*************************************************************************
AAAAA CCCCCC EEEEEEEE SSSSSS 2222222222
AAA AAA CCC EEE SSS SSS 222 222
AAA AAA CCC EEE SSS 222 222
AAAAAAAAA CCC EEEEEE SSSS 222 222
AAA AAA CCC EEE SSS 222 222
AAA AAA CCC EEE SSS SSS 222 222
AAA AAA CCCCCC EEEEEEEE SSSSSS 2222222222
*************************************************************************
*******************************************************
* ACES2: Advanced Concepts in Electronic Structure II *
*******************************************************
Department of Chemistry and Biochemistry Institut für Physikalische Chemie
University of Texas at Austin Universität Mainz
Austin, TX 48792, USA D-55099 Mainz, Germany
Mainz-Austin-Budapest-Version 2005
-------------------------------------------------------------------
ACES2 Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
PRINT IPRNT 0 ***
CALCLEVEL ICLLVL CCSDT [ 18] ***
DERIV_LEV IDRLVL ZERO [ 0] ***
CC_CONV ICCCNV 10D- 12 ***
SCF_CONV ISCFCV 10D- 12 ***
XFORM_TOL IXFTOL 10D- 11 ***
CC_MAXCYC ICCCYC 50 cycles
LINDEP_TOL ILINDP 8 ***
RDO IRDOFM OFF [ 0] ***
SCF_EXTRAPO IRPP ON [ 1] ***
REFERENCE IREFNC UHF [ 1] ***
CC_EXPORDER ICCEOR 5 ***
TAMP_SUM IEVERY 5 ***
NTOP_TAMP ITOPT2 15 ***
CCORBOPT ICCORB OFF [ 0] x 0.01
SCF_MAXCYC ISCFCY 150 cycles
OCCUPATION IOCCU A 3, 1, 1, 0,
B 3, 0, 1, 0,
PROPS IPROPS OFF [ 0] ***
RELAX_DENS IRDENS OFF [ 0] ***
SCF_EXPORDE IRPPOR 6 ***
CC_EXTRAPOL ICCEXT DIIS [ 1] ***
BRUECKNER IBRKNR OFF [ 0] ***
XFIELD IXEFLD 0 x 10-6
YFIELD IYEFLD 0 x 10-6
ZFIELD IZEFLD 0 x 10-6
SAVE_INTS ISVINT OFF [ 0] ***
DROPMO IDRPMO NONE
CHARGE ICHRGE 0 ***
MULTIPLICTY IMULTP 2 ***
CPHF_CONVER ICPHFT 10D- 12 ***
CPHF_MAXCYC ICPHFC 64 cycles
INCORE INCORE OFF [ 0] ***
MEMORY_SIZE IMEMSZ 20000000 words
FILE_RECSIZ IFLREC 4096 words
NON-HF INONHF OFF [ 0] ***
ORBITALS IORBTP STANDARD [ 0] ***
SCF_EXPSTAR IRPPLS 8 ***
LOCK_ORBOCC ILOCOC OFF [ 0] ***
HBAR IHBAR OFF [ 0] ***
CACHE_RECS ICHREC 10 ***
GUESS IGUESS MOREAD [ 0] ***
JODA_PRINT IJPRNT 0 ***
GEO_METHOD INR SINGLE_POINT [ 5] ***
GEO_CONV ICONTL 5 H/bohr
EIGENVECTOR IVEC 1 ***
NEGEVAL IDIE ABORT [ 0] ***
CURVILINEAR ICURVY OFF [ 0] ***
SCALE_ON ISTCRT 0 ***
GEO_MAXSTEP IMXSTP 300 millibohr
VIBRATION IVIB NO [ 0] ***
EVAL_HESS IRECAL 0 # of cyc.
INTEGRALS INTTYP VMOL [ 1] ***
FD_STEPSIZE IDISFD 0 10-4 bohr
POINTS IGRDFD 0 ***
CONTRACTION ICNTYP GENERAL [ 1] ***
SYMMETRY ISYM ON [ 0] ***
BASIS IBASIS qz2p [ 32] ***
SPHERICAL IDFGHI ON [ 1] ***
RESET_FLAGS IRESET OFF [ 0] ***
PERT_ORB IPTORB STANDARD [ 0] ***
GENBAS_1 IGNBS1 0 ***
GENBAS_2 IGNBS2 0 ***
GENBAS_3 IGNBS3 0 ***
COORDINATES ICOORD INTERNAL [ 0] ***
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
SCF_PRINT ISCFPR 0 ***
ECP IECP OFF [ 0] ***
RESTART_CC ICCRES OFF [ 0] ***
TRANS_INV ITRAIN USE [ 0] ***
HFSTABILITY ISTABL OFF [ 0] ***
ROT_EVEC ROTVEC 0 ***
BRUCK_CONV IBRTOL 10D- 4 ***
UNITS IUNITS ANGSTROM [ 0] ***
FD_USEGROUP IFDGRP FULL [ 0] ***
FD_PROJECT IFDPRJ ON [ 0] ***
FD_CALTYPE IFDCAL GRADONLY [ 0] ***
VTRAN IVTRAN FULL/PARTIAL [ 0] ***
HF2_FILE IHF2Fl USE [ 1] ***
SUBGROUP ISUBGP DEFAULT [ 0] ***
SUBGRPAXIS ISBXYZ X [ 0] ***
EXCITE IEXCIT NONE [ 0] ***
LINEQ_CONV IZTACN 10D- 7 cycles
TREAT_PERT ITREAT SIMULTANEOUS [ 0] ***
ESTATE_PROP IEXPRP OFF [ 0] ***
GEO_MAXCYC IOPTCY 50 ***
ABCDTYPE IABCDT STANDARD [ 0] ***
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
FOCK IFOCK AO [ 1] ***
ESTATE_MAXC IEXMXC 20 ***
ESTATE_CONV IEXTOL 10D- 5 ***
DIRECT IDIRCT OFF [ 0] ***
GAMMA_ABCD IGABCD STORE [ 0] ***
LINEQ_TYPE ILTYPE DIIS [ 1] ***
LINEQ_MAXCY ILMAXC 50 ***
RESRAMAN IRESRM OFF [ 0] ***
PSI IPSI OFF [ 0] ***
GAMMA_ABCI IGABCI STORE [ 0] ***
ESTATE_DIAG IEXDIG ITERATIVE [ 0] ***
FC_FIELD IFINFC 0 x 10-6
SD_FIELD IFINSD 0 x 10-6
DIFF_TYPE IDIFTY RELAXED [ 0] ***
LINEQ_EXPOR ILMAXD 5 ***
FINITE_PERT IFIPER 0 x 10-6
ANHARMONIC IANHAR OFF [ 0] ***
CC_PROGRAM ICCPRO VCC [ 0] ***
OPEN-SHELL IOPEN SPIN-ORBITAL [ 0] ***
UIJ_THRESHO IUIJTH 25 ***
SCF_DAMPING IDAMP 0 x 10-3
PROP_INTEGR IINTYP INTERNAL [ 0] ***
ANH_SYMMETR IANHSM NONABELIAN [ 0] ***
ANH_ALGORIT IANALG STANDARD [ 0] ***
EOM_NONIT EOMNON OFF [ 0] ***
GEO_ALGORIT IGEALG STANDARD [ 0] ***
ANH_DERIVAT IANDER SECOND [ 1] ***
SPINROTATIO ISRCON OFF [ 0] ***
CIS_CONV ICISTL 5 ***
ANH_STEPSIZ ICUBST 50000 x 10-6
SPIN_FLIP ISPFLP OFF [ 0] ***
GRID IGRID OFF [ 0] ***
DBOC IDBOC OFF [ 0] ***
EOMFOLLOW IEOMSR ENERGY [ 0] ***
T3_EXTRAPOL IT3EXT OFF [ 0] ***
ESTATE_LOCK IESLOC OFF [ 0] ***
UNOS IUNOS OFF [ 0] ***
FREQ_ALGORI IVIALG STANDARD [ 0] ***
RELATIVIST IRELAT OFF [ 0] ***
FROZEN_CORE IFROCO OFF [ 0] ***
EXCITATION IEXCIT 0 ***
MRCC_INPUT IMRCC ON [ 1] ***
-------------------------------------------------------------------
3 entries found in Z-matrix
Job Title : UHF-CCSDT energy calculation
There are 2 unique internal coordinates.
Of these, 0 will be optimized.
User supplied Z-matrix:
--------------------------------------------------------------------------------
SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE
TO (ANGST) WRT (DEG) WRT (DEG)
--------------------------------------------------------------------------------
N
H 1 R
H 1 R 2 A
*Initial values for internal coordinates*
Name Value
R 1.008000
A 105.000000
--------------------------------------------------------------------------------
1 N 7 14.00307
2 H 1 1.00783
3 H 1 1.00783
Rotational constants (in cm-1):
8.6337537305 13.0775697116 25.4080089639
Rotational constants (in MHz):
258833.4615238861 392055.7317765498 761713.0527317044
********************************************************************************
The full molecular point group is C2v .
The largest Abelian subgroup of the full molecular point group is C2v .
The computational point group is C2v .
********************************************************************************
--------------------------------------------------------------------------------
Analysis of internal coordinates specified by Z-matrix
--------------------------------------------------------------------------------
*The nuclear repulsion energy is 7.68054 a.u.
*There are 2 degrees of freedom within the tot. symm. molecular subspace.
*Z-matrix requests optimization of 0 coordinates.
*The optimization is constrained.
*The following 2 parameters can have non-zero
derivatives within the totally symmetric subspace:
A [ 3] R [ 1]
*The following 0 parameters are to be optimized:
*The following coordinates must be varied in an unconstrained optimization.
A [ 3] R [ 1]
--------------------------------------------------------------------------------
----------------------------------------------------------------
Z-matrix Atomic Coordinates (in bohr)
Symbol Number X Y Z
----------------------------------------------------------------
N 7 0.00000000 0.00000000 0.14591295
H 1 0.00000000 -1.51121461 -1.01368281
H 1 0.00000000 1.51121461 -1.01368281
----------------------------------------------------------------
Interatomic distance matrix (Angstroms)
N H H
[ 1] [ 2] [ 3]
N [ 1] 0.00000
H [ 2] 1.00800 0.00000
H [ 3] 1.00800 1.59940 0.00000
Rotational constants (in cm-1):
8.6337537305 25.4080089639 13.0775697116
Rotational constants (in MHz):
258833.4615238861 761713.0527317044 392055.7317765498
There are 48 basis functions.
@GEOPT-W, Archive file not created for single-point calculation.
in runit xjoda 0
One- and two-electron integrals over symmetry-adapted AOs are calculated.
Spherical harmonics are used.
Integrals less than 0.10E-13 are neglected.
Basis function not normalized:
Center (as ordered in MOL file): 1
Angular Momentum type : s
Offset within angular momentum : 1
: 2.4130970662
Basis function not normalized:
Center (as ordered in MOL file): 1
Angular Momentum type : p
Offset within angular momentum : 1
: 3.7689762524
Basis function not normalized:
Center (as ordered in MOL file): 2
Angular Momentum type : s
Offset within angular momentum : 1
: 7.5444850896
Basis function not normalized:
Center (as ordered in MOL file): 2
Angular Momentum type : s
Offset within angular momentum : 1
: 3.3456329954
Basis function not normalized:
Center (as ordered in MOL file): 2
Angular Momentum type : s
Offset within angular momentum : 2
: 2.1094020267
Nuclear repulsion energy : 7.6805416353 a.u.
required memory for a1 array 4005188 words
required memory for a2 array 2018250 words
GETMEM: Allocated 30 MB of memory in.
@MOLECU-I, One electron integrals required 0.03000 seconds.
@TWOEL-I, 33741 integrals of symmetry type I I I I
@TWOEL-I, 70314 integrals of symmetry type I J I J
@TWOEL-I, 40169 integrals of symmetry type I I J J
@TWOEL-I, 27760 integrals of symmetry type I J K L
@TWOEL-I, Total number of 2-e integrals 171984.
@MOLECU-I, Two electron integrals required 1.20000 seconds.
@CHECKOUT-I, Total execution time : 1.2900 seconds.
in runit xvmol 0
GETMEM: Allocated 76 MB of memory in.
@CHECKOUT-I, Total execution time : 0.0000 seconds.
in runit xvmol2ja 0
There are 48 functions in the AO basis.
There are 4 irreducible representations.
Irrep # of functions
1 22
2 8
3 14
4 4
Parameters for SCF calculation:
SCF reference function: UHF
Maximum number of iterations: 150
Full symmetry point group: C2v
Computational point group: C2v
Initial density matrix: MOREAD
SCF convergence tolerance: 10**(-12)
DIIS convergence acceleration: ON
Latest start for DIIS: 8
DIIS order: 6
Alpha population by irrep: 3 1 1 0
Beta population by irrep: 3 0 1 0
Memory information: 168618 words required.
Fock matrices are constructed from AO integral file.
GETMEM: Allocated 0 MB of memory in.
Initialization and symmetry analysis required 0.010 seconds.
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
0 7.6805416353 0.0000000000D+00
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
1 -44.1304324034 0.1028750956D+01
largest error matrix element: 0.6787052666D+01
norm of error vector: 0.1952120553D+02
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
2 -49.8610473941 0.2161479345D+01
largest error matrix element: -0.9853777635D+00
norm of error vector: 0.4919353266D+01
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
3 -53.2781925737 0.2155740356D+01
largest error matrix element: 0.1760863576D+01
norm of error vector: 0.4997821787D+01
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
4 -53.8812026346 0.1909261451D+01
largest error matrix element: -0.8676560584D+00
norm of error vector: 0.2910767157D+01
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
5 -54.9564404002 0.1879899450D+01
largest error matrix element: 0.7665860031D+00
norm of error vector: 0.2303271868D+01
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
6 -55.4310077448 0.2625058734D+00
largest error matrix element: 0.2439934588D+00
norm of error vector: 0.9958009776D+00
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
7 -55.5548812093 0.1905155178D+00
largest error matrix element: -0.1621836515D+00
norm of error vector: 0.5345119748D+00
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
8 -55.5823694131 0.4656772832D-01
largest error matrix element: -0.6132453219D-01
norm of error vector: 0.2192330454D+00
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
9 -55.5892842782 0.2210765536D-01
largest error matrix element: -0.1563625650D-02
norm of error vector: 0.8077883585D-02
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
10 -55.5893332956 0.1815387686D-02
largest error matrix element: -0.5043562515D-03
norm of error vector: 0.2775720678D-02
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
11 -55.5893439876 0.8297938189D-03
largest error matrix element: 0.1458414688D-03
norm of error vector: 0.9123999291D-03
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
12 -55.5893465119 0.5632188842D-03
largest error matrix element: -0.6938480567D-04
norm of error vector: 0.3844483840D-03
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
13 -55.5893469534 0.2571462693D-03
largest error matrix element: -0.8549459196D-05
norm of error vector: 0.6709803466D-04
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
14 -55.5893469682 0.5647957639D-04
largest error matrix element: 0.2546419884D-05
norm of error vector: 0.1410516034D-04
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
15 -55.5893469687 0.5235239028D-05
largest error matrix element: -0.7132631109D-06
norm of error vector: 0.4546069341D-05
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
16 -55.5893469688 0.2507427379D-05
largest error matrix element: -0.1627260780D-06
norm of error vector: 0.8391371100D-06
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
17 -55.5893469688 0.4466858696D-06
largest error matrix element: 0.2718775509D-07
norm of error vector: 0.1596821595D-06
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
18 -55.5893469688 0.1238017697D-06
largest error matrix element: -0.9507808576D-08
norm of error vector: 0.4753772619D-07
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
19 -55.5893469688 0.4972854223D-07
largest error matrix element: 0.2126005166D-08
norm of error vector: 0.9374937063D-08
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
20 -55.5893469688 0.8399939688D-08
largest error matrix element: -0.5601876088D-09
norm of error vector: 0.3138453675D-08
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
21 -55.5893469688 0.1193560556D-08
largest error matrix element: -0.2261267591D-09
norm of error vector: 0.1288865780D-08
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
22 -55.5893469688 0.6922470097D-09
largest error matrix element: 0.9568830999D-10
norm of error vector: 0.5245917927D-09
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
23 -55.5893469688 0.2048187731D-09
largest error matrix element: 0.1875645259D-10
norm of error vector: 0.1147771784D-09
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
24 -55.5893469688 0.4955524879D-10
largest error matrix element: 0.7601145426D-11
norm of error vector: 0.3690050438D-10
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
25 -55.5893469688 0.1264044425D-10
largest error matrix element: -0.3701526110D-11
norm of error vector: 0.1413507843D-10
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
26 -55.5893469688 0.1060272703D-10
largest error matrix element: 0.7641393954D-11
norm of error vector: 0.3279758246D-10
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
27 -55.5893469688 0.9117210459D-10
largest error matrix element: 0.1969943543D-10
norm of error vector: 0.1302446463D-09
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
28 -55.5893469688 0.7467206714D-10
largest error matrix element: -0.2360538920D-11
norm of error vector: 0.7933754232D-11
current occupation vector
3 1 1 0
3 0 1 0
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
29 -55.5893469688 0.2259692433D-11
largest error matrix element: -0.2513957775D-11
norm of error vector: 0.6591464455D-11
current occupation vector
3 1 1 0
3 0 1 0
SCF has converged.
processed 33741 ao basis integrals from 57 buffers.
processed 40169 ao basis integrals from 67 buffers.
processed 70314 ao basis integrals from 118 buffers.
E(SCF)= -55.5893469688 0.8880673974D-12
Eigenvector printing suppressed.
The average multiplicity is 2.0087619
The expectation value of S**2 is 0.7587811
@PUTMOS-I, Writing converged MOs to NEWMOS.
@PUTMOS-I, Symmetry 1 Full 5 Partial 2
@PUTMOS-I, Symmetry 2 Full 2 Partial 0
@PUTMOS-I, Symmetry 3 Full 3 Partial 2
@PUTMOS-I, Symmetry 4 Full 1 Partial 0
@PRJDEN-I, Analyzing reference function density.
Trace of projected alpha density matrix = 1.000000000
Trace of projected beta density matrix = 1.000000000
Alpha part of wavefunction is symmetric.
Beta part of wavefunction is symmetric.
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2116089 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 -15.5890449997 -424.2029954493 A1 A1 (1)
2 2 -1.1702873384 -31.8454013374 A1 A1 (1)
3 31 -0.6572151196 -17.8838807892 B2 B2 (3)
4 23 -0.5140881912 -13.9891667916 B1 B1 (2)
5 3 -0.5051283402 -13.7453548322 A1 A1 (1)
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
6 4 0.1113107427 3.0289443959 A1 A1 (1)
7 32 0.1558432266 4.2407449288 B2 B2 (3)
8 5 0.3636137621 9.8945154792 A1 A1 (1)
9 24 0.3645758500 9.9206954390 B1 B1 (2)
10 33 0.3738215876 10.1722868359 B2 B2 (3)
11 6 0.4589564074 12.4889422533 A1 A1 (1)
12 34 0.5580616800 15.1857561721 B2 B2 (3)
13 7 0.7015919725 19.0914463551 A1 A1 (1)
14 8 0.8747405480 23.8030976682 A1 A1 (1)
15 45 0.9213992274 25.0727554056 A2 A2 (4)
16 25 1.0257841444 27.9132369388 B1 B1 (2)
17 35 1.1430922410 31.1053789835 B2 B2 (3)
18 9 1.2363405165 33.6428145855 A1 A1 (1)
19 36 1.3219489480 35.9723577409 B2 B2 (3)
20 10 1.4831697148 40.3594341921 A1 A1 (1)
21 37 1.5510003458 42.2052147921 B2 B2 (3)
22 26 1.6115626799 43.8532133420 B1 B1 (2)
23 11 1.7141308068 46.6442570958 A1 A1 (1)
24 27 1.8331932660 49.8841381690 B1 B1 (2)
25 38 1.8362862261 49.9683025879 B2 B2 (3)
26 46 1.8564414746 50.5167593293 A2 A2 (4)
27 12 2.0762423947 56.4978959985 A1 A1 (1)
28 13 2.2259850929 60.5726357360 A1 A1 (1)
29 39 2.7803497603 75.6577902454 B2 B2 (3)
30 14 3.5474547063 96.5319500122 A1 A1 (1)
31 47 4.0651591302 110.6195203137 A2 A2 (4)
32 28 4.1250503470 112.2492566813 B1 B1 (2)
33 40 4.1626909448 113.2735179075 B2 B2 (3)
34 15 4.1841346721 113.8570362275 A1 A1 (1)
35 41 4.2719658817 116.2470647514 B2 B2 (3)
36 16 4.3481390872 118.3198602250 A1 A1 (1)
37 29 5.5063028050 149.8353583419 B1 B1 (2)
38 48 5.5489763679 150.9965746439 A2 A2 (4)
39 17 5.6655750712 154.1694129570 A1 A1 (1)
40 42 5.7026936401 155.1794689346 B2 B2 (3)
41 18 5.7996361604 157.8174308817 A1 A1 (1)
42 30 5.8160859225 158.2650553742 B1 B1 (2)
43 19 5.9294654815 161.3502955890 A1 A1 (1)
44 43 6.0346490128 164.2125087062 B2 B2 (3)
45 20 6.3743512008 173.4563517838 A1 A1 (1)
46 44 6.8874300611 187.4180530580 B2 B2 (3)
47 21 15.1381925156 411.9345739851 A1 A1 (1)
48 22 78.4222528703 2133.9956731211 A1 A1 (1)
ORBITAL EIGENVALUES ( BETA) (1H = 27.2116089 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 -15.5580755784 -423.3602676683 A1 A1 (1)
2 2 -1.0494774203 -28.5579690954 A1 A1 (1)
3 31 -0.6329732232 -17.2242197855 B2 B2 (3)
4 3 -0.4594978127 -12.5036747627 A1 A1 (1)
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
5 23 0.1022684102 2.7828879793 B1 B1 (2)
6 4 0.1181681376 3.2155451430 A1 A1 (1)
7 32 0.1589029752 4.3240056131 B2 B2 (3)
8 33 0.3726069953 10.1392358253 B2 B2 (3)
9 5 0.3752767053 10.2118829301 A1 A1 (1)
10 24 0.4780435840 13.0083350374 B1 B1 (2)
11 6 0.4794016830 13.0452910984 A1 A1 (1)
12 34 0.5718838812 15.5618805050 B2 B2 (3)
13 7 0.7301359937 19.8681750939 A1 A1 (1)
14 8 0.8776837106 23.8831858590 A1 A1 (1)
15 45 0.9558157138 26.0092833723 A2 A2 (4)
16 25 1.0647271003 28.9729374242 B1 B1 (2)
17 35 1.1424151379 31.0869539201 B2 B2 (3)
18 9 1.2513583297 34.0514734444 A1 A1 (1)
19 36 1.3223902572 35.9843664750 B2 B2 (3)
20 10 1.5343417560 41.7519077629 A1 A1 (1)
21 37 1.5573013319 42.3766747638 B2 B2 (3)
22 26 1.7244111548 46.9240019030 B1 B1 (2)
23 11 1.7325265036 47.1448336005 A1 A1 (1)
24 38 1.8540789047 50.4524699998 B2 B2 (3)
25 27 1.8981863697 51.6527050863 B1 B1 (2)
26 46 1.9172580350 52.1716757843 A2 A2 (4)
27 12 2.0924214302 56.9381535838 A1 A1 (1)
28 13 2.2642311957 61.6133737276 A1 A1 (1)
29 39 2.7956799731 76.0749500012 B2 B2 (3)
30 14 3.5798382979 97.4131596405 A1 A1 (1)
31 47 4.0689919436 110.7238173320 A2 A2 (4)
32 28 4.1297912224 112.3782635269 B1 B1 (2)
33 40 4.1622105615 113.2604459034 B2 B2 (3)
34 15 4.1845812169 113.8691874284 A1 A1 (1)
35 41 4.2760871160 116.3592101654 B2 B2 (3)
36 16 4.3705414363 118.9294641865 A1 A1 (1)
37 29 5.5809807294 151.8674648121 B1 B1 (2)
38 48 5.6222918725 152.9916074820 A2 A2 (4)
39 17 5.6946289396 154.9600154591 A1 A1 (1)
40 42 5.6993835489 155.0893960292 B2 B2 (3)
41 18 5.8405604001 158.9310452866 A1 A1 (1)
42 30 5.9028666808 160.6264994274 B1 B1 (2)
43 19 5.9340712862 161.4756269457 A1 A1 (1)
44 43 6.0543374785 164.7482635329 B2 B2 (3)
45 20 6.4041573537 174.2674251578 A1 A1 (1)
46 44 6.9040156352 187.8693732124 B2 B2 (3)
47 21 15.1654540070 412.6764030283 A1 A1 (1)
48 22 78.4307423664 2134.2266859696 A1 A1 (1)
VSCF finished.
@CHECKOUT-I, Total execution time : 0.6300 seconds.
in runit xvscf 0
GETMEM: Allocated 76 MB of memory in.
Full UHF integral transformation
Transformation of IIII integrals :
2 passes through the AO integral file were required.
33741 AO integrals were read.
38417 MO integrals (Spin case AAAA) were written to HF2AA.
38417 MO integrals (Spin case BBBB) were written to HF2BB.
76430 MO integrals (Spin case AABB) were written to HF2AB.
Transformation of IIJJ integrals :
2 passes through the AO integral file were required.
40169 AO integrals were read.
43393 MO integrals (Spin case AAAA) were written to HF2AA.
43393 MO integrals (Spin case BBBB) were written to HF2BB.
86786 MO integrals (Spin case AABB) were written to HF2AB.
Transformation of IJIJ integrals :
2 passes through the AO integral file were required.
70314 AO integrals were read.
75530 MO integrals (Spin case AAAA) were written to HF2AA.
75530 MO integrals (Spin case BBBB) were written to HF2BB.
150288 MO integrals (Spin case AABB) were written to HF2AB.
Transformation of IJKL integrals :
2 passes through the AO integral file were required.
27760 AO integrals were read.
29568 MO integrals (Spin case AAAA) were written to HF2AA.
29568 MO integrals (Spin case BBBB) were written to HF2BB.
59136 MO integrals (Spin case AABB) were written to HF2AB.
Summary of active molecular orbitals:
------------------------------------------------------------------------
* Spin case alpha *
Index Eigenvalue Symmetry Index Eigenvalue Symmetry
------------------------------------------------------------------------
1 -15.5890450 1 25 0.3645758 2
2 -1.1702873 1 26 1.0257841 2
3 -0.5051283 1 27 1.6115627 2
4 -0.5140882 2 28 1.8331933 2
5 -0.6572151 3 29 4.1250503 2
6 0.1113107 1 30 5.5063028 2
7 0.3636138 1 31 5.8160859 2
8 0.4589564 1 32 0.1558432 3
9 0.7015920 1 33 0.3738216 3
10 0.8747405 1 34 0.5580617 3
11 1.2363405 1 35 1.1430922 3
12 1.4831697 1 36 1.3219489 3
13 1.7141308 1 37 1.5510003 3
14 2.0762424 1 38 1.8362862 3
15 2.2259851 1 39 2.7803498 3
16 3.5474547 1 40 4.1626909 3
17 4.1841347 1 41 4.2719659 3
18 4.3481391 1 42 5.7026936 3
19 5.6655751 1 43 6.0346490 3
20 5.7996362 1 44 6.8874301 3
21 5.9294655 1 45 0.9213992 4
22 6.3743512 1 46 1.8564415 4
23 15.1381925 1 47 4.0651591 4
24 78.4222529 1 48 5.5489764 4
------------------------------------------------------------------------
------------------------------------------------------------------------
* Spin case beta *
Index Eigenvalue Symmetry Index Eigenvalue Symmetry
------------------------------------------------------------------------
1 -15.5580756 1 25 0.4780436 2
2 -1.0494774 1 26 1.0647271 2
3 -0.4594978 1 27 1.7244112 2
4 -0.6329732 3 28 1.8981864 2
5 0.1181681 1 29 4.1297912 2
6 0.3752767 1 30 5.5809807 2
7 0.4794017 1 31 5.9028667 2
8 0.7301360 1 32 0.1589030 3
9 0.8776837 1 33 0.3726070 3
10 1.2513583 1 34 0.5718839 3
11 1.5343418 1 35 1.1424151 3
12 1.7325265 1 36 1.3223903 3
13 2.0924214 1 37 1.5573013 3
14 2.2642312 1 38 1.8540789 3
15 3.5798383 1 39 2.7956800 3
16 4.1845812 1 40 4.1622106 3
17 4.3705414 1 41 4.2760871 3
18 5.6946289 1 42 5.6993835 3
19 5.8405604 1 43 6.0543375 3
20 5.9340713 1 44 6.9040156 3
21 6.4041574 1 45 0.9558157 4
22 15.1654540 1 46 1.9172580 4
23 78.4307424 1 47 4.0689919 4
24 0.1022684 2 48 5.6222919 4
------------------------------------------------------------------------
@CHECKOUT-I, Total execution time : 0.4800 seconds.
in runit xvtran 0
GETMEM: Allocated 76 MB of memory in.
@GMOIAA-I, Processing MO integrals for spin case AA.
@GMOIAA-I, Generation of integral list completed.
TYPE NUMBER
---- --------
PPPP 120223
PPPH 55097
PPHH 6474
PHPH 4099
PHHH 966
HHHH 49
TOTAL 186908
@GMOIAA-I, Processing MO integrals for spin case BB.
@GMOIAA-I, Generation of integral list completed.
TYPE NUMBER
---- --------
PPPP 129888
PPPH 48384
PPHH 4812
PHPH 3126
PHHH 664
HHHH 34
TOTAL 186908
@GMOIAB-I, Processing MO integrals for spin case AB.
TYPE NUMBER
---- --------
PPPP 248838
PPPH1H 57213
PPPH2H 46800
PPHH 10858
PHPH1P 3058
PHPH2P 4245
PHHH1P 725
PHHH2P 838
HHHH 65
TOTAL 372640
@FORMT2-I, Second-order MBPT correlation energies:
----------------------------------------------
E(SCF) = -55.589346968786 a.u.
E2(AA) = -0.028875350003 a.u.
E2(BB) = -0.012740978212 a.u.
E2(AB) = -0.153914063091 a.u.
E2(TOT) = -0.195530391306 a.u.
Total MBPT(2) energy = -55.784877360093 a.u.
----------------------------------------------
----------------------------------------------
Projected spin multiplicities:
----------------------------------------------
<0|S^2|0> = 0.7587811015.
<0|S^2 T2|0> = -0.0034327100.
Projected <0|S^2 exp(T)|0> = 0.7553483916.
Approximate spin mult. = 2.0053412593.
----------------------------------------------
Largest T2 amplitudes for spin case AA:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 25]-0.01830 [ 4 3 25 8] 0.01732 [ 5 3 33 10]-0.01456
[ 5 3 34 7]-0.01370 [ 4 3 25 7]-0.01309 [ 5 4 32 25]-0.01258
[ 5 4 45 8]-0.01250 [ 5 4 34 27]-0.01207 [ 5 3 35 10]-0.01164
[ 5 3 34 8] 0.01112 [ 4 2 25 9]-0.01069 [ 4 3 26 10]-0.01058
[ 5 3 34 10]-0.01055 [ 4 3 26 8] 0.01043 [ 4 3 25 13] 0.01011
-----------------------------------------------------------------------------
Norm of T2AA vector ( 2375 symmetry allowed elements): 0.0872885892.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case BB:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 4 3 34 6]-0.01565 [ 4 3 33 9]-0.01499 [ 4 3 35 9]-0.01155
[ 4 3 34 9]-0.01081 [ 4 3 32 6]-0.01060 [ 4 3 34 7] 0.01013
[ 3 2 26 24]-0.00867 [ 4 2 34 8]-0.00867 [ 3 2 8 7]-0.00803
[ 4 2 45 24]-0.00802 [ 4 3 34 11]-0.00771 [ 3 2 8 6] 0.00754
[ 4 3 34 12] 0.00744 [ 3 2 6 5]-0.00713 [ 4 3 32 7] 0.00697
-----------------------------------------------------------------------------
Norm of T2BB vector ( 1686 symmetry allowed elements): 0.0585837234.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 34]-0.02870 [ 4 4 25 34]-0.02133 [ 3 3 8 7]-0.02018
[ 3 4 8 34] 0.01972 [ 4 3 25 6]-0.01944 [ 3 3 7 6]-0.01878
[ 5 3 34 7] 0.01780 [ 3 3 10 9]-0.01743 [ 4 3 25 7] 0.01714
[ 3 3 8 6] 0.01691 [ 5 4 32 34]-0.01666 [ 3 3 33 33]-0.01638
[ 5 4 34 32]-0.01620 [ 5 2 45 24]-0.01613 [ 5 4 45 45]-0.01544
-----------------------------------------------------------------------------
Norm of T2AB vector ( 10858 symmetry allowed elements): 0.1924912307.
-----------------------------------------------------------------------------
@CHECKOUT-I, Total execution time : 0.2100 seconds.
in runit xintprc 0
GETMEM: Allocated 76 MB of memory in.
CCSDT energy will be calculated.
@VCC-I, Triples lists will be created.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@AUXIOI-I, Total number of words on AUXMOI 1543935
@OFFT3-I, Order Symmetry IRPI IRPJ IRPK Position
--------------------------------------
1 1 1 1 1 1
1 1 1 2 2 2
1 1 1 3 3 3
1 1 2 3 4 4
1 1 1 4 4 5
1 2 1 1 2 1
1 2 2 2 2 2
1 2 2 3 3 3
1 2 1 3 4 4
1 2 2 4 4 5
1 3 1 1 3 1
1 3 2 2 3 2
1 3 3 3 3 3
1 3 1 2 4 4
1 3 3 4 4 5
1 4 1 2 3 1
1 4 1 1 4 2
1 4 2 2 4 3
1 4 3 3 4 4
1 4 4 4 4 5
@OFFT3-I, Order Symmetry IRPI IRPJ IRPK Position
--------------------------------------
2 1 1 1 1 1
2 1 2 2 1 2
2 1 3 3 1 3
2 1 4 4 1 4
2 1 1 2 2 5
2 1 3 4 2 6
2 1 1 3 3 7
2 1 2 4 3 8
2 1 2 3 4 9
2 1 1 4 4 10
2 2 1 2 1 1
2 2 3 4 1 2
2 2 1 1 2 3
2 2 2 2 2 4
2 2 3 3 2 5
2 2 4 4 2 6
2 2 2 3 3 7
2 2 1 4 3 8
2 2 1 3 4 9
2 2 2 4 4 10
2 3 1 3 1 1
2 3 2 4 1 2
2 3 2 3 2 3
2 3 1 4 2 4
2 3 1 1 3 5
2 3 2 2 3 6
2 3 3 3 3 7
2 3 4 4 3 8
2 3 1 2 4 9
2 3 3 4 4 10
2 4 2 3 1 1
2 4 1 4 1 2
2 4 1 3 2 3
2 4 2 4 2 4
2 4 1 2 3 5
2 4 3 4 3 6
2 4 1 1 4 7
2 4 2 2 4 8
2 4 3 3 4 9
2 4 4 4 4 10
@OFFT3-I, Symmetry Spin IJK Length Offset
-----------------------------------
1 1 1 1 0
1 1 2 0 1
1 1 3 0 1
1 1 4 0 1
1 1 5 0 1
2 1 1 3 0
2 1 2 0 3
2 1 3 0 3
2 1 4 0 3
2 1 5 0 3
3 1 1 3 0
3 1 2 0 3
3 1 3 0 3
3 1 4 0 3
3 1 5 0 3
4 1 1 3 0
4 1 2 0 3
4 1 3 0 3
4 1 4 0 3
4 1 5 0 3
1 2 1 9 0
1 2 2 0 9
1 2 3 0 9
1 2 4 0 9
1 2 5 0 9
1 2 6 0 9
1 2 7 3 9
1 2 8 0 12
1 2 9 0 12
1 2 10 0 12
2 2 1 9 0
2 2 2 0 9
2 2 3 0 9
2 2 4 0 9
2 2 5 0 9
2 2 6 0 9
2 2 7 1 9
2 2 8 0 10
2 2 9 0 10
2 2 10 0 10
3 2 1 9 0
3 2 2 0 9
3 2 3 0 9
3 2 4 0 9
3 2 5 3 9
3 2 6 0 12
3 2 7 0 12
3 2 8 0 12
3 2 9 0 12
3 2 10 0 12
4 2 1 3 0
4 2 2 0 3
4 2 3 0 3
4 2 4 0 3
4 2 5 3 3
4 2 6 0 6
4 2 7 0 6
4 2 8 0 6
4 2 9 0 6
4 2 10 0 6
1 3 1 9 0
1 3 2 0 9
1 3 3 0 9
1 3 4 0 9
1 3 5 0 9
1 3 6 0 9
1 3 7 3 9
1 3 8 0 12
1 3 9 0 12
1 3 10 0 12
2 3 1 0 0
2 3 2 0 0
2 3 3 3 0
2 3 4 0 3
2 3 5 0 3
2 3 6 0 3
2 3 7 0 3
2 3 8 0 3
2 3 9 0 3
2 3 10 0 3
3 3 1 9 0
3 3 2 0 9
3 3 3 0 9
3 3 4 0 9
3 3 5 3 9
3 3 6 0 12
3 3 7 0 12
3 3 8 0 12
3 3 9 0 12
3 3 10 0 12
4 3 1 0 0
4 3 2 0 0
4 3 3 3 0
4 3 4 0 3
4 3 5 0 3
4 3 6 0 3
4 3 7 0 3
4 3 8 0 3
4 3 9 0 3
4 3 10 0 3
1 4 1 1 0
1 4 2 0 1
1 4 3 0 1
1 4 4 0 1
1 4 5 0 1
2 4 1 0 0
2 4 2 0 0
2 4 3 0 0
2 4 4 0 0
2 4 5 0 0
3 4 1 3 0
3 4 2 0 3
3 4 3 0 3
3 4 4 0 3
3 4 5 0 3
4 4 1 0 0
4 4 2 0 0
4 4 3 0 0
4 4 4 0 0
4 4 5 0 0
Correlation energies computed from initial T amplitudes:
Initial T amplitudes:
Largest T2 amplitudes for spin case AA:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 25]-0.01830 [ 4 3 25 8] 0.01732 [ 5 3 33 10]-0.01456
[ 5 3 34 7]-0.01370 [ 4 3 25 7]-0.01309 [ 5 4 32 25]-0.01258
[ 5 4 45 8]-0.01250 [ 5 4 34 27]-0.01207 [ 5 3 35 10]-0.01164
[ 5 3 34 8] 0.01112 [ 4 2 25 9]-0.01069 [ 4 3 26 10]-0.01058
[ 5 3 34 10]-0.01055 [ 4 3 26 8] 0.01043 [ 4 3 25 13] 0.01011
-----------------------------------------------------------------------------
Norm of T2AA vector ( 2375 symmetry allowed elements): 0.0872885892.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case BB:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 4 3 34 6]-0.01565 [ 4 3 33 9]-0.01499 [ 4 3 35 9]-0.01155
[ 4 3 34 9]-0.01081 [ 4 3 32 6]-0.01060 [ 4 3 34 7] 0.01013
[ 3 2 26 24]-0.00867 [ 4 2 34 8]-0.00867 [ 3 2 8 7]-0.00803
[ 4 2 45 24]-0.00802 [ 4 3 34 11]-0.00771 [ 3 2 8 6] 0.00754
[ 4 3 34 12] 0.00744 [ 3 2 6 5]-0.00713 [ 4 3 32 7] 0.00697
-----------------------------------------------------------------------------
Norm of T2BB vector ( 1686 symmetry allowed elements): 0.0585837234.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 34]-0.02870 [ 4 4 25 34]-0.02133 [ 3 3 8 7]-0.02018
[ 3 4 8 34] 0.01972 [ 4 3 25 6]-0.01944 [ 3 3 7 6]-0.01878
[ 5 3 34 7] 0.01780 [ 3 3 10 9]-0.01743 [ 4 3 25 7] 0.01714
[ 3 3 8 6] 0.01691 [ 5 4 32 34]-0.01666 [ 3 3 33 33]-0.01638
[ 5 4 34 32]-0.01620 [ 5 2 45 24]-0.01613 [ 5 4 45 45]-0.01544
-----------------------------------------------------------------------------
Norm of T2AB vector ( 10858 symmetry allowed elements): 0.1924912307.
-----------------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0288754 a.u.
The BB contribution to the correlation energy is: -0.0127410 a.u.
The AB contribution to the correlation energy is: -0.1539141 a.u.
The total correlation energy is -0.195530391306 a.u.
W(mnij) AA contribution = 0.0039171412 a.u.
W(mnij) BB contribution = 0.0016209512 a.u.
W(mnij) AB contribution = 0.0248045182 a.u.
W(abef) AA contribution = 0.0046366567 a.u.
W(abef) BB contribution = 0.0020361376 a.u.
W(abef) AB contribution = 0.0324037555 a.u.
W(mbej) AA contribution = -0.0092329728 a.u.
W(mbej) BB contribution = -0.0036606014 a.u.
W(mbej) AB contribution = -0.0756833707 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.004686691981
@CHKSMG-I, List 108 Check sum is 7.044260055131
@CHKSMG-I, List 109 Check sum is 22.013932546854
@CHKSMG-I, List 110 Check sum is 23.717271590737
@CHKSMG-I, List 127 Check sum is 229.962970667938
@CHKSMG-I, List 128 Check sum is 199.173166335756
@CHKSMG-I, List 129 Check sum is 491.438294531493
@CHKSMG-I, List 130 Check sum is 391.899496524032
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000161419012
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000029626962
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.002444952123
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.001491305534
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 1 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0001831409-0.0077011819 4 25
T1 BB 0.0002015504 0.0058591787 4 38
T2 AA 0.0000023558-0.0014585062 5 3 33 10
T2 BB 0.0000031093-0.0012749270 4 3 33 9
T2 AB 0.0000029633-0.0045093268 4 2 8 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0293520 a.u.
The BB contribution to the correlation energy is: -0.0126809 a.u.
The AB contribution to the correlation energy is: -0.1701397 a.u.
The total correlation energy is -0.212172679800 a.u.
Convergence information after 1 iterations:
Largest element of residual vector : -0.77011819E-02.
Largest element of DIIS residual : -0.77011819E-02.
W(mnij) AA contribution = 0.0040946938 a.u.
W(mnij) BB contribution = 0.0016347515 a.u.
W(mnij) AB contribution = 0.0319564125 a.u.
W(abef) AA contribution = 0.0047834789 a.u.
W(abef) BB contribution = 0.0020169742 a.u.
W(abef) AB contribution = 0.0406232350 a.u.
W(mbej) AA contribution = -0.0094225555 a.u.
W(mbej) BB contribution = -0.0035548820 a.u.
W(mbej) AB contribution = -0.1005652137 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.052028460750
@CHKSMG-I, List 108 Check sum is 7.104459345478
@CHKSMG-I, List 109 Check sum is 22.087889451871
@CHKSMG-I, List 110 Check sum is 23.794120922377
@CHKSMG-I, List 127 Check sum is 228.647742128533
@CHKSMG-I, List 128 Check sum is 198.162522600312
@CHKSMG-I, List 129 Check sum is 490.985792471698
@CHKSMG-I, List 130 Check sum is 392.247311711157
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000172537664
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000027917792
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003315555768
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.001981504454
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 2 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000703398-0.0035012531 4 25
T1 BB 0.0000590929 0.0018218046 2 7
T2 AA 0.0000007429-0.0004504801 4 3 25 7
T2 BB 0.0000010347-0.0004560314 4 3 34 7
T2 AB 0.0000011934-0.0026501264 4 3 7 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0292150 a.u.
The BB contribution to the correlation energy is: -0.0125631 a.u.
The AB contribution to the correlation energy is: -0.1747928 a.u.
The total correlation energy is -0.216570860739 a.u.
Convergence information after 2 iterations:
Largest element of residual vector : -0.35012531E-02.
Largest element of DIIS residual : -0.21575330E-02.
W(mnij) AA contribution = 0.0040593247 a.u.
W(mnij) BB contribution = 0.0015922330 a.u.
W(mnij) AB contribution = 0.0358456365 a.u.
W(abef) AA contribution = 0.0047263609 a.u.
W(abef) BB contribution = 0.0019686063 a.u.
W(abef) AB contribution = 0.0449388610 a.u.
W(mbej) AA contribution = -0.0091357872 a.u.
W(mbej) BB contribution = -0.0033671303 a.u.
W(mbej) AB contribution = -0.1143225230 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.011157754614
@CHKSMG-I, List 108 Check sum is 7.090469404179
@CHKSMG-I, List 109 Check sum is 22.072151533467
@CHKSMG-I, List 110 Check sum is 23.765539595523
@CHKSMG-I, List 127 Check sum is 228.016552707609
@CHKSMG-I, List 128 Check sum is 197.596576353043
@CHKSMG-I, List 129 Check sum is 490.726610096966
@CHKSMG-I, List 130 Check sum is 392.473157024925
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000170322900
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000026184809
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003748486122
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002223411770
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 3 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000209272-0.0009102670 4 25
T1 BB 0.0000239374 0.0007243210 4 34
T2 AA 0.0000003056-0.0001758001 5 3 34 8
T2 BB 0.0000004025-0.0002348642 4 3 34 7
T2 AB 0.0000003890-0.0014856913 4 3 7 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289929 a.u.
The BB contribution to the correlation energy is: -0.0124342 a.u.
The AB contribution to the correlation energy is: -0.1768904 a.u.
The total correlation energy is -0.218317493585 a.u.
Convergence information after 3 iterations:
Largest element of residual vector : -0.14856913E-02.
Largest element of DIIS residual : -0.11282527E-02.
W(mnij) AA contribution = 0.0039943110 a.u.
W(mnij) BB contribution = 0.0015557551 a.u.
W(mnij) AB contribution = 0.0366372188 a.u.
W(abef) AA contribution = 0.0046465804 a.u.
W(abef) BB contribution = 0.0019296226 a.u.
W(abef) AB contribution = 0.0456919002 a.u.
W(mbej) AA contribution = -0.0089253379 a.u.
W(mbej) BB contribution = -0.0032625769 a.u.
W(mbej) AB contribution = -0.1173210804 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.012693436064
@CHKSMG-I, List 108 Check sum is 7.099967720223
@CHKSMG-I, List 109 Check sum is 22.084753860649
@CHKSMG-I, List 110 Check sum is 23.774015690382
@CHKSMG-I, List 127 Check sum is 228.023760287613
@CHKSMG-I, List 128 Check sum is 197.626911088791
@CHKSMG-I, List 129 Check sum is 490.770406087615
@CHKSMG-I, List 130 Check sum is 392.689185571603
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000166004313
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000025004713
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003871722494
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002290010359
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 4 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000066691 0.0002088944 3 8
T1 BB 0.0000078400 0.0002678432 3 6
T2 AA 0.0000000767-0.0000732463 4 3 25 7
T2 BB 0.0000000836-0.0000420679 4 3 32 7
T2 AB 0.0000001837-0.0007969348 4 3 7 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289266 a.u.
The BB contribution to the correlation energy is: -0.0123989 a.u.
The AB contribution to the correlation energy is: -0.1774020 a.u.
The total correlation energy is -0.218727486424 a.u.
Convergence information after 4 iterations:
Largest element of residual vector : -0.79693482E-03.
Largest element of DIIS residual : -0.45727126E-03.
W(mnij) AA contribution = 0.0039871708 a.u.
W(mnij) BB contribution = 0.0015490395 a.u.
W(mnij) AB contribution = 0.0368787385 a.u.
W(abef) AA contribution = 0.0046376941 a.u.
W(abef) BB contribution = 0.0019258571 a.u.
W(abef) AB contribution = 0.0459201354 a.u.
W(mbej) AA contribution = -0.0089013143 a.u.
W(mbej) BB contribution = -0.0032460949 a.u.
W(mbej) AB contribution = -0.1182957709 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008297566432
@CHKSMG-I, List 108 Check sum is 7.100843246099
@CHKSMG-I, List 109 Check sum is 22.085070272025
@CHKSMG-I, List 110 Check sum is 23.771988403181
@CHKSMG-I, List 127 Check sum is 228.009090234212
@CHKSMG-I, List 128 Check sum is 197.627634649183
@CHKSMG-I, List 129 Check sum is 490.730590133424
@CHKSMG-I, List 130 Check sum is 392.754396918016
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000164962478
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024703154
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003923117443
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002317945915
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 5 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000023527 0.0001493387 4 25
T1 BB 0.0000020986 0.0000698434 3 5
T2 AA 0.0000000337 0.0000177129 5 3 34 8
T2 BB 0.0000000362-0.0000176297 4 3 34 6
T2 AB 0.0000000728-0.0003113493 4 4 32 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289118 a.u.
The BB contribution to the correlation energy is: -0.0123916 a.u.
The AB contribution to the correlation energy is: -0.1775157 a.u.
The total correlation energy is -0.218819145489 a.u.
Convergence information after 5 iterations:
Largest element of residual vector : -0.31134927E-03.
Largest element of DIIS residual : 0.14180044E-03.
Largest T1 amplitudes for spin case AA:
i a i a i a
-----------------------------------------------------------------------------
[ 4 25 ]-0.01432 [ 3 7 ]-0.00648 [ 2 7 ]-0.00619
[ 5 38 ] 0.00617 [ 3 13 ]-0.00570 [ 3 8 ] 0.00533
[ 3 6 ] 0.00475 [ 5 32 ]-0.00427 [ 4 26 ]-0.00410
[ 2 6 ]-0.00378 [ 5 33 ]-0.00371 [ 4 27 ] 0.00302
[ 3 10 ]-0.00239 [ 2 11 ]-0.00229 [ 5 41 ] 0.00218
-----------------------------------------------------------------------------
Norm of T1AA vector ( 77 symmetry allowed elements): 0.0236033780.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AA:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 25]-0.01842 [ 4 3 25 8] 0.01772 [ 5 3 33 10]-0.01622
[ 4 3 25 7]-0.01451 [ 5 3 34 7]-0.01374 [ 5 4 45 8]-0.01373
[ 5 4 32 25]-0.01316 [ 5 3 35 10]-0.01259 [ 4 3 26 10]-0.01132
[ 5 4 34 27]-0.01129 [ 5 3 34 10]-0.01124 [ 4 2 25 9]-0.01065
[ 5 4 45 11]-0.01062 [ 4 3 26 8] 0.01044 [ 4 3 25 13] 0.01006
-----------------------------------------------------------------------------
Norm of T2AA vector ( 2375 symmetry allowed elements): 0.0882808308.
-----------------------------------------------------------------------------
Largest T1 amplitudes for spin case BB:
i a i a i a
-----------------------------------------------------------------------------
[ 2 7 ] 0.00928 [ 4 38 ] 0.00813 [ 3 12 ]-0.00673
[ 3 7 ] 0.00589 [ 4 34 ] 0.00577 [ 3 5 ] 0.00565
[ 2 11 ] 0.00528 [ 3 9 ]-0.00486 [ 2 10 ] 0.00460
[ 2 12 ] 0.00456 [ 3 11 ] 0.00423 [ 2 15 ] 0.00303
[ 2 5 ] 0.00296 [ 4 41 ] 0.00277 [ 2 17 ] 0.00261
-----------------------------------------------------------------------------
Norm of T1BB vector ( 70 symmetry allowed elements): 0.0221990782.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case BB:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 4 3 33 9]-0.01625 [ 4 3 34 6]-0.01467 [ 4 3 35 9]-0.01220
[ 4 3 34 9]-0.01118 [ 4 3 32 6]-0.01035 [ 3 2 26 24]-0.01032
[ 4 2 45 24]-0.00957 [ 4 3 34 7] 0.00814 [ 4 2 34 8]-0.00709
[ 4 3 34 11]-0.00695 [ 3 2 8 7]-0.00666 [ 4 3 33 13]-0.00663
[ 4 3 35 13]-0.00658 [ 4 3 45 26]-0.00656 [ 3 2 26 25]-0.00650
-----------------------------------------------------------------------------
Norm of T2BB vector ( 1686 symmetry allowed elements): 0.0572162028.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 34]-0.03500 [ 3 3 8 7]-0.02539 [ 4 4 25 34]-0.02450
[ 3 4 8 34] 0.02315 [ 4 2 8 24]-0.02281 [ 4 3 25 6]-0.02269
[ 3 3 7 6]-0.02219 [ 5 3 34 7] 0.02139 [ 5 4 32 34]-0.02029
[ 3 3 33 33]-0.02008 [ 5 2 45 24]-0.02004 [ 3 3 8 6] 0.01996
[ 4 3 25 7] 0.01983 [ 5 4 34 32]-0.01960 [ 5 4 8 7]-0.01954
-----------------------------------------------------------------------------
Norm of T2AB vector ( 10858 symmetry allowed elements): 0.2357754205.
-----------------------------------------------------------------------------
W(mnij) AA contribution = 0.0039955266 a.u.
W(mnij) BB contribution = 0.0015521323 a.u.
W(mnij) AB contribution = 0.0369133853 a.u.
W(abef) AA contribution = 0.0046455587 a.u.
W(abef) BB contribution = 0.0019297631 a.u.
W(abef) AB contribution = 0.0459507807 a.u.
W(mbej) AA contribution = -0.0089288735 a.u.
W(mbej) BB contribution = -0.0032574650 a.u.
W(mbej) AB contribution = -0.1184853243 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008532998501
@CHKSMG-I, List 108 Check sum is 7.102069929129
@CHKSMG-I, List 109 Check sum is 22.086113487700
@CHKSMG-I, List 110 Check sum is 23.772960112561
@CHKSMG-I, List 127 Check sum is 228.014100447336
@CHKSMG-I, List 128 Check sum is 197.639495982121
@CHKSMG-I, List 129 Check sum is 490.721575394767
@CHKSMG-I, List 130 Check sum is 392.774833549760
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165007724
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024687572
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003941445569
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002328247557
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 6 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000009079 0.0000603296 4 25
T1 BB 0.0000011321-0.0000373929 3 6
T2 AA 0.0000000127 0.0000076296 4 3 25 6
T2 BB 0.0000000168-0.0000094441 4 3 34 6
T2 AB 0.0000000211 0.0000958160 4 3 8 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289203 a.u.
The BB contribution to the correlation energy is: -0.0123967 a.u.
The AB contribution to the correlation energy is: -0.1775209 a.u.
The total correlation energy is -0.218837938983 a.u.
Convergence information after 6 iterations:
Largest element of residual vector : 0.95815978E-04.
Largest element of DIIS residual : 0.73623215E-04.
W(mnij) AA contribution = 0.0039969131 a.u.
W(mnij) BB contribution = 0.0015531393 a.u.
W(mnij) AB contribution = 0.0369276281 a.u.
W(abef) AA contribution = 0.0046467606 a.u.
W(abef) BB contribution = 0.0019306324 a.u.
W(abef) AB contribution = 0.0459648294 a.u.
W(mbej) AA contribution = -0.0089336302 a.u.
W(mbej) BB contribution = -0.0032606029 a.u.
W(mbej) AB contribution = -0.1185519037 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008552049734
@CHKSMG-I, List 108 Check sum is 7.101934689640
@CHKSMG-I, List 109 Check sum is 22.085927100129
@CHKSMG-I, List 110 Check sum is 23.772830249499
@CHKSMG-I, List 127 Check sum is 228.014821665306
@CHKSMG-I, List 128 Check sum is 197.639112479973
@CHKSMG-I, List 129 Check sum is 490.723769057531
@CHKSMG-I, List 130 Check sum is 392.774470989481
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165059506
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024698660
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003948599058
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002332401046
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 7 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000003219 0.0000203877 4 25
T1 BB 0.0000005645-0.0000202741 3 5
T2 AA 0.0000000041 0.0000027712 4 3 25 6
T2 BB 0.0000000048 0.0000025447 4 3 32 7
T2 AB 0.0000000092 0.0000570284 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289223 a.u.
The BB contribution to the correlation energy is: -0.0123980 a.u.
The AB contribution to the correlation energy is: -0.1775240 a.u.
The total correlation energy is -0.218844368152 a.u.
Convergence information after 7 iterations:
Largest element of residual vector : 0.57028388E-04.
Largest element of DIIS residual : 0.38874967E-04.
W(mnij) AA contribution = 0.0039968553 a.u.
W(mnij) BB contribution = 0.0015532993 a.u.
W(mnij) AB contribution = 0.0369382143 a.u.
W(abef) AA contribution = 0.0046466210 a.u.
W(abef) BB contribution = 0.0019306836 a.u.
W(abef) AB contribution = 0.0459740738 a.u.
W(mbej) AA contribution = -0.0089336216 a.u.
W(mbej) BB contribution = -0.0032610678 a.u.
W(mbej) AB contribution = -0.1185963908 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008646186779
@CHKSMG-I, List 108 Check sum is 7.101854080936
@CHKSMG-I, List 109 Check sum is 22.085928140688
@CHKSMG-I, List 110 Check sum is 23.772816244936
@CHKSMG-I, List 127 Check sum is 228.015372241547
@CHKSMG-I, List 128 Check sum is 197.638531249790
@CHKSMG-I, List 129 Check sum is 490.726283900977
@CHKSMG-I, List 130 Check sum is 392.773829132655
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165064057
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024701915
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003951790348
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002334287230
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 8 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000799 0.0000035816 3 6
T1 BB 0.0000002629-0.0000158610 3 5
T2 AA 0.0000000021 0.0000011466 5 3 34 7
T2 BB 0.0000000022 0.0000012945 4 3 34 6
T2 AB 0.0000000035 0.0000287380 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289226 a.u.
The BB contribution to the correlation energy is: -0.0123983 a.u.
The AB contribution to the correlation energy is: -0.1775274 a.u.
The total correlation energy is -0.218848265129 a.u.
Convergence information after 8 iterations:
Largest element of residual vector : 0.28738009E-04.
Largest element of DIIS residual : 0.19931609E-04.
W(mnij) AA contribution = 0.0039965737 a.u.
W(mnij) BB contribution = 0.0015531871 a.u.
W(mnij) AB contribution = 0.0369384152 a.u.
W(abef) AA contribution = 0.0046464331 a.u.
W(abef) BB contribution = 0.0019305673 a.u.
W(abef) AB contribution = 0.0459740848 a.u.
W(mbej) AA contribution = -0.0089328937 a.u.
W(mbej) BB contribution = -0.0032607269 a.u.
W(mbej) AB contribution = -0.1185974591 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008662196007
@CHKSMG-I, List 108 Check sum is 7.101792589028
@CHKSMG-I, List 109 Check sum is 22.085869957777
@CHKSMG-I, List 110 Check sum is 23.772747979925
@CHKSMG-I, List 127 Check sum is 228.015595979260
@CHKSMG-I, List 128 Check sum is 197.638075099106
@CHKSMG-I, List 129 Check sum is 490.727009035272
@CHKSMG-I, List 130 Check sum is 392.772799956530
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165050690
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024700169
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003952905009
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002334916888
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 9 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000774 0.0000052714 3 6
T1 BB 0.0000000849-0.0000046551 3 5
T2 AA 0.0000000006 0.0000003756 4 3 28 6
T2 BB 0.0000000010-0.0000007414 4 3 34 5
T2 AB 0.0000000020 0.0000165992 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775278 a.u.
The total correlation energy is -0.218848276315 a.u.
Convergence information after 9 iterations:
Largest element of residual vector : 0.16599165E-04.
Largest element of DIIS residual : 0.77511386E-05.
W(mnij) AA contribution = 0.0039965888 a.u.
W(mnij) BB contribution = 0.0015531456 a.u.
W(mnij) AB contribution = 0.0369390826 a.u.
W(abef) AA contribution = 0.0046464575 a.u.
W(abef) BB contribution = 0.0019305402 a.u.
W(abef) AB contribution = 0.0459745684 a.u.
W(mbej) AA contribution = -0.0089329915 a.u.
W(mbej) BB contribution = -0.0032606491 a.u.
W(mbej) AB contribution = -0.1186010965 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008679137212
@CHKSMG-I, List 108 Check sum is 7.101797235309
@CHKSMG-I, List 109 Check sum is 22.085886991225
@CHKSMG-I, List 110 Check sum is 23.772748132374
@CHKSMG-I, List 127 Check sum is 228.015817937695
@CHKSMG-I, List 128 Check sum is 197.638118599594
@CHKSMG-I, List 129 Check sum is 490.727153728072
@CHKSMG-I, List 130 Check sum is 392.772763076254
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165047291
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024698808
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953460746
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335212661
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 10 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000463 0.0000028935 3 6
T1 BB 0.0000000215 0.0000008071 4 32
T2 AA 0.0000000004 0.0000003716 4 3 25 6
T2 BB 0.0000000003 0.0000001159 3 2 25 24
T2 AB 0.0000000008 0.0000051185 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775280 a.u.
The total correlation energy is -0.218848501911 a.u.
Convergence information after 10 iterations:
Largest element of residual vector : 0.51184738E-05.
Largest element of DIIS residual : 0.29491935E-05.
Largest T1 amplitudes for spin case AA:
i a i a i a
-----------------------------------------------------------------------------
[ 4 25 ]-0.01417 [ 3 7 ]-0.00653 [ 2 7 ]-0.00618
[ 5 38 ] 0.00618 [ 3 13 ]-0.00570 [ 3 8 ] 0.00536
[ 3 6 ] 0.00479 [ 5 32 ]-0.00430 [ 4 26 ]-0.00409
[ 2 6 ]-0.00376 [ 5 33 ]-0.00371 [ 4 27 ] 0.00305
[ 3 10 ]-0.00241 [ 2 11 ]-0.00228 [ 5 34 ]-0.00218
-----------------------------------------------------------------------------
Norm of T1AA vector ( 77 symmetry allowed elements): 0.0235432837.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AA:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 25]-0.01843 [ 4 3 25 8] 0.01774 [ 5 3 33 10]-0.01623
[ 4 3 25 7]-0.01450 [ 5 3 34 7]-0.01375 [ 5 4 45 8]-0.01373
[ 5 4 32 25]-0.01316 [ 5 3 35 10]-0.01259 [ 4 3 26 10]-0.01132
[ 5 4 34 27]-0.01130 [ 5 3 34 10]-0.01124 [ 4 2 25 9]-0.01064
[ 5 4 45 11]-0.01062 [ 4 3 26 8] 0.01045 [ 4 3 25 13] 0.01006
-----------------------------------------------------------------------------
Norm of T2AA vector ( 2375 symmetry allowed elements): 0.0882921902.
-----------------------------------------------------------------------------
Largest T1 amplitudes for spin case BB:
i a i a i a
-----------------------------------------------------------------------------
[ 2 7 ] 0.00924 [ 4 38 ] 0.00812 [ 3 12 ]-0.00674
[ 3 7 ] 0.00582 [ 4 34 ] 0.00572 [ 3 5 ] 0.00557
[ 2 11 ] 0.00528 [ 3 9 ]-0.00488 [ 2 10 ] 0.00459
[ 2 12 ] 0.00456 [ 3 11 ] 0.00421 [ 2 15 ] 0.00303
[ 2 5 ] 0.00291 [ 4 41 ] 0.00277 [ 2 17 ] 0.00261
-----------------------------------------------------------------------------
Norm of T1BB vector ( 70 symmetry allowed elements): 0.0221115960.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case BB:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 4 3 33 9]-0.01625 [ 4 3 34 6]-0.01468 [ 4 3 35 9]-0.01220
[ 4 3 34 9]-0.01118 [ 4 3 32 6]-0.01036 [ 3 2 26 24]-0.01032
[ 4 2 45 24]-0.00958 [ 4 3 34 7] 0.00815 [ 4 2 34 8]-0.00709
[ 4 3 34 11]-0.00695 [ 3 2 8 7]-0.00666 [ 4 3 33 13]-0.00662
[ 4 3 35 13]-0.00657 [ 4 3 45 26]-0.00656 [ 3 2 26 25]-0.00651
-----------------------------------------------------------------------------
Norm of T2BB vector ( 1686 symmetry allowed elements): 0.0572349379.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 34]-0.03499 [ 3 3 8 7]-0.02537 [ 4 4 25 34]-0.02447
[ 3 4 8 34] 0.02315 [ 4 2 8 24]-0.02284 [ 4 3 25 6]-0.02267
[ 3 3 7 6]-0.02221 [ 5 3 34 7] 0.02137 [ 5 4 32 34]-0.02029
[ 3 3 33 33]-0.02008 [ 5 2 45 24]-0.02005 [ 3 3 8 6] 0.01997
[ 4 3 25 7] 0.01980 [ 5 4 34 32]-0.01959 [ 5 4 8 7]-0.01956
-----------------------------------------------------------------------------
Norm of T2AB vector ( 10858 symmetry allowed elements): 0.2358709728.
-----------------------------------------------------------------------------
W(mnij) AA contribution = 0.0039965988 a.u.
W(mnij) BB contribution = 0.0015531343 a.u.
W(mnij) AB contribution = 0.0369387220 a.u.
W(abef) AA contribution = 0.0046464613 a.u.
W(abef) BB contribution = 0.0019305322 a.u.
W(abef) AB contribution = 0.0459742790 a.u.
W(mbej) AA contribution = -0.0089330119 a.u.
W(mbej) BB contribution = -0.0032606234 a.u.
W(mbej) AB contribution = -0.1185997406 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677762667
@CHKSMG-I, List 108 Check sum is 7.101800361744
@CHKSMG-I, List 109 Check sum is 22.085882773159
@CHKSMG-I, List 110 Check sum is 23.772743329279
@CHKSMG-I, List 127 Check sum is 228.015882238498
@CHKSMG-I, List 128 Check sum is 197.638140106961
@CHKSMG-I, List 129 Check sum is 490.727133863747
@CHKSMG-I, List 130 Check sum is 392.772775144619
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165046095
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024698154
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953674460
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335312795
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 11 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000215 0.0000014654 3 6
T1 BB 0.0000000143 0.0000007098 3 5
T2 AA 0.0000000003 0.0000003012 4 3 25 6
T2 BB 0.0000000002-0.0000001316 4 3 34 6
T2 AB 0.0000000004 0.0000029763 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775280 a.u.
The total correlation energy is -0.218848458041 a.u.
Convergence information after 11 iterations:
Largest element of residual vector : 0.29762565E-05.
Largest element of DIIS residual : 0.11423481E-05.
W(mnij) AA contribution = 0.0039966278 a.u.
W(mnij) BB contribution = 0.0015531417 a.u.
W(mnij) AB contribution = 0.0369388729 a.u.
W(abef) AA contribution = 0.0046464782 a.u.
W(abef) BB contribution = 0.0019305395 a.u.
W(abef) AB contribution = 0.0459744612 a.u.
W(mbej) AA contribution = -0.0089330795 a.u.
W(mbej) BB contribution = -0.0032606469 a.u.
W(mbej) AB contribution = -0.1186003447 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008676605296
@CHKSMG-I, List 108 Check sum is 7.101802266062
@CHKSMG-I, List 109 Check sum is 22.085884075170
@CHKSMG-I, List 110 Check sum is 23.772743015092
@CHKSMG-I, List 127 Check sum is 228.015902090781
@CHKSMG-I, List 128 Check sum is 197.638131605843
@CHKSMG-I, List 129 Check sum is 490.727147704373
@CHKSMG-I, List 130 Check sum is 392.772815530310
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165046733
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024698011
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953796589
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335369980
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 12 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000042 0.0000003005 3 6
T1 BB 0.0000000112 0.0000007474 3 5
T2 AA 0.0000000001 0.0000000490 4 3 25 6
T2 BB 0.0000000001 0.0000000572 4 3 34 5
T2 AB 0.0000000001 0.0000006084 4 4 32 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848554194 a.u.
Convergence information after 12 iterations:
Largest element of residual vector : 0.74735623E-06.
Largest element of DIIS residual : 0.59141254E-06.
W(mnij) AA contribution = 0.0039966268 a.u.
W(mnij) BB contribution = 0.0015531429 a.u.
W(mnij) AB contribution = 0.0369387814 a.u.
W(abef) AA contribution = 0.0046464769 a.u.
W(abef) BB contribution = 0.0019305405 a.u.
W(abef) AB contribution = 0.0459743825 a.u.
W(mbej) AA contribution = -0.0089330734 a.u.
W(mbej) BB contribution = -0.0032606486 a.u.
W(mbej) AB contribution = -0.1185999256 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008676824013
@CHKSMG-I, List 108 Check sum is 7.101802951717
@CHKSMG-I, List 109 Check sum is 22.085882950664
@CHKSMG-I, List 110 Check sum is 23.772743573597
@CHKSMG-I, List 127 Check sum is 228.015904446068
@CHKSMG-I, List 128 Check sum is 197.638141456705
@CHKSMG-I, List 129 Check sum is 490.727147023075
@CHKSMG-I, List 130 Check sum is 392.772828446376
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165046248
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697925
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953840130
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335387870
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 13 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000012 0.0000000404 4 25
T1 BB 0.0000000042 0.0000002770 3 5
T2 AA 0.0000000000 0.0000000346 4 3 25 6
T2 BB 0.0000000000-0.0000000187 4 3 34 7
T2 AB 0.0000000001 0.0000004666 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848542176 a.u.
Convergence information after 13 iterations:
Largest element of residual vector : 0.46663558E-06.
Largest element of DIIS residual : 0.18345542E-06.
W(mnij) AA contribution = 0.0039966268 a.u.
W(mnij) BB contribution = 0.0015531425 a.u.
W(mnij) AB contribution = 0.0369388186 a.u.
W(abef) AA contribution = 0.0046464773 a.u.
W(abef) BB contribution = 0.0019305404 a.u.
W(abef) AB contribution = 0.0459744187 a.u.
W(mbej) AA contribution = -0.0089330739 a.u.
W(mbej) BB contribution = -0.0032606478 a.u.
W(mbej) AB contribution = -0.1186000843 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008676970922
@CHKSMG-I, List 108 Check sum is 7.101802942476
@CHKSMG-I, List 109 Check sum is 22.085883325772
@CHKSMG-I, List 110 Check sum is 23.772743622867
@CHKSMG-I, List 127 Check sum is 228.015906672798
@CHKSMG-I, List 128 Check sum is 197.638142449295
@CHKSMG-I, List 129 Check sum is 490.727151482639
@CHKSMG-I, List 130 Check sum is 392.772838091599
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045924
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697861
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953867471
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335399776
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 14 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000006-0.0000000199 3 7
T1 BB 0.0000000025 0.0000001604 3 5
T2 AA 0.0000000000 0.0000000178 5 3 34 7
T2 BB 0.0000000000-0.0000000107 4 3 34 7
T2 AB 0.0000000000 0.0000000518 4 4 32 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848556702 a.u.
Convergence information after 14 iterations:
Largest element of residual vector : 0.16039640E-06.
Largest element of DIIS residual : 0.72023723E-07.
W(mnij) AA contribution = 0.0039966247 a.u.
W(mnij) BB contribution = 0.0015531415 a.u.
W(mnij) AB contribution = 0.0369388269 a.u.
W(abef) AA contribution = 0.0046464756 a.u.
W(abef) BB contribution = 0.0019305393 a.u.
W(abef) AB contribution = 0.0459744268 a.u.
W(mbej) AA contribution = -0.0089330682 a.u.
W(mbej) BB contribution = -0.0032606447 a.u.
W(mbej) AB contribution = -0.1186001162 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677215530
@CHKSMG-I, List 108 Check sum is 7.101803057202
@CHKSMG-I, List 109 Check sum is 22.085883528032
@CHKSMG-I, List 110 Check sum is 23.772743876665
@CHKSMG-I, List 127 Check sum is 228.015907355971
@CHKSMG-I, List 128 Check sum is 197.638144889404
@CHKSMG-I, List 129 Check sum is 490.727152949295
@CHKSMG-I, List 130 Check sum is 392.772844750413
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045604
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697807
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953881163
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335405437
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 15 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000004-0.0000000282 3 6
T1 BB 0.0000000007 0.0000000357 3 5
T2 AA 0.0000000000 0.0000000060 5 3 34 7
T2 BB 0.0000000000-0.0000000047 4 3 32 7
T2 AB 0.0000000000-0.0000000192 4 3 7 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848561460 a.u.
Convergence information after 15 iterations:
Largest element of residual vector : 0.35710593E-07.
Largest element of DIIS residual : -0.25863032E-07.
Largest T1 amplitudes for spin case AA:
i a i a i a
-----------------------------------------------------------------------------
[ 4 25 ]-0.01417 [ 3 7 ]-0.00653 [ 2 7 ]-0.00618
[ 5 38 ] 0.00618 [ 3 13 ]-0.00570 [ 3 8 ] 0.00536
[ 3 6 ] 0.00480 [ 5 32 ]-0.00430 [ 4 26 ]-0.00409
[ 2 6 ]-0.00376 [ 5 33 ]-0.00371 [ 4 27 ] 0.00305
[ 3 10 ]-0.00241 [ 2 11 ]-0.00228 [ 5 34 ]-0.00219
-----------------------------------------------------------------------------
Norm of T1AA vector ( 77 symmetry allowed elements): 0.0235453177.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AA:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 25]-0.01843 [ 4 3 25 8] 0.01774 [ 5 3 33 10]-0.01623
[ 4 3 25 7]-0.01450 [ 5 3 34 7]-0.01375 [ 5 4 45 8]-0.01373
[ 5 4 32 25]-0.01316 [ 5 3 35 10]-0.01259 [ 4 3 26 10]-0.01132
[ 5 4 34 27]-0.01130 [ 5 3 34 10]-0.01124 [ 4 2 25 9]-0.01064
[ 5 4 45 11]-0.01062 [ 4 3 26 8] 0.01045 [ 4 3 25 13] 0.01006
-----------------------------------------------------------------------------
Norm of T2AA vector ( 2375 symmetry allowed elements): 0.0882925049.
-----------------------------------------------------------------------------
Largest T1 amplitudes for spin case BB:
i a i a i a
-----------------------------------------------------------------------------
[ 2 7 ] 0.00924 [ 4 38 ] 0.00812 [ 3 12 ]-0.00674
[ 3 7 ] 0.00582 [ 4 34 ] 0.00572 [ 3 5 ] 0.00557
[ 2 11 ] 0.00528 [ 3 9 ]-0.00488 [ 2 10 ] 0.00459
[ 2 12 ] 0.00456 [ 3 11 ] 0.00421 [ 2 15 ] 0.00303
[ 2 5 ] 0.00291 [ 4 41 ] 0.00277 [ 2 17 ] 0.00261
-----------------------------------------------------------------------------
Norm of T1BB vector ( 70 symmetry allowed elements): 0.0221125124.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case BB:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 4 3 33 9]-0.01625 [ 4 3 34 6]-0.01468 [ 4 3 35 9]-0.01220
[ 4 3 34 9]-0.01118 [ 4 3 32 6]-0.01036 [ 3 2 26 24]-0.01032
[ 4 2 45 24]-0.00958 [ 4 3 34 7] 0.00815 [ 4 2 34 8]-0.00709
[ 4 3 34 11]-0.00695 [ 3 2 8 7]-0.00666 [ 4 3 33 13]-0.00662
[ 4 3 35 13]-0.00657 [ 4 3 45 26]-0.00656 [ 3 2 26 25]-0.00651
-----------------------------------------------------------------------------
Norm of T2BB vector ( 1686 symmetry allowed elements): 0.0572350522.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 34]-0.03499 [ 3 3 8 7]-0.02537 [ 4 4 25 34]-0.02447
[ 3 4 8 34] 0.02315 [ 4 2 8 24]-0.02284 [ 4 3 25 6]-0.02267
[ 3 3 7 6]-0.02221 [ 5 3 34 7] 0.02137 [ 5 4 32 34]-0.02029
[ 3 3 33 33]-0.02008 [ 5 2 45 24]-0.02005 [ 3 3 8 6] 0.01997
[ 4 3 25 7] 0.01980 [ 5 4 34 32]-0.01959 [ 5 4 8 7]-0.01956
-----------------------------------------------------------------------------
Norm of T2AB vector ( 10858 symmetry allowed elements): 0.2358713429.
-----------------------------------------------------------------------------
W(mnij) AA contribution = 0.0039966239 a.u.
W(mnij) BB contribution = 0.0015531410 a.u.
W(mnij) AB contribution = 0.0369388335 a.u.
W(abef) AA contribution = 0.0046464749 a.u.
W(abef) BB contribution = 0.0019305388 a.u.
W(abef) AB contribution = 0.0459744337 a.u.
W(mbej) AA contribution = -0.0089330658 a.u.
W(mbej) BB contribution = -0.0032606432 a.u.
W(mbej) AB contribution = -0.1186001423 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677201404
@CHKSMG-I, List 108 Check sum is 7.101802988097
@CHKSMG-I, List 109 Check sum is 22.085883478966
@CHKSMG-I, List 110 Check sum is 23.772743780364
@CHKSMG-I, List 127 Check sum is 228.015906235627
@CHKSMG-I, List 128 Check sum is 197.638144879922
@CHKSMG-I, List 129 Check sum is 490.727151674314
@CHKSMG-I, List 130 Check sum is 392.772847097472
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045417
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697775
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953888597
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335408330
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 16 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000002-0.0000000112 3 7
T1 BB 0.0000000003 0.0000000139 3 5
T2 AA 0.0000000000 0.0000000035 5 3 34 7
T2 BB 0.0000000000-0.0000000018 4 3 32 7
T2 AB 0.0000000000 0.0000000263 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848564633 a.u.
Convergence information after 16 iterations:
Largest element of residual vector : 0.26256035E-07.
Largest element of DIIS residual : -0.88307490E-08.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531407 a.u.
W(mnij) AB contribution = 0.0369388390 a.u.
W(abef) AA contribution = 0.0046464747 a.u.
W(abef) BB contribution = 0.0019305386 a.u.
W(abef) AB contribution = 0.0459744391 a.u.
W(mbej) AA contribution = -0.0089330652 a.u.
W(mbej) BB contribution = -0.0032606426 a.u.
W(mbej) AB contribution = -0.1186001649 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677226288
@CHKSMG-I, List 108 Check sum is 7.101803007474
@CHKSMG-I, List 109 Check sum is 22.085883554872
@CHKSMG-I, List 110 Check sum is 23.772743795732
@CHKSMG-I, List 127 Check sum is 228.015906237675
@CHKSMG-I, List 128 Check sum is 197.638145198513
@CHKSMG-I, List 129 Check sum is 490.727151436628
@CHKSMG-I, List 130 Check sum is 392.772849155361
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045321
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697757
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953892879
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335409973
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 17 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000001-0.0000000057 3 7
T1 BB 0.0000000001 0.0000000050 3 6
T2 AA 0.0000000000-0.0000000016 4 3 25 7
T2 BB 0.0000000000-0.0000000010 4 3 32 7
T2 AB 0.0000000000-0.0000000066 4 3 7 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848567189 a.u.
Convergence information after 17 iterations:
Largest element of residual vector : -0.65837666E-08.
Largest element of DIIS residual : 0.34934972E-08.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531406 a.u.
W(mnij) AB contribution = 0.0369388408 a.u.
W(abef) AA contribution = 0.0046464747 a.u.
W(abef) BB contribution = 0.0019305385 a.u.
W(abef) AB contribution = 0.0459744408 a.u.
W(mbej) AA contribution = -0.0089330652 a.u.
W(mbej) BB contribution = -0.0032606423 a.u.
W(mbej) AB contribution = -0.1186001721 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677198829
@CHKSMG-I, List 108 Check sum is 7.101803001638
@CHKSMG-I, List 109 Check sum is 22.085883551908
@CHKSMG-I, List 110 Check sum is 23.772743758034
@CHKSMG-I, List 127 Check sum is 228.015905999267
@CHKSMG-I, List 128 Check sum is 197.638145183128
@CHKSMG-I, List 129 Check sum is 490.727150733008
@CHKSMG-I, List 130 Check sum is 392.772849914874
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045270
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697748
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953895175
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335410793
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 18 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000001-0.0000000031 3 7
T1 BB 0.0000000001 0.0000000025 3 6
T2 AA 0.0000000000 0.0000000011 5 3 34 7
T2 BB 0.0000000000-0.0000000006 4 3 34 7
T2 AB 0.0000000000 0.0000000057 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848568150 a.u.
Convergence information after 18 iterations:
Largest element of residual vector : 0.57059802E-08.
Largest element of DIIS residual : -0.17523846E-08.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531406 a.u.
W(mnij) AB contribution = 0.0369388425 a.u.
W(abef) AA contribution = 0.0046464746 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744424 a.u.
W(mbej) AA contribution = -0.0089330651 a.u.
W(mbej) BB contribution = -0.0032606421 a.u.
W(mbej) AB contribution = -0.1186001787 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677183491
@CHKSMG-I, List 108 Check sum is 7.101803016921
@CHKSMG-I, List 109 Check sum is 22.085883579179
@CHKSMG-I, List 110 Check sum is 23.772743753114
@CHKSMG-I, List 127 Check sum is 228.015905994123
@CHKSMG-I, List 128 Check sum is 197.638145278977
@CHKSMG-I, List 129 Check sum is 490.727150391356
@CHKSMG-I, List 130 Check sum is 392.772850688361
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045241
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697742
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953896509
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411264
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 19 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000 0.0000000007 3 6
T1 BB 0.0000000000-0.0000000009 3 5
T2 AA 0.0000000000-0.0000000002 5 3 34 6
T2 BB 0.0000000000-0.0000000002 4 3 34 5
T2 AB 0.0000000000-0.0000000020 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848568911 a.u.
Convergence information after 19 iterations:
Largest element of residual vector : -0.20135169E-08.
Largest element of DIIS residual : 0.72273936E-09.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531406 a.u.
W(mnij) AB contribution = 0.0369388421 a.u.
W(abef) AA contribution = 0.0046464746 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744420 a.u.
W(mbej) AA contribution = -0.0089330651 a.u.
W(mbej) BB contribution = -0.0032606421 a.u.
W(mbej) AB contribution = -0.1186001770 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677192226
@CHKSMG-I, List 108 Check sum is 7.101803009898
@CHKSMG-I, List 109 Check sum is 22.085883566624
@CHKSMG-I, List 110 Check sum is 23.772743749504
@CHKSMG-I, List 127 Check sum is 228.015905964689
@CHKSMG-I, List 128 Check sum is 197.638145298600
@CHKSMG-I, List 129 Check sum is 490.727150361850
@CHKSMG-I, List 130 Check sum is 392.772850588498
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045225
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697740
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953897131
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411454
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 20 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000-0.0000000015 3 7
T1 BB 0.0000000000 0.0000000010 3 6
T2 AA 0.0000000000 0.0000000007 5 3 34 7
T2 BB 0.0000000000-0.0000000003 4 3 34 7
T2 AB 0.0000000000 0.0000000034 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848568850 a.u.
Convergence information after 20 iterations:
Largest element of residual vector : 0.34069465E-08.
Largest element of DIIS residual : 0.37194049E-09.
Largest T1 amplitudes for spin case AA:
i a i a i a
-----------------------------------------------------------------------------
[ 4 25 ]-0.01417 [ 3 7 ]-0.00653 [ 2 7 ]-0.00618
[ 5 38 ] 0.00618 [ 3 13 ]-0.00570 [ 3 8 ] 0.00536
[ 3 6 ] 0.00480 [ 5 32 ]-0.00430 [ 4 26 ]-0.00409
[ 2 6 ]-0.00376 [ 5 33 ]-0.00371 [ 4 27 ] 0.00305
[ 3 10 ]-0.00241 [ 2 11 ]-0.00228 [ 5 34 ]-0.00219
-----------------------------------------------------------------------------
Norm of T1AA vector ( 77 symmetry allowed elements): 0.0235453475.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AA:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 25]-0.01843 [ 4 3 25 8] 0.01774 [ 5 3 33 10]-0.01623
[ 4 3 25 7]-0.01450 [ 5 3 34 7]-0.01375 [ 5 4 45 8]-0.01373
[ 5 4 32 25]-0.01316 [ 5 3 35 10]-0.01259 [ 4 3 26 10]-0.01132
[ 5 4 34 27]-0.01130 [ 5 3 34 10]-0.01124 [ 4 2 25 9]-0.01064
[ 5 4 45 11]-0.01062 [ 4 3 26 8] 0.01045 [ 4 3 25 13] 0.01006
-----------------------------------------------------------------------------
Norm of T2AA vector ( 2375 symmetry allowed elements): 0.0882925023.
-----------------------------------------------------------------------------
Largest T1 amplitudes for spin case BB:
i a i a i a
-----------------------------------------------------------------------------
[ 2 7 ] 0.00924 [ 4 38 ] 0.00812 [ 3 12 ]-0.00674
[ 3 7 ] 0.00582 [ 4 34 ] 0.00572 [ 3 5 ] 0.00557
[ 2 11 ] 0.00528 [ 3 9 ]-0.00488 [ 2 10 ] 0.00459
[ 2 12 ] 0.00456 [ 3 11 ] 0.00421 [ 2 15 ] 0.00303
[ 2 5 ] 0.00291 [ 4 41 ] 0.00277 [ 2 17 ] 0.00261
-----------------------------------------------------------------------------
Norm of T1BB vector ( 70 symmetry allowed elements): 0.0221125387.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case BB:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 4 3 33 9]-0.01625 [ 4 3 34 6]-0.01468 [ 4 3 35 9]-0.01220
[ 4 3 34 9]-0.01118 [ 4 3 32 6]-0.01036 [ 3 2 26 24]-0.01032
[ 4 2 45 24]-0.00958 [ 4 3 34 7] 0.00815 [ 4 2 34 8]-0.00709
[ 4 3 34 11]-0.00695 [ 3 2 8 7]-0.00666 [ 4 3 33 13]-0.00662
[ 4 3 35 13]-0.00657 [ 4 3 45 26]-0.00656 [ 3 2 26 25]-0.00651
-----------------------------------------------------------------------------
Norm of T2BB vector ( 1686 symmetry allowed elements): 0.0572350444.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 34]-0.03499 [ 3 3 8 7]-0.02537 [ 4 4 25 34]-0.02447
[ 3 4 8 34] 0.02315 [ 4 2 8 24]-0.02284 [ 4 3 25 6]-0.02267
[ 3 3 7 6]-0.02221 [ 5 3 34 7] 0.02137 [ 5 4 32 34]-0.02029
[ 3 3 33 33]-0.02008 [ 5 2 45 24]-0.02005 [ 3 3 8 6] 0.01997
[ 4 3 25 7] 0.01980 [ 5 4 34 32]-0.01959 [ 5 4 8 7]-0.01956
-----------------------------------------------------------------------------
Norm of T2AB vector ( 10858 symmetry allowed elements): 0.2358713774.
-----------------------------------------------------------------------------
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388424 a.u.
W(abef) AA contribution = 0.0046464746 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744423 a.u.
W(mbej) AA contribution = -0.0089330651 a.u.
W(mbej) BB contribution = -0.0032606421 a.u.
W(mbej) AB contribution = -0.1186001783 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677191754
@CHKSMG-I, List 108 Check sum is 7.101803008975
@CHKSMG-I, List 109 Check sum is 22.085883570055
@CHKSMG-I, List 110 Check sum is 23.772743745952
@CHKSMG-I, List 127 Check sum is 228.015905956637
@CHKSMG-I, List 128 Check sum is 197.638145304381
@CHKSMG-I, List 129 Check sum is 490.727150308804
@CHKSMG-I, List 130 Check sum is 392.772850706307
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045215
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697738
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953897513
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411574
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 21 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000-0.0000000012 3 7
T1 BB 0.0000000000 0.0000000007 3 6
T2 AA 0.0000000000 0.0000000007 5 3 34 7
T2 BB 0.0000000000-0.0000000003 4 3 34 7
T2 AB 0.0000000000 0.0000000022 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569002 a.u.
Convergence information after 21 iterations:
Largest element of residual vector : 0.21988830E-08.
Largest element of DIIS residual : -0.11514865E-08.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388424 a.u.
W(abef) AA contribution = 0.0046464746 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744423 a.u.
W(mbej) AA contribution = -0.0089330651 a.u.
W(mbej) BB contribution = -0.0032606421 a.u.
W(mbej) AB contribution = -0.1186001784 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677195085
@CHKSMG-I, List 108 Check sum is 7.101803005893
@CHKSMG-I, List 109 Check sum is 22.085883568114
@CHKSMG-I, List 110 Check sum is 23.772743745107
@CHKSMG-I, List 127 Check sum is 228.015905940987
@CHKSMG-I, List 128 Check sum is 197.638145313519
@CHKSMG-I, List 129 Check sum is 490.727150306101
@CHKSMG-I, List 130 Check sum is 392.772850721842
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045209
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697737
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953897718
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411636
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 22 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000-0.0000000016 3 7
T1 BB 0.0000000000-0.0000000010 3 5
T2 AA 0.0000000000 0.0000000009 5 3 34 7
T2 BB 0.0000000000-0.0000000004 4 3 34 7
T2 AB 0.0000000000 0.0000000021 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569035 a.u.
Convergence information after 22 iterations:
Largest element of residual vector : 0.21032386E-08.
Largest element of DIIS residual : 0.37485559E-09.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388425 a.u.
W(abef) AA contribution = 0.0046464746 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744423 a.u.
W(mbej) AA contribution = -0.0089330651 a.u.
W(mbej) BB contribution = -0.0032606421 a.u.
W(mbej) AB contribution = -0.1186001786 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677195270
@CHKSMG-I, List 108 Check sum is 7.101803004862
@CHKSMG-I, List 109 Check sum is 22.085883567929
@CHKSMG-I, List 110 Check sum is 23.772743743305
@CHKSMG-I, List 127 Check sum is 228.015905939804
@CHKSMG-I, List 128 Check sum is 197.638145308707
@CHKSMG-I, List 129 Check sum is 490.727150294897
@CHKSMG-I, List 130 Check sum is 392.772850721486
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045206
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697737
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953897834
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411668
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 23 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000-0.0000000017 3 7
T1 BB 0.0000000000 0.0000000011 3 6
T2 AA 0.0000000000 0.0000000009 5 3 34 7
T2 BB 0.0000000000-0.0000000004 4 3 34 7
T2 AB 0.0000000000 0.0000000026 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569057 a.u.
Convergence information after 23 iterations:
Largest element of residual vector : 0.25939584E-08.
Largest element of DIIS residual : 0.33392002E-09.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388425 a.u.
W(abef) AA contribution = 0.0046464746 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744423 a.u.
W(mbej) AA contribution = -0.0089330651 a.u.
W(mbej) BB contribution = -0.0032606421 a.u.
W(mbej) AB contribution = -0.1186001785 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677196288
@CHKSMG-I, List 108 Check sum is 7.101803004001
@CHKSMG-I, List 109 Check sum is 22.085883567382
@CHKSMG-I, List 110 Check sum is 23.772743743045
@CHKSMG-I, List 127 Check sum is 228.015905936112
@CHKSMG-I, List 128 Check sum is 197.638145312363
@CHKSMG-I, List 129 Check sum is 490.727150291944
@CHKSMG-I, List 130 Check sum is 392.772850723163
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045204
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697736
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953897897
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411685
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 24 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000-0.0000000018 3 7
T1 BB 0.0000000000 0.0000000011 3 6
T2 AA 0.0000000000 0.0000000010 5 3 34 7
T2 BB 0.0000000000-0.0000000004 4 3 34 7
T2 AB 0.0000000000 0.0000000027 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569060 a.u.
Convergence information after 24 iterations:
Largest element of residual vector : 0.27106027E-08.
Largest element of DIIS residual : 0.30717708E-09.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388427 a.u.
W(abef) AA contribution = 0.0046464746 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744425 a.u.
W(mbej) AA contribution = -0.0089330650 a.u.
W(mbej) BB contribution = -0.0032606420 a.u.
W(mbej) AB contribution = -0.1186001793 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677194619
@CHKSMG-I, List 108 Check sum is 7.101803005359
@CHKSMG-I, List 109 Check sum is 22.085883570779
@CHKSMG-I, List 110 Check sum is 23.772743742907
@CHKSMG-I, List 127 Check sum is 228.015905936062
@CHKSMG-I, List 128 Check sum is 197.638145314409
@CHKSMG-I, List 129 Check sum is 490.727150275509
@CHKSMG-I, List 130 Check sum is 392.772850788982
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045203
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697736
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953897952
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411704
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 25 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000-0.0000000015 3 7
T1 BB 0.0000000000 0.0000000009 3 6
T2 AA 0.0000000000 0.0000000008 5 3 34 7
T2 BB 0.0000000000-0.0000000004 4 3 34 7
T2 AB 0.0000000000 0.0000000016 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569134 a.u.
Convergence information after 25 iterations:
Largest element of residual vector : 0.16035230E-08.
Largest element of DIIS residual : 0.23611138E-09.
Largest T1 amplitudes for spin case AA:
i a i a i a
-----------------------------------------------------------------------------
[ 4 25 ]-0.01417 [ 3 7 ]-0.00653 [ 2 7 ]-0.00618
[ 5 38 ] 0.00618 [ 3 13 ]-0.00570 [ 3 8 ] 0.00536
[ 3 6 ] 0.00480 [ 5 32 ]-0.00430 [ 4 26 ]-0.00409
[ 2 6 ]-0.00376 [ 5 33 ]-0.00371 [ 4 27 ] 0.00305
[ 3 10 ]-0.00241 [ 2 11 ]-0.00228 [ 5 34 ]-0.00219
-----------------------------------------------------------------------------
Norm of T1AA vector ( 77 symmetry allowed elements): 0.0235453485.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AA:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 25]-0.01843 [ 4 3 25 8] 0.01774 [ 5 3 33 10]-0.01623
[ 4 3 25 7]-0.01450 [ 5 3 34 7]-0.01375 [ 5 4 45 8]-0.01373
[ 5 4 32 25]-0.01316 [ 5 3 35 10]-0.01259 [ 4 3 26 10]-0.01132
[ 5 4 34 27]-0.01130 [ 5 3 34 10]-0.01124 [ 4 2 25 9]-0.01064
[ 5 4 45 11]-0.01062 [ 4 3 26 8] 0.01045 [ 4 3 25 13] 0.01006
-----------------------------------------------------------------------------
Norm of T2AA vector ( 2375 symmetry allowed elements): 0.0882925021.
-----------------------------------------------------------------------------
Largest T1 amplitudes for spin case BB:
i a i a i a
-----------------------------------------------------------------------------
[ 2 7 ] 0.00924 [ 4 38 ] 0.00812 [ 3 12 ]-0.00674
[ 3 7 ] 0.00582 [ 4 34 ] 0.00572 [ 3 5 ] 0.00557
[ 2 11 ] 0.00528 [ 3 9 ]-0.00488 [ 2 10 ] 0.00459
[ 2 12 ] 0.00456 [ 3 11 ] 0.00421 [ 2 15 ] 0.00303
[ 2 5 ] 0.00291 [ 4 41 ] 0.00277 [ 2 17 ] 0.00261
-----------------------------------------------------------------------------
Norm of T1BB vector ( 70 symmetry allowed elements): 0.0221125389.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case BB:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 4 3 33 9]-0.01625 [ 4 3 34 6]-0.01468 [ 4 3 35 9]-0.01220
[ 4 3 34 9]-0.01118 [ 4 3 32 6]-0.01036 [ 3 2 26 24]-0.01032
[ 4 2 45 24]-0.00958 [ 4 3 34 7] 0.00815 [ 4 2 34 8]-0.00709
[ 4 3 34 11]-0.00695 [ 3 2 8 7]-0.00666 [ 4 3 33 13]-0.00662
[ 4 3 35 13]-0.00657 [ 4 3 45 26]-0.00656 [ 3 2 26 25]-0.00651
-----------------------------------------------------------------------------
Norm of T2BB vector ( 1686 symmetry allowed elements): 0.0572350440.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 34]-0.03499 [ 3 3 8 7]-0.02537 [ 4 4 25 34]-0.02447
[ 3 4 8 34] 0.02315 [ 4 2 8 24]-0.02284 [ 4 3 25 6]-0.02267
[ 3 3 7 6]-0.02221 [ 5 3 34 7] 0.02137 [ 5 4 32 34]-0.02029
[ 3 3 33 33]-0.02008 [ 5 2 45 24]-0.02005 [ 3 3 8 6] 0.01997
[ 4 3 25 7] 0.01980 [ 5 4 34 32]-0.01959 [ 5 4 8 7]-0.01956
-----------------------------------------------------------------------------
Norm of T2AB vector ( 10858 symmetry allowed elements): 0.2358713787.
-----------------------------------------------------------------------------
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388427 a.u.
W(abef) AA contribution = 0.0046464746 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744426 a.u.
W(mbej) AA contribution = -0.0089330650 a.u.
W(mbej) BB contribution = -0.0032606420 a.u.
W(mbej) AB contribution = -0.1186001797 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677193366
@CHKSMG-I, List 108 Check sum is 7.101803005782
@CHKSMG-I, List 109 Check sum is 22.085883571972
@CHKSMG-I, List 110 Check sum is 23.772743742162
@CHKSMG-I, List 127 Check sum is 228.015905937775
@CHKSMG-I, List 128 Check sum is 197.638145309628
@CHKSMG-I, List 129 Check sum is 490.727150266785
@CHKSMG-I, List 130 Check sum is 392.772850808927
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045202
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697736
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953897983
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411714
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 26 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000-0.0000000013 3 7
T1 BB 0.0000000000 0.0000000008 3 6
T2 AA 0.0000000000 0.0000000007 5 3 34 7
T2 BB 0.0000000000-0.0000000003 4 3 34 7
T2 AB 0.0000000000 0.0000000016 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569162 a.u.
Convergence information after 26 iterations:
Largest element of residual vector : 0.15955951E-08.
Largest element of DIIS residual : 0.14119966E-09.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388431 a.u.
W(abef) AA contribution = 0.0046464746 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744429 a.u.
W(mbej) AA contribution = -0.0089330650 a.u.
W(mbej) BB contribution = -0.0032606420 a.u.
W(mbej) AB contribution = -0.1186001809 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677189799
@CHKSMG-I, List 108 Check sum is 7.101803008345
@CHKSMG-I, List 109 Check sum is 22.085883577550
@CHKSMG-I, List 110 Check sum is 23.772743742060
@CHKSMG-I, List 127 Check sum is 228.015905941709
@CHKSMG-I, List 128 Check sum is 197.638145305236
@CHKSMG-I, List 129 Check sum is 490.727150248055
@CHKSMG-I, List 130 Check sum is 392.772850902754
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045200
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697735
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953898024
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411732
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 27 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000-0.0000000006 3 7
T1 BB 0.0000000000 0.0000000004 3 6
T2 AA 0.0000000000 0.0000000004 5 3 34 7
T2 BB 0.0000000000-0.0000000002 4 3 34 7
T2 AB 0.0000000000-0.0000000006 4 3 7 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569267 a.u.
Convergence information after 27 iterations:
Largest element of residual vector : -0.63412021E-09.
Largest element of DIIS residual : 0.95900354E-10.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388432 a.u.
W(abef) AA contribution = 0.0046464745 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744431 a.u.
W(mbej) AA contribution = -0.0089330649 a.u.
W(mbej) BB contribution = -0.0032606419 a.u.
W(mbej) AB contribution = -0.1186001815 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677187663
@CHKSMG-I, List 108 Check sum is 7.101803009267
@CHKSMG-I, List 109 Check sum is 22.085883580153
@CHKSMG-I, List 110 Check sum is 23.772743741302
@CHKSMG-I, List 127 Check sum is 228.015905946171
@CHKSMG-I, List 128 Check sum is 197.638145298319
@CHKSMG-I, List 129 Check sum is 490.727150237610
@CHKSMG-I, List 130 Check sum is 392.772850944966
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045199
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697735
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953898052
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411744
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 28 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000-0.0000000003 3 7
T1 BB 0.0000000000 0.0000000002 3 6
T2 AA 0.0000000000 0.0000000001 5 3 34 7
T2 BB 0.0000000000-0.0000000001 4 3 32 7
T2 AB 0.0000000000 0.0000000003 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569319 a.u.
Convergence information after 28 iterations:
Largest element of residual vector : 0.25454515E-09.
Largest element of DIIS residual : 0.63178923E-10.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388433 a.u.
W(abef) AA contribution = 0.0046464745 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744431 a.u.
W(mbej) AA contribution = -0.0089330649 a.u.
W(mbej) BB contribution = -0.0032606419 a.u.
W(mbej) AB contribution = -0.1186001819 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677186491
@CHKSMG-I, List 108 Check sum is 7.101803009917
@CHKSMG-I, List 109 Check sum is 22.085883581790
@CHKSMG-I, List 110 Check sum is 23.772743740997
@CHKSMG-I, List 127 Check sum is 228.015905949187
@CHKSMG-I, List 128 Check sum is 197.638145296769
@CHKSMG-I, List 129 Check sum is 490.727150228851
@CHKSMG-I, List 130 Check sum is 392.772850972857
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045198
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697735
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953898069
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411752
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 29 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000 0.0000000000 4 25
T1 BB 0.0000000000 0.0000000000 3 6
T2 AA 0.0000000000 0.0000000000 4 3 25 8
T2 BB 0.0000000000 0.0000000000 4 3 32 7
T2 AB 0.0000000000 0.0000000000 4 4 33 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569347 a.u.
Convergence information after 29 iterations:
Largest element of residual vector : 0.38538722E-10.
Largest element of DIIS residual : 0.24070479E-10.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388433 a.u.
W(abef) AA contribution = 0.0046464745 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744431 a.u.
W(mbej) AA contribution = -0.0089330649 a.u.
W(mbej) BB contribution = -0.0032606419 a.u.
W(mbej) AB contribution = -0.1186001819 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677186321
@CHKSMG-I, List 108 Check sum is 7.101803009935
@CHKSMG-I, List 109 Check sum is 22.085883581727
@CHKSMG-I, List 110 Check sum is 23.772743740818
@CHKSMG-I, List 127 Check sum is 228.015905949269
@CHKSMG-I, List 128 Check sum is 197.638145297021
@CHKSMG-I, List 129 Check sum is 490.727150224822
@CHKSMG-I, List 130 Check sum is 392.772850974158
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045198
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697734
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953898075
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411754
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 30 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000 0.0000000000 3 6
T1 BB 0.0000000000 0.0000000000 3 5
T2 AA 0.0000000000 0.0000000000 5 3 34 6
T2 BB 0.0000000000 0.0000000000 4 3 34 5
T2 AB 0.0000000000 0.0000000000 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569347 a.u.
Convergence information after 30 iterations:
Largest element of residual vector : 0.21277409E-10.
Largest element of DIIS residual : 0.12299440E-10.
Largest T1 amplitudes for spin case AA:
i a i a i a
-----------------------------------------------------------------------------
[ 4 25 ]-0.01417 [ 3 7 ]-0.00653 [ 2 7 ]-0.00618
[ 5 38 ] 0.00618 [ 3 13 ]-0.00570 [ 3 8 ] 0.00536
[ 3 6 ] 0.00480 [ 5 32 ]-0.00430 [ 4 26 ]-0.00409
[ 2 6 ]-0.00376 [ 5 33 ]-0.00371 [ 4 27 ] 0.00305
[ 3 10 ]-0.00241 [ 2 11 ]-0.00228 [ 5 34 ]-0.00219
-----------------------------------------------------------------------------
Norm of T1AA vector ( 77 symmetry allowed elements): 0.0235453507.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AA:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 25]-0.01843 [ 4 3 25 8] 0.01774 [ 5 3 33 10]-0.01623
[ 4 3 25 7]-0.01450 [ 5 3 34 7]-0.01375 [ 5 4 45 8]-0.01373
[ 5 4 32 25]-0.01316 [ 5 3 35 10]-0.01259 [ 4 3 26 10]-0.01132
[ 5 4 34 27]-0.01130 [ 5 3 34 10]-0.01124 [ 4 2 25 9]-0.01064
[ 5 4 45 11]-0.01062 [ 4 3 26 8] 0.01045 [ 4 3 25 13] 0.01006
-----------------------------------------------------------------------------
Norm of T2AA vector ( 2375 symmetry allowed elements): 0.0882925017.
-----------------------------------------------------------------------------
Largest T1 amplitudes for spin case BB:
i a i a i a
-----------------------------------------------------------------------------
[ 2 7 ] 0.00924 [ 4 38 ] 0.00812 [ 3 12 ]-0.00674
[ 3 7 ] 0.00582 [ 4 34 ] 0.00572 [ 3 5 ] 0.00557
[ 2 11 ] 0.00528 [ 3 9 ]-0.00488 [ 2 10 ] 0.00459
[ 2 12 ] 0.00456 [ 3 11 ] 0.00421 [ 2 15 ] 0.00303
[ 2 5 ] 0.00291 [ 4 41 ] 0.00277 [ 2 17 ] 0.00261
-----------------------------------------------------------------------------
Norm of T1BB vector ( 70 symmetry allowed elements): 0.0221125394.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case BB:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 4 3 33 9]-0.01625 [ 4 3 34 6]-0.01468 [ 4 3 35 9]-0.01220
[ 4 3 34 9]-0.01118 [ 4 3 32 6]-0.01036 [ 3 2 26 24]-0.01032
[ 4 2 45 24]-0.00958 [ 4 3 34 7] 0.00815 [ 4 2 34 8]-0.00709
[ 4 3 34 11]-0.00695 [ 3 2 8 7]-0.00666 [ 4 3 33 13]-0.00662
[ 4 3 35 13]-0.00657 [ 4 3 45 26]-0.00656 [ 3 2 26 25]-0.00651
-----------------------------------------------------------------------------
Norm of T2BB vector ( 1686 symmetry allowed elements): 0.0572350433.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 34]-0.03499 [ 3 3 8 7]-0.02537 [ 4 4 25 34]-0.02447
[ 3 4 8 34] 0.02315 [ 4 2 8 24]-0.02284 [ 4 3 25 6]-0.02267
[ 3 3 7 6]-0.02221 [ 5 3 34 7] 0.02137 [ 5 4 32 34]-0.02029
[ 3 3 33 33]-0.02008 [ 5 2 45 24]-0.02005 [ 3 3 8 6] 0.01997
[ 4 3 25 7] 0.01980 [ 5 4 34 32]-0.01959 [ 5 4 8 7]-0.01956
-----------------------------------------------------------------------------
Norm of T2AB vector ( 10858 symmetry allowed elements): 0.2358713808.
-----------------------------------------------------------------------------
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388433 a.u.
W(abef) AA contribution = 0.0046464745 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744431 a.u.
W(mbej) AA contribution = -0.0089330649 a.u.
W(mbej) BB contribution = -0.0032606419 a.u.
W(mbej) AB contribution = -0.1186001818 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677186353
@CHKSMG-I, List 108 Check sum is 7.101803009914
@CHKSMG-I, List 109 Check sum is 22.085883581692
@CHKSMG-I, List 110 Check sum is 23.772743740818
@CHKSMG-I, List 127 Check sum is 228.015905949023
@CHKSMG-I, List 128 Check sum is 197.638145297370
@CHKSMG-I, List 129 Check sum is 490.727150224313
@CHKSMG-I, List 130 Check sum is 392.772850974348
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045198
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697734
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953898078
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411755
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 31 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000 0.0000000000 2 6
T1 BB 0.0000000000 0.0000000000 4 34
T2 AA 0.0000000000 0.0000000000 5 3 34 6
T2 BB 0.0000000000 0.0000000000 4 3 34 7
T2 AB 0.0000000000 0.0000000000 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569347 a.u.
Convergence information after 31 iterations:
Largest element of residual vector : 0.16229013E-10.
Largest element of DIIS residual : 0.51673635E-11.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388433 a.u.
W(abef) AA contribution = 0.0046464745 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744431 a.u.
W(mbej) AA contribution = -0.0089330649 a.u.
W(mbej) BB contribution = -0.0032606419 a.u.
W(mbej) AB contribution = -0.1186001819 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677186340
@CHKSMG-I, List 108 Check sum is 7.101803009902
@CHKSMG-I, List 109 Check sum is 22.085883581735
@CHKSMG-I, List 110 Check sum is 23.772743740803
@CHKSMG-I, List 127 Check sum is 228.015905948982
@CHKSMG-I, List 128 Check sum is 197.638145297254
@CHKSMG-I, List 129 Check sum is 490.727150224161
@CHKSMG-I, List 130 Check sum is 392.772850975075
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045198
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697734
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953898079
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411756
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 32 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000 0.0000000000 3 7
T1 BB 0.0000000000 0.0000000000 3 6
T2 AA 0.0000000000 0.0000000000 5 3 34 7
T2 BB 0.0000000000 0.0000000000 4 3 34 6
T2 AB 0.0000000000 0.0000000000 4 3 7 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569348 a.u.
Convergence information after 32 iterations:
Largest element of residual vector : 0.31872560E-11.
Largest element of DIIS residual : 0.27319589E-11.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388433 a.u.
W(abef) AA contribution = 0.0046464745 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744431 a.u.
W(mbej) AA contribution = -0.0089330649 a.u.
W(mbej) BB contribution = -0.0032606419 a.u.
W(mbej) AB contribution = -0.1186001818 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677186372
@CHKSMG-I, List 108 Check sum is 7.101803009875
@CHKSMG-I, List 109 Check sum is 22.085883581714
@CHKSMG-I, List 110 Check sum is 23.772743740799
@CHKSMG-I, List 127 Check sum is 228.015905949023
@CHKSMG-I, List 128 Check sum is 197.638145297281
@CHKSMG-I, List 129 Check sum is 490.727150224358
@CHKSMG-I, List 130 Check sum is 392.772850974664
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045198
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697734
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953898080
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411756
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 33 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000 0.0000000000 3 6
T1 BB 0.0000000000 0.0000000000 3 5
T2 AA 0.0000000000 0.0000000000 5 3 32 8
T2 BB 0.0000000000 0.0000000000 4 3 34 7
T2 AB 0.0000000000 0.0000000000 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569347 a.u.
Convergence information after 33 iterations:
Largest element of residual vector : 0.52747253E-11.
Largest element of DIIS residual : 0.18699286E-11.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388433 a.u.
W(abef) AA contribution = 0.0046464745 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744431 a.u.
W(mbej) AA contribution = -0.0089330649 a.u.
W(mbej) BB contribution = -0.0032606419 a.u.
W(mbej) AB contribution = -0.1186001819 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677186373
@CHKSMG-I, List 108 Check sum is 7.101803009867
@CHKSMG-I, List 109 Check sum is 22.085883581729
@CHKSMG-I, List 110 Check sum is 23.772743740792
@CHKSMG-I, List 127 Check sum is 228.015905949062
@CHKSMG-I, List 128 Check sum is 197.638145297228
@CHKSMG-I, List 129 Check sum is 490.727150224381
@CHKSMG-I, List 130 Check sum is 392.772850974774
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045198
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697734
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953898080
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411756
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 34 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000 0.0000000000 3 6
T1 BB 0.0000000000 0.0000000000 3 5
T2 AA 0.0000000000 0.0000000000 4 3 25 6
T2 BB 0.0000000000 0.0000000000 4 3 34 6
T2 AB 0.0000000000 0.0000000000 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569347 a.u.
Convergence information after 34 iterations:
Largest element of residual vector : 0.15862730E-11.
Largest element of DIIS residual : 0.73082500E-12.
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388433 a.u.
W(abef) AA contribution = 0.0046464745 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744431 a.u.
W(mbej) AA contribution = -0.0089330649 a.u.
W(mbej) BB contribution = -0.0032606419 a.u.
W(mbej) AB contribution = -0.1186001819 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677186377
@CHKSMG-I, List 108 Check sum is 7.101803009862
@CHKSMG-I, List 109 Check sum is 22.085883581734
@CHKSMG-I, List 110 Check sum is 23.772743740789
@CHKSMG-I, List 127 Check sum is 228.015905949100
@CHKSMG-I, List 128 Check sum is 197.638145297225
@CHKSMG-I, List 129 Check sum is 490.727150224392
@CHKSMG-I, List 130 Check sum is 392.772850974790
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045198
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697734
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953898081
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411756
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 35 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000 0.0000000000 3 6
T1 BB 0.0000000000 0.0000000000 4 34
T2 AA 0.0000000000 0.0000000000 4 3 25 6
T2 BB 0.0000000000 0.0000000000 4 3 32 5
T2 AB 0.0000000000 0.0000000000 4 3 6 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569347 a.u.
Convergence information after 35 iterations:
Largest element of residual vector : 0.10478239E-11.
Largest element of DIIS residual : 0.36819028E-12.
Largest T1 amplitudes for spin case AA:
i a i a i a
-----------------------------------------------------------------------------
[ 4 25 ]-0.01417 [ 3 7 ]-0.00653 [ 2 7 ]-0.00618
[ 5 38 ] 0.00618 [ 3 13 ]-0.00570 [ 3 8 ] 0.00536
[ 3 6 ] 0.00480 [ 5 32 ]-0.00430 [ 4 26 ]-0.00409
[ 2 6 ]-0.00376 [ 5 33 ]-0.00371 [ 4 27 ] 0.00305
[ 3 10 ]-0.00241 [ 2 11 ]-0.00228 [ 5 34 ]-0.00219
-----------------------------------------------------------------------------
Norm of T1AA vector ( 77 symmetry allowed elements): 0.0235453507.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AA:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 25]-0.01843 [ 4 3 25 8] 0.01774 [ 5 3 33 10]-0.01623
[ 4 3 25 7]-0.01450 [ 5 3 34 7]-0.01375 [ 5 4 45 8]-0.01373
[ 5 4 32 25]-0.01316 [ 5 3 35 10]-0.01259 [ 4 3 26 10]-0.01132
[ 5 4 34 27]-0.01130 [ 5 3 34 10]-0.01124 [ 4 2 25 9]-0.01064
[ 5 4 45 11]-0.01062 [ 4 3 26 8] 0.01045 [ 4 3 25 13] 0.01006
-----------------------------------------------------------------------------
Norm of T2AA vector ( 2375 symmetry allowed elements): 0.0882925017.
-----------------------------------------------------------------------------
Largest T1 amplitudes for spin case BB:
i a i a i a
-----------------------------------------------------------------------------
[ 2 7 ] 0.00924 [ 4 38 ] 0.00812 [ 3 12 ]-0.00674
[ 3 7 ] 0.00582 [ 4 34 ] 0.00572 [ 3 5 ] 0.00557
[ 2 11 ] 0.00528 [ 3 9 ]-0.00488 [ 2 10 ] 0.00459
[ 2 12 ] 0.00456 [ 3 11 ] 0.00421 [ 2 15 ] 0.00303
[ 2 5 ] 0.00291 [ 4 41 ] 0.00277 [ 2 17 ] 0.00261
-----------------------------------------------------------------------------
Norm of T1BB vector ( 70 symmetry allowed elements): 0.0221125394.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case BB:
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 4 3 33 9]-0.01625 [ 4 3 34 6]-0.01468 [ 4 3 35 9]-0.01220
[ 4 3 34 9]-0.01118 [ 4 3 32 6]-0.01036 [ 3 2 26 24]-0.01032
[ 4 2 45 24]-0.00958 [ 4 3 34 7] 0.00815 [ 4 2 34 8]-0.00709
[ 4 3 34 11]-0.00695 [ 3 2 8 7]-0.00666 [ 4 3 33 13]-0.00662
[ 4 3 35 13]-0.00657 [ 4 3 45 26]-0.00656 [ 3 2 26 25]-0.00651
-----------------------------------------------------------------------------
Norm of T2BB vector ( 1686 symmetry allowed elements): 0.0572350433.
-----------------------------------------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
-----------------------------------------------------------------------------
[ 5 4 34 34]-0.03499 [ 3 3 8 7]-0.02537 [ 4 4 25 34]-0.02447
[ 3 4 8 34] 0.02315 [ 4 2 8 24]-0.02284 [ 4 3 25 6]-0.02267
[ 3 3 7 6]-0.02221 [ 5 3 34 7] 0.02137 [ 5 4 32 34]-0.02029
[ 3 3 33 33]-0.02008 [ 5 2 45 24]-0.02005 [ 3 3 8 6] 0.01997
[ 4 3 25 7] 0.01980 [ 5 4 34 32]-0.01959 [ 5 4 8 7]-0.01956
-----------------------------------------------------------------------------
Norm of T2AB vector ( 10858 symmetry allowed elements): 0.2358713808.
-----------------------------------------------------------------------------
W(mnij) AA contribution = 0.0039966237 a.u.
W(mnij) BB contribution = 0.0015531405 a.u.
W(mnij) AB contribution = 0.0369388433 a.u.
W(abef) AA contribution = 0.0046464745 a.u.
W(abef) BB contribution = 0.0019305384 a.u.
W(abef) AB contribution = 0.0459744431 a.u.
W(mbej) AA contribution = -0.0089330649 a.u.
W(mbej) BB contribution = -0.0032606419 a.u.
W(mbej) AB contribution = -0.1186001819 a.u.
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@DIMT3-I, Dimensions of T3 amplitudes :
# abc # ijk Symmetry Spin
3328 1 1 1
2808 3 2 1
3392 3 3 1
2813 3 4 1
10967 12 1 2
8994 10 2 2
10889 12 3 2
8882 6 4 2
11152 12 1 3
9313 3 2 3
11056 12 3 3
9157 3 4 3
3513 1 1 4
3084 0 2 4
3559 3 3 4
3088 0 4 4
@TRPS-I, There is insufficient core for the T3 file.
@TRPS-I, Welcome to TRPS. Watch your RUs !
@TRPS-I, Method is CCSDT
@TRPS-I, Calculation type is energy
@TRPS-I, Reference function information :
Reference function is Hartree-Fock
Reference function is UHF Hartree-Fock
@TRPS-I, INT1 is true
@TRPS-I, INT2 is true
@TRPS-I, Lengths of ijka integrals. #1 581
#2 384
#3 1142
#4 1326
Max 1326
@INITRP-I, Initializing W intermediate lists.
@T1BINT-I, Creating lists for CCSDT-1b Calculations
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (O,v) ---> (v,O) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@W45T3DRV-I, Calculating triples contributions to W(abci) and W(ijka).
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
transposing abij
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@CHKSMG-I, Evaluating check sums of T3 gamma lists
@CHKSMG-I, List 107 Check sum is 11.008677186377
@CHKSMG-I, List 108 Check sum is 7.101803009860
@CHKSMG-I, List 109 Check sum is 22.085883581737
@CHKSMG-I, List 110 Check sum is 23.772743740788
@CHKSMG-I, List 127 Check sum is 228.015905949104
@CHKSMG-I, List 128 Check sum is 197.638145297231
@CHKSMG-I, List 129 Check sum is 490.727150224381
@CHKSMG-I, List 130 Check sum is 392.772850974829
@SETVOVO-I, Some VOVO lists are being reordered.
DMPMBEJ-I, list 54
DMPMBEJ-I, list 55
DMPMBEJ-I, list 58
DMPMBEJ-I, list 59
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8200
Number of free words for TRPS14 19950840
@TRPS14-I, Spin case AAA
@TRPS14-I, Number of free integer words 19950840
Number of free double words 9975420
Ratio 2
@TRPS14-I, E4TAAA -0.000165045198
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS14 8192
Number of free words for TRPS14 19950848
@TRPS14-I, Spin case BBB
@TRPS14-I, Number of free integer words 19950848
Number of free double words 9975424
Ratio 2
@TRPS14-I, E4TBBB -0.000024697734
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS2 28812
Number of free words for TRPS2 19930228
@TRPS2-I, Spin case AAB
@TRPS2-I, Number of free integer words 19930228
Number of free double words 9965114
Ratio 2
@TRPS2-I, E4TBAA -0.003953898081
@SETOOOV-I, Some OOOV lists are being transposed.
@SETOOOV-I, Two sets of OOOV lists are transposed.
@TSPABCI2-I, (Alpha,Beta) ---> (Beta,Alpha).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TRPS-I, Available memory in integer words 19959040
Number of pre-allocated words for TRPS3 60768
Number of free words for TRPS3 19898272
@TRPS3-I, Spin case BBA
@TRPS3-I, Number of free integer words 19898272
Number of free double words 9949136
Ratio 2
@TRPS3-I, E4TBBA -0.002335411756
@TSPABCI2-I, (Beta,Alpha) ---> (Alpha,Beta).
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@TSPABCI2-I, In-core algorithm is being used.
@AT2IAB-I, Some AbIj lists are being altered.
@TSPABCI-I, AbIc/AbcI record transposition.
@TSPABCI-I, (v,O) ---> (O,v) transposition.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@TSPABCI-I, In-core algorithm is being used.
@SETVOVO-I, Some VOVO lists are being reordered.
MOVLIST-I, Copying list 1 to list 5
MOVLIST-I, Copying list 2 to list 6
MOVLIST-I, Copying list 3 to list 7
MOVLIST-I, Copying list 4 to list 8
After 36 iterations, amplitude changes are:
-------------------------------------------------------------------
Spin RMS Max. Max. change for
Amplitude Case Change Change i j a b
-------------------------------------------------------------------
T1 AA 0.0000000000 0.0000000000 3 6
T1 BB 0.0000000000 0.0000000000 3 5
T2 AA 0.0000000000 0.0000000000 5 3 32 6
T2 BB 0.0000000000 0.0000000000 4 3 34 5
T2 AB 0.0000000000 0.0000000000 4 3 7 24
-------------------------------------------------------------------
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569347 a.u.
Convergence information after 36 iterations:
Largest element of residual vector : 0.26116262E-12.
Largest element of DIIS residual : 0.22433681E-12.
Amplitude equations converged in 36iterations.
The AA contribution to the correlation energy is: -0.0289224 a.u.
The BB contribution to the correlation energy is: -0.0123981 a.u.
The AB contribution to the correlation energy is: -0.1775281 a.u.
The total correlation energy is -0.218848569347 a.u.
The CC iterations have converged.
----------------------------------------------
Projected spin multiplicities:
----------------------------------------------
<0|S^2|0> = 0.7587811015.
<0|S^2 (T2+T1**2) |0> = -0.0065096648.
<0|S^2 T1|0> = -0.0022488710.
Projected <0|S^2 exp(T)|0> = 0.7500225658.
Approximate spin mult. = 2.0000225656.
----------------------------------------------
Summary of iterative solution of CC equations
-----------------------------------------------------------
Correlation Total
Iteration Energy Energy
-----------------------------------------------------------
0 -0.195530391306 -55.784877360093 DIIS
1 -0.212172679800 -55.801519648586 DIIS
2 -0.216570860739 -55.805917829525 DIIS
3 -0.218317493585 -55.807664462372 DIIS
4 -0.218727486424 -55.808074455210 DIIS
5 -0.218819145489 -55.808166114275 DIIS
6 -0.218837938983 -55.808184907769 DIIS
7 -0.218844368152 -55.808191336939 DIIS
8 -0.218848265129 -55.808195233915 DIIS
9 -0.218848276315 -55.808195245101 DIIS
10 -0.218848501911 -55.808195470697 DIIS
11 -0.218848458041 -55.808195426827 DIIS
12 -0.218848554194 -55.808195522980 DIIS
13 -0.218848542176 -55.808195510963 DIIS
14 -0.218848556702 -55.808195525489 DIIS
15 -0.218848561460 -55.808195530246 DIIS
16 -0.218848564633 -55.808195533419 DIIS
17 -0.218848567189 -55.808195535976 DIIS
18 -0.218848568150 -55.808195536937 DIIS
19 -0.218848568911 -55.808195537698 DIIS
20 -0.218848568850 -55.808195537636 DIIS
21 -0.218848569002 -55.808195537788 DIIS
22 -0.218848569035 -55.808195537821 DIIS
23 -0.218848569057 -55.808195537843 DIIS
24 -0.218848569060 -55.808195537846 DIIS
25 -0.218848569134 -55.808195537920 DIIS
26 -0.218848569162 -55.808195537948 DIIS
27 -0.218848569267 -55.808195538054 DIIS
28 -0.218848569319 -55.808195538105 DIIS
29 -0.218848569347 -55.808195538134 DIIS
30 -0.218848569347 -55.808195538133 DIIS
31 -0.218848569347 -55.808195538133 DIIS
32 -0.218848569348 -55.808195538134 DIIS
33 -0.218848569347 -55.808195538134 DIIS
34 -0.218848569347 -55.808195538134 DIIS
35 -0.218848569347 -55.808195538134 DIIS
36 -0.218848569347 -55.808195538134 DIIS
-----------------------------------------------------------
A miracle has come to pass. The CC iterations have converged.
@CHECKOUT-I, Total execution time : 269.0400 seconds.
in runit xvcc 0