-05. Norm of the A-vectors is 3.6681853D-05 conv= 1.00D-05.
RLE energy= -0.0356678429 RLE energy= -0.0499304854
DE(Corr)= -0.35667272E-01 E(CORR)= -8.0223150290 Delta=-8.03D-07 DE(Corr)= -0.49930268E-01 E(CORR)= -8.0365780255 Delta= 1.70D-06
NORM(A)= 0.10151764D+01 NORM(A)= 0.10160183D+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 7.3176886D-06 conv= 1.00D-05. Norm of the A-vectors is 8.3921536D-06 conv= 1.00D-05.
RLE energy= -0.0356678897 RLE energy= -0.0499304050
DE(Corr)= -0.35667850E-01 E(CORR)= -8.0223156069 Delta=-5.78D-07 DE(Corr)= -0.49930463E-01 E(CORR)= -8.0365782207 Delta=-1.95D-07
NORM(A)= 0.10151767D+01 NORM(A)= 0.10160182D+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 2.3869725D-06 conv= 1.00D-05. Norm of the A-vectors is 2.7364094D-06 conv= 1.00D-05.
RLE energy= -0.0356678858 RLE energy= -0.0499304062
DE(Corr)= -0.35667901E-01 E(CORR)= -8.0223156578 Delta=-5.10D-08 DE(Corr)= -0.49930406E-01 E(CORR)= -8.0365781630 Delta= 5.76D-08
NORM(A)= 0.10151766D+01 NORM(A)= 0.10160181D+01
CI/CC converged in 11 iterations to DelEn=-5.10D-08 Conv= 1.00D-07 ErrA1= 2.39D-06 Conv= 1.00D-05 CI/CC converged in 11 iterations to DelEn= 5.76D-08 Conv= 1.00D-07 ErrA1= 2.74D-06 Conv= 1.00D-05
Largest amplitude= 4.45D-02 Largest amplitude= 4.45D-02
Time for triples= 0.00 seconds. Time for triples= 1.89 seconds.
T4(CCSD)= 0.00000000D+00 T4(CCSD)= -0.69766748D-04
T5(CCSD)= 0.00000000D+00 T5(CCSD)= 0.67987381D-06
CCSD(T)= -0.80223156578D+01 CCSD(T)= -0.80366472499D+01
Discarding MO integrals. Discarding MO integrals.
Leave Link 913 at Wed Mar 27 03:57:09 2019, MaxMem= 33554432 cpu: 0.9 Leave Link 913 at Wed Mar 27 19:42:46 2019, MaxMem= 33554432 cpu: 2.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) (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.
@ -1859,17 +1851,20 @@
--------------------------------------------------------------------------------- ---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants. No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 03:57:10 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 601 at Wed Mar 27 19:42:47 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H1Li1\LOOS\27-Mar-2019\0\ 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\H1Li1\LOOS\27-Mar-2019\0
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Li\H,1,1.61452972\\Ver \\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0
sion=ES64L-G09RevD.01\State=1-SG\HF=-7.9866478\MP2=-8.0138388\MP3=-8.0 ,1\Li\H,1,1.61452972\\Version=ES64L-G09RevD.01\State=1-SG\HF=-7.986647
197266\PUHF=-7.9866478\PMP2-0=-8.0138388\MP4SDQ=-8.0215239\CCSD=-8.022 8\MP2=-8.0259947\MP3=-8.033683\PUHF=-7.9866478\PMP2-0=-8.0259947\MP4SD
3157\CCSD(T)=-8.0223157\RMSD=5.333e-09\PG=C*V [C*(H1Li1)]\\@ Q=-8.0357578\CCSD=-8.0365782\CCSD(T)=-8.0366472\RMSD=5.333e-09\PG=C*V
[C*(H1Li1)]\\@
WHEN ALL ELSE FAILS, LOOK AT THE SCHRODINGER EQUATION. WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE,
-- RUSSELL T. PACK, APRIL 1978 BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER.
Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds.
File lengths (MBytes): RWF= 49 Int= 0 D2E= 0 Chk= 1 Scr= 1 -- LEO BURNETT (AD AGENCY HEAD)
Normal termination of Gaussian 09 at Wed Mar 27 03:57:10 2019. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 19:42:47 2019.

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

@ -2,8 +2,8 @@
Input=Na2.inp Input=Na2.inp
Output=Na2.out Output=Na2.out
Initial command: Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193065.inp" -scrdir="/mnt/beegfs/tmpdir/41552/" /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-875.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193066. Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 876.
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.
@ -78,19 +78,19 @@
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019 27-Mar-2019
****************************************** ******************************************
------------------------------------- -------------------------------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
------------------------------------- -------------------------------------------------------------
1/38=1/1; 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=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3; 3/5=16,6=1,11=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 Wed Mar 27 04:29:26 2019, MaxMem= 0 cpu: 0.0 Leave Link 1 at Wed Mar 27 20:15:45 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe) (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 Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 101 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe) (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 Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 202 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F) Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
@ -301,7 +301,7 @@
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 Wed Mar 27 04:29:26 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 301 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe) (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.
@ -309,10 +309,10 @@
One-electron integral symmetry used in STVInt One-electron integral symmetry used in STVInt
NBasis= 68 RedAO= T EigKep= 1.69D-03 NBF= 15 3 8 8 3 15 8 8 NBasis= 68 RedAO= T EigKep= 1.69D-03 NBF= 15 3 8 8 3 15 8 8
NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8
Leave Link 302 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.1 Leave Link 302 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1. DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.0 Leave Link 303 at Wed Mar 27 20:15:45 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
@ -337,7 +337,7 @@
(SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG)
(SGU) (SGG) (SGU) (SGU) (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 Wed Mar 27 04:29:27 2019, MaxMem= 33554432 cpu: 0.2 Leave Link 401 at Wed Mar 27 20:15:46 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe) (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.
@ -473,7 +473,7 @@
KE= 3.237493536632D+02 PE=-8.222639737682D+02 EE= 1.535624729354D+02 KE= 3.237493536632D+02 PE=-8.222639737682D+02 EE= 1.535624729354D+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 Wed Mar 27 04:29:28 2019, MaxMem= 33554432 cpu: 0.7 Leave Link 502 at Wed Mar 27 20:15:46 2019, MaxMem= 33554432 cpu: 0.6
(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
@ -488,62 +488,62 @@
ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 ExpMin= 1.50D-02 ExpMax= 4.23D+05 ExpMxC= 1.33D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 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 2.40D-04 Largest valence mixing into a core orbital is 2.84D-05
Largest core mixing into a valence orbital is 7.64D-05 Largest core mixing into a valence orbital is 1.38D-05
Largest valence mixing into a core orbital is 2.40D-04 Largest valence mixing into a core orbital is 2.84D-05
Largest core mixing into a valence orbital is 7.64D-05 Largest core mixing into a valence orbital is 1.38D-05
Range of M.O.s used for correlation: 11 68 Range of M.O.s used for correlation: 3 68
NBasis= 68 NAE= 11 NBE= 11 NFC= 10 NFV= 0 NBasis= 68 NAE= 11 NBE= 11 NFC= 2 NFV= 0
NROrb= 58 NOA= 1 NOB= 1 NVA= 57 NVB= 57 NROrb= 66 NOA= 9 NOB= 9 NVA= 57 NVB= 57
**** Warning!!: The largest alpha MO coefficient is 0.10678292D+02 **** Warning!!: The largest alpha MO coefficient is 0.10678292D+02
**** Warning!!: The largest beta MO coefficient is 0.10678292D+02 **** Warning!!: The largest beta MO coefficient is 0.10678292D+02
Singles contribution to E2= -0.7931378970D-16 Singles contribution to E2= -0.8437997359D-16
Leave Link 801 at Wed Mar 27 04:29:29 2019, MaxMem= 33554432 cpu: 0.6 Leave Link 801 at Wed Mar 27 20:15:47 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe) (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= 33203205 ModeAB= 4 MOrb= 9 LenV= 33194573
LASXX= 12354 LTotXX= 12354 LenRXX= 25626 LASXX= 149598 LTotXX= 149598 LenRXX= 310920
LTotAB= 13272 MaxLAS= 100514 LenRXY= 0 LTotAB= 161322 MaxLAS= 1029402 LenRXY= 0
NonZer= 37980 LenScr= 720896 LnRSAI= 100514 NonZer= 460518 LenScr= 1310720 LnRSAI= 1029402
LnScr1= 720896 LExtra= 0 Total= 1567932 LnScr1= 2162688 LExtra= 0 Total= 4813730
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= 33203205 ModeAB= 4 MOrb= 9 LenV= 33194573
LASXX= 12354 LTotXX= 12354 LenRXX= 25124 LASXX= 149598 LTotXX= 149598 LenRXX= 269386
LTotAB= 12770 MaxLAS= 100514 LenRXY= 0 LTotAB= 119788 MaxLAS= 1029402 LenRXY= 0
NonZer= 37478 LenScr= 720896 LnRSAI= 100514 NonZer= 418984 LenScr= 1179648 LnRSAI= 1029402
LnScr1= 720896 LExtra= 0 Total= 1567430 LnScr1= 2162688 LExtra= 0 Total= 4641124
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 = 0.7639814001D-03 E2= -0.3114507741D-02
alpha-beta T2 = 0.3369074483D-01 E2= -0.1919754986D-01 alpha-beta T2 = 0.3732376361D-01 E2= -0.3789810483D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00 beta-beta T2 = 0.7639814001D-03 E2= -0.3114507741D-02
ANorm= 0.1016705830D+01 ANorm= 0.1019240760D+01
E2 = -0.1919754986D-01 EUMP2 = -0.32373375741493D+03 E2 = -0.4412712031D-01 EUMP2 = -0.32375868698538D+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)= -0.32371455987D+03 E(PMP2)= -0.32373375741D+03 E(PUHF)= -0.32371455987D+03 E(PMP2)= -0.32375868699D+03
Leave Link 804 at Wed Mar 27 04:29:30 2019, MaxMem= 33554432 cpu: 1.4 Leave Link 804 at Wed Mar 27 20:15:49 2019, MaxMem= 33554432 cpu: 1.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe) (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.
@ -558,123 +558,115 @@
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)= 0.50222199D-02 MP4(R+Q)= 0.62387500D-02
Maximum subspace dimension= 5 Maximum subspace dimension= 5
Norm of the A-vectors is 7.3339030D-03 conv= 1.00D-05. Norm of the A-vectors is 1.1479062D-02 conv= 1.00D-05.
RLE energy= -0.0185718504 RLE energy= -0.0433060399
E3= -0.43754401D-02 EROMP3= -0.32373813286D+03 E3= -0.54021019D-02 EROMP3= -0.32376408909D+03
E4(SDQ)= -0.20177330D-02 ROMP4(SDQ)= -0.32374015059D+03 E4(SDQ)= -0.25963280D-02 ROMP4(SDQ)= -0.32376668542D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION: VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.18550770E-01 E(Corr)= -323.73311064 DE(Corr)= -0.43290472E-01 E(Corr)= -323.75785034
NORM(A)= 0.10155029D+01 NORM(A)= 0.10177266D+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 6.9357758D-02 conv= 1.00D-05. Norm of the A-vectors is 1.4808986D-01 conv= 1.00D-05.
RLE energy= -0.0188456321 RLE energy= -0.0440723063
DE(Corr)= -0.22783481E-01 E(CORR)= -323.73734335 Delta=-4.23D-03 DE(Corr)= -0.48498396E-01 E(CORR)= -323.76305826 Delta=-5.21D-03
NORM(A)= 0.10160976D+01 NORM(A)= 0.10190719D+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 6.7210389D-02 conv= 1.00D-05. Norm of the A-vectors is 1.3206484D-01 conv= 1.00D-05.
RLE energy= -0.0207528185 RLE energy= -0.0468696531
DE(Corr)= -0.22932127E-01 E(CORR)= -323.73749199 Delta=-1.49D-04 DE(Corr)= -0.48926675E-01 E(CORR)= -323.76348654 Delta=-4.28D-04
NORM(A)= 0.10207568D+01 NORM(A)= 0.10246376D+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 5.2835795D-02 conv= 1.00D-05. Norm of the A-vectors is 9.6867538D-02 conv= 1.00D-05.
RLE energy= -0.0746611342 RLE energy= -0.0528338490
DE(Corr)= -0.23897312E-01 E(CORR)= -323.73845718 Delta=-9.65D-04 DE(Corr)= -0.50194140E-01 E(CORR)= -323.76475401 Delta=-1.27D-03
NORM(A)= 0.14823595D+01 NORM(A)= 0.10429195D+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 4.7852453D-01 conv= 1.00D-05. Norm of the A-vectors is 1.1054815D-02 conv= 1.00D-05.
RLE energy= -0.0335219913 RLE energy= -0.0541062364
DE(Corr)= -0.45834287E-01 E(CORR)= -323.76039415 Delta=-2.19D-02 DE(Corr)= -0.53194261E-01 E(CORR)= -323.76775413 Delta=-3.00D-03
NORM(A)= 0.10775298D+01 NORM(A)= 0.10478716D+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 5.3118759D-02 conv= 1.00D-05. Norm of the A-vectors is 8.0620512D-03 conv= 1.00D-05.
RLE energy= -0.0264894888 RLE energy= -0.0535251593
DE(Corr)= -0.30378851E-01 E(CORR)= -323.74493872 Delta= 1.55D-02 DE(Corr)= -0.53817155E-01 E(CORR)= -323.76837702 Delta=-6.23D-04
NORM(A)= 0.10411836D+01 NORM(A)= 0.10457037D+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 7.1001472D-03 conv= 1.00D-05. Norm of the A-vectors is 7.7241754D-04 conv= 1.00D-05.
RLE energy= -0.0270692100 RLE energy= -0.0535628795
DE(Corr)= -0.26907159E-01 E(CORR)= -323.74146702 Delta= 3.47D-03 DE(Corr)= -0.53541797E-01 E(CORR)= -323.76810166 Delta= 2.75D-04
NORM(A)= 0.10438538D+01 NORM(A)= 0.10458836D+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 2.0950893D-03 conv= 1.00D-05. Norm of the A-vectors is 2.2018901D-04 conv= 1.00D-05.
RLE energy= -0.0273356396 RLE energy= -0.0535588640
DE(Corr)= -0.27185671E-01 E(CORR)= -323.74174554 Delta=-2.79D-04 DE(Corr)= -0.53559123E-01 E(CORR)= -323.76811899 Delta=-1.73D-05
NORM(A)= 0.10451519D+01 NORM(A)= 0.10458805D+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 4.2584472D-04 conv= 1.00D-05. Norm of the A-vectors is 8.4688630D-05 conv= 1.00D-05.
RLE energy= -0.0273232690 RLE energy= -0.0535573295
DE(Corr)= -0.27311476E-01 E(CORR)= -323.74187134 Delta=-1.26D-04 DE(Corr)= -0.53558215E-01 E(CORR)= -323.76811808 Delta= 9.09D-07
NORM(A)= 0.10450951D+01 NORM(A)= 0.10458746D+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 3.0605207D-04 conv= 1.00D-05. Norm of the A-vectors is 3.2675287D-05 conv= 1.00D-05.
RLE energy= -0.0272886269 RLE energy= -0.0535574576
DE(Corr)= -0.27304927E-01 E(CORR)= -323.74186479 Delta= 6.55D-06 DE(Corr)= -0.53557495E-01 E(CORR)= -323.76811736 Delta= 7.20D-07
NORM(A)= 0.10449323D+01 NORM(A)= 0.10458743D+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 1.9217319D-05 conv= 1.00D-05. Norm of the A-vectors is 1.0935670D-05 conv= 1.00D-05.
RLE energy= -0.0272891309 RLE energy= -0.0535573584
DE(Corr)= -0.27288845E-01 E(CORR)= -323.74184871 Delta= 1.61D-05 DE(Corr)= -0.53557397E-01 E(CORR)= -323.76811726 Delta= 9.72D-08
NORM(A)= 0.10449349D+01 NORM(A)= 0.10458740D+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 7.8529189D-06 conv= 1.00D-05. Norm of the A-vectors is 4.7086386D-06 conv= 1.00D-05.
RLE energy= -0.0272889777 RLE energy= -0.0535574137
DE(Corr)= -0.27289015E-01 E(CORR)= -323.74184888 Delta=-1.70D-07 DE(Corr)= -0.53557398E-01 E(CORR)= -323.76811726 Delta=-1.73D-10
NORM(A)= 0.10449343D+01 NORM(A)= 0.10458742D+01
Iteration Nr. 13 CI/CC converged in 12 iterations to DelEn=-1.73D-10 Conv= 1.00D-07 ErrA1= 4.71D-06 Conv= 1.00D-05
********************** Largest amplitude= 9.63D-02
DD1Dir will call FoFMem 1 times, MxPair= 2 Time for triples= 83.23 seconds.
NAB= 1 NAA= 0 NBB= 0. T4(CCSD)= -0.10128206D-02
Norm of the A-vectors is 2.4860663D-06 conv= 1.00D-05. T5(CCSD)= 0.46624850D-04
RLE energy= -0.0272889944 CCSD(T)= -0.32376908346D+03
DE(Corr)= -0.27288989E-01 E(CORR)= -323.74184885 Delta= 2.62D-08
NORM(A)= 0.10449344D+01
CI/CC converged in 13 iterations to DelEn= 2.62D-08 Conv= 1.00D-07 ErrA1= 2.49D-06 Conv= 1.00D-05
Largest amplitude= 9.84D-02
Time for triples= 0.00 seconds.
T4(CCSD)= 0.00000000D+00
T5(CCSD)= 0.00000000D+00
CCSD(T)= -0.32374184885D+03
Discarding MO integrals. Discarding MO integrals.
Leave Link 913 at Wed Mar 27 04:29:39 2019, MaxMem= 33554432 cpu: 2.3 Leave Link 913 at Wed Mar 27 20:29:31 2019, MaxMem= 33554432 cpu: 92.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe) (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.
@ -3464,25 +3456,18 @@
--------------------------------------------------------------------------------- ---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants. No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 04:29:39 2019, MaxMem= 33554432 cpu: 0.2 Leave Link 601 at Wed Mar 27 20:29:31 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe) (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Na2\LOOS\27-Mar-2019\0\\# 1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Na2\LOOS\27-Mar-2019\0\\
p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Na\Na,1,3.0149584\\Versi #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,1
on=ES64L-G09RevD.01\State=1-SGG\HF=-323.7145599\MP2=-323.7337574\MP3=- \Na\Na,1,3.0149584\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-323.71455
323.7381329\PUHF=-323.7145599\PMP2-0=-323.7337574\MP4SDQ=-323.7401506\ 99\MP2=-323.758687\MP3=-323.7640891\PUHF=-323.7145599\PMP2-0=-323.7586
CCSD=-323.7418489\CCSD(T)=-323.7418489\RMSD=8.720e-09\PG=D*H [C*(Na1.N 87\MP4SDQ=-323.7666854\CCSD=-323.7681173\CCSD(T)=-323.7690835\RMSD=8.7
a1)]\\@ 20e-09\PG=D*H [C*(Na1.Na1)]\\@
IT WAS A GAME, A VERY INTERESTING GAME ONE COULD THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD
PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE
ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN Job cpu time: 0 days 0 hours 1 minutes 36.1 seconds.
THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 2 Scr= 1
FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS Normal termination of Gaussian 09 at Wed Mar 27 20:29:32 2019.
TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE
PHYSICIST TO DO SECOND-RATE WORK.
P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS
DIRECTIONS IN PHYSICS, 1978, P. 7
Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds.
File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 04:29:39 2019.

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