|
Main /
Output File--invoking executable-- /Users/cheng/work/cfour/aces2/bin/xjoda *************************************************************************
<<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>>
<<< CCC CCC ||| CCC CCC >>>
<<< CCC CCC ||| CCC CCC >>>
<<< CCC CCC ||| CCC CCC >>>
<<< CCC CCC ||| CCC CCC >>>
<<< CCC CCC ||| CCC CCC >>>
<<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>>
*************************************************************************
****************************************************************
* CFOUR Coupled-Cluster techniques for Computational Chemistry *
****************************************************************
Department of Chemistry Institut fuer Physikalische Chemie
University of Texas at Austin Universitaet Mainz
Austin, TX 78712, USA D-55099 Mainz, Germany
Version 1.2
Lan-Chengs-MacBook-Pro-4.local
Wed 9 May 2012 22:35:45 CDT
integer*4 version is running
-------------------------------------------------------------------
Input from ZMAT file
-------------------------------------------------------------------
ccsdt eom
H
CL 1 R1*
R1=1.2745244
*CFOUR(BASIS=PVDZ,CALC=CCSD(T)
SYM=ON
FROZEN_CORE=ON
FCGRADNEW=ON
SCF_CONV=11
CONV=1
CC_CONV=11
LINEQ_CONV=11
CONTRACTION=UNCONTRACTED)
-------------------------------------------------------------------
CFOUR Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
PRINT IPRNT 0 ***
CALCLEVEL ICLLVL CCSD(T) [ 22] ***
DERIV_LEV IDRLVL FIRST [ 1] ***
CC_CONV ICCCNV 10D- 11 ***
SCF_CONV ISCFCV 10D- 11 ***
XFORM_TOL IXFTOL 10D- 11 ***
CC_MAXCYC ICCCYC 50 cycles
LINDEP_TOL ILINDP 8 ***
RDO IRDOFM ON [ 1] ***
SCF_EXTRAPO IRPP ON [ 1] ***
REFERENCE IREFNC RHF [ 0] ***
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 ESTIMATED BY SCF
PROPS IPROPS OFF [ 0] ***
RELAX_DENS IRDENS ON [ 1] ***
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 1 ***
CPHF_CONVER ICPHFT 10D- 16 ***
CPHF_MAXCYC ICPHFC 64 cycles
INCORE INCORE OFF [ 0] ***
MEMORY_SIZE IMEMSZ 100000000 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 NR [ 0] ***
GEO_CONV ICONTL 1 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 UNCONTRACTED [ 2] ***
SYMMETRY ISYM ON [ 0] ***
BASIS IBASIS PVDZ [ 13] ***
SPHERICAL IDFGHI ON [ 1] ***
RESET_FLAGS IRESET OFF [ 0] ***
PERT_ORB IPTORB CANONICAL [ 1] ***
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- 11 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 ***
TRANGRAD 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 1 ***
SCF_DAMPING IDAMP 0 x 10-3
PROP_INTEGR IINTYP INTERNAL [ 0] ***
ANH_SYMMETR IANHSM ABELIAN [ 0] ***
ANH_ALGORIT IANALG STANDARD [ 0] ***
EOM_NONIT EOMNON OFF [ 0] ***
VIB_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 ON [ 1] ***
EXCITATION IEXCIT 0 ***
INPUT_MRCC IMRCC ON [ 1] ***
GIAO IGIAO OFF [ 1] ***
EOM_NSING IEOMSI 10D- 0 ***
EOM_NTRIP IEOMTR 10D- 0 ***
EOM_NSTATES IMRCCD DAVIDSON [ 0] ***
DIAG_MRCC IEOMST 10D- 0 ***
NEWNORM INEWNO OFF [ 0] ***
TESTSUITE ITESTS OFF [ 0] ***
BUFFERSIZE IBUFFS 600 ***
SPINORBIT ISOCAL OFF [ 0] ***
DCT IDCT OFF [ 0] ***
PARALLEL IPARAL ON [ 1] ***
PARA_PRINT IPPRIN 0 ***
COMM_SIZE IPSIZE *** ***
PARA_INT IPINTS ON [ 1] ***
RAMAN_INT IRAMIN OFF [ 0] ***
RAMAN_ORB IRAMRE UNRELAXED [ 0] ***
BREIT IBREIT OFF [ 0] ***
MEM_UNIT IMEMU INTEGERWORDS [ 0] ***
SPIN_ORBIT ISPORB OFF [ 0] ***
GENBAS_4 IGNBS4 0 ***
SPIN_SCAL ISCSMP OFF [ 0] ***
NACOUPLING IVCOUP OFF [ 0] ***
GRID_ALGO IGALGO SERIAL [ 0] ***
VIBPHASE ISETPH STANDARD [ 0] ***
MRCC IMRCCC OFF [ 0] ***
SEQUENCE ISEQUE OFF [ 0] ***
HESS_TYPE IHESTP SCF [ 0] ***
CONTINUUM ICONTU NONE [ 0] ***
SCF_NOSTOP ISCFST OFF [ 0] ***
CONSTANT ICONST OLD [ 1] ***
EOM_MRCC IMRCCE OLD [ 0] ***
EOM_ORDER IEXORD ENERGY [ 0] ***
TRIP_ALGORI ITRALG NORMAL [ 0] ***
QRHFGUES IQGUES OFF [ 0] ***
ZSCALE_EXP IZEXPS OFF [ 0] ***
BOX_POTENT IPIAB OFF [ 0] ***
KEYWORD_OUT IDMPKW NO [ 0] ***
AV_SCF IAVSCF OFF [ 0] ***
EOMIP IEOMIP OFF [ 0] ***
NUC_MODEL INUCMO POINT [ 0] ***
THERMOCH ITHERM OFF [ 0] ***
FROZEN_VIRT IFROVI OFF [ 0] ***
UPDATE_HESS IHUPDT ON [ 1] ***
EL_ANHARM IELANH OFF [ 0] ***
CUBIC ICUBIC OFF [ 0] ***
QUARTIC IQUART OFF [ 0] ***
SOPERT IPERSO OFF [ 0] ***
FCGRADNEW IFCGNW ON [ 1] ***
GIMIC IGIMIC OFF [ 0] ***
-------------------------------------------------------------------
2 entries found in Z-matrix
Job Title : ccsdt eom
There are 1 unique internal coordinates.
Of these, 1 will be optimized.
User supplied Z-matrix:
SYMBOL BOND LENGTH ANGLE ANGLE DIHED ANGLE
TO (ANGST) WRT (DEG) WRT (DEG)
H
CL 1 R1
*Initial values for internal coordinates*
Name Value
R1 1.2745244000
1 H 1 1.00783
2 CL 17 34.96885
before filtration
5.682503272959456 0.000000000000000 0.000000000000000
0.000000000000000 5.682503272959456 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
after filtration
5.682503272959456 0.000000000000000 0.000000000000000
0.000000000000000 5.682503272959456 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 5.682503272959456 0.000000000000000
0.000000000000000 0.000000000000000 5.682503272959456
Rotational constants (in cm-1):
10.5938733527 10.5938733527
Rotational constants (in MHz):
317596.3777087431 317596.3777087431
The full molecular point group is CXv . 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 7.05833 a.u. *There is 1 degree of freedom within the tot. symm. molecular subspace. *Z-matrix requests optimization of 1 coordinates. *The optimization is unconstrained and your Z-matrix is great. ----------------------------------------------------------------
Z-matrix Atomic Coordinates (in bohr)
Symbol Number X Y Z
----------------------------------------------------------------
H 1 -0.00000000 0.00000000 2.34103248
CL 17 0.00000000 0.00000000 -0.06747008
----------------------------------------------------------------
Interatomic distance matrix (Angstroms)
H CL
[ 1] [ 2]
H [ 1] 0.00000
CL [ 2] 1.27452 0.00000
Rotational constants (in cm-1):
10.5938733527 0.0000000000
Rotational constants (in MHz):
317596.3777087431 0.0000000000
There are 5 frozen-core orbitals.
Uncontracted basis PVDZ is used.
Uncontracted basis PVDZ is used.
Uncontracted basis PVDZ is used.
Uncontracted basis PVDZ is used.
There are 48 basis functions.
0.24 seconds walltime passed
--executable xjoda finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xvmol Serial version of molecule started
-------------------------------------------------------------------
Input from MOL file
-------------------------------------------------------------------
INTGRL 1 0 1 0 0 0 0 0 0
*** CFOUR Program System (Release V0.1) ***
ccsdt eom
2 2 X Y 0.10E-08 0 0
9999.00 3.00
1.00000000 1 2 1 1
H #1 -0.000000000000000 0.000000000000000 2.341032484075851
4 4
13.01 1. 0. 0. 0.
1.962 0. 1. 0. 0.
0.4446 0. 0. 1. 0.
0.122 0. 0. 0. 1.
1 1
0.727 1.
17.00000000 1 3 2 2 1
CL#2 0.000000000000000 0.000000000000000 -0.067470075842180
6 6
127900. 1. 0. 0. 0. 0. 0.
19170. 0. 1. 0. 0. 0. 0.
4363. 0. 0. 1. 0. 0. 0.
1236. 0. 0. 0. 1. 0. 0.
403.6 0. 0. 0. 0. 1. 0.
145.7 0. 0. 0. 0. 0. 1.
6 6
56.81 1. 0. 0. 0. 0. 0.
23.23 0. 1. 0. 0. 0. 0.
6.644 0. 0. 1. 0. 0. 0.
2.575 0. 0. 0. 1. 0. 0.
0.5371 0. 0. 0. 0. 1. 0.
0.1938 0. 0. 0. 0. 0. 1.
5 5
417.6 1. 0. 0. 0. 0.
98.33 0. 1. 0. 0. 0.
31.04 0. 0. 1. 0. 0.
11.19 0. 0. 0. 1. 0.
4.249 0. 0. 0. 0. 1.
3 3
1.624 1. 0. 0.
0.5322 0. 1. 0.
0.162 0. 0. 1.
1 1
0.6 1.
FINISH
-------------------------------------------------------------------
One- and two-electron integrals over symmetry-adapted AOs are calculated.
Spherical harmonics are used.
Integrals less than 0.10E-13 are neglected.
Nuclear repulsion energy : 7.0583275612 a.u.
required memory for a1 array 10084216 words
required memory for a2 array 2206402 words
basis number: 1 7
basis number: 17 42
@GETMEM-I, Allocated 54 MB of main memory.
@MOLECU-I, One electron integrals required 0.00718 seconds.
@TWOEL-I, 45895 integrals of symmetry type I I I I
@TWOEL-I, 56120 integrals of symmetry type I J I J
@TWOEL-I, 32378 integrals of symmetry type I I J J
@TWOEL-I, 5662 integrals of symmetry type I J K L
@TWOEL-I, Total number of 2-e integrals 140055.
@MOLECU-I, Two electron integrals required 0.07017 seconds.
@CHECKOUT-I, Total execution time : 0.0809 seconds.
0.10 seconds walltime passed
--executable xvmol finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xvmol2ja @GETMEM-I, Allocated 381 MB of main memory.
@CHECKOUT-I, Total execution time : 0.0035 seconds.
0.01 seconds walltime passed
--executable xvmol2ja finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xvscf There are 48 functions in the AO basis.
There are 4 irreducible representations.
Irrep # of functions
1 27
2 10
3 10
4 1
Parameters for SCF calculation:
SCF reference function: RHF
Maximum number of iterations: 150
Full symmetry point group: CXv
Computational point group: C2v
Initial density matrix: MOREAD
SCF convergence tolerance: 10**(-11)
DIIS convergence acceleration: ON
Latest start for DIIS: 8
DIIS order: 6
Memory information: 159836 words required.
Fock matrices are constructed from AO integral file.
@GETMEM-I, Allocated 0 MB of main memory.
Initialization and symmetry analysis required 0.001 seconds.
@INITGES-I, Occupancies from core Hamiltonian:
Alpha population by irrep: 5 2 2 0
Beta population by irrep: 5 2 2 0
total no. of electrons in initial guess : 0.
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 7.058327561245592 0.0000000000D+00
current occupation vector
5 2 2 0
5 2 2 0
1 -400.511329724499433 0.6378355424D+01
current occupation vector
5 2 2 0
5 2 2 0
2 -438.980607088481179 0.9005662777D+01
current occupation vector
5 2 2 0
5 2 2 0
3 -454.339010607229397 0.9009217837D+01
current occupation vector
5 2 2 0
5 2 2 0
4 -458.651262809998457 0.2781335407D+01
current occupation vector
5 2 2 0
5 2 2 0
5 -459.841707088903547 0.2356198529D+01
current occupation vector
5 2 2 0
5 2 2 0
6 -460.059504335739121 0.5101589425D+00
current occupation vector
5 2 2 0
5 2 2 0
7 -460.086545114770445 0.2079392766D+00
current occupation vector
5 2 2 0
5 2 2 0
8 -460.089949013662078 0.4293729431D-01
current occupation vector
5 2 2 0
5 2 2 0
9 -460.089955874389659 0.2854317058D-02
current occupation vector
5 2 2 0
5 2 2 0
10 -460.089955933173030 0.1753416853D-03
current occupation vector
5 2 2 0
5 2 2 0
11 -460.089955936539582 0.3194976868D-04
current occupation vector
5 2 2 0
5 2 2 0
12 -460.089955936897184 0.1523611721D-04
current occupation vector
5 2 2 0
5 2 2 0
13 -460.089955936912645 0.3098512380D-05
current occupation vector
5 2 2 0
5 2 2 0
14 -460.089955936912190 0.4943348287D-06
current occupation vector
5 2 2 0
5 2 2 0
15 -460.089955936911451 0.6006847714D-07
current occupation vector
5 2 2 0
5 2 2 0
16 -460.089955936912133 0.1351964297D-07
current occupation vector
5 2 2 0
5 2 2 0
17 -460.089955936912020 0.2287176643D-08
current occupation vector
5 2 2 0
5 2 2 0
18 -460.089955936911906 0.2191588855D-09
current occupation vector
5 2 2 0
5 2 2 0
19 -460.089955936912247 0.5036415729D-10
current occupation vector
5 2 2 0
5 2 2 0
20 -460.089955936911906 0.1037514519D-10
current occupation vector
5 2 2 0
5 2 2 0
21 -460.089955936912133 0.7284745029D-10
current occupation vector
5 2 2 0
5 2 2 0
22 -460.089955936911963 0.5831679584D-10
current occupation vector
5 2 2 0
5 2 2 0
23 -460.089955936912588 0.1067105848D-09
current occupation vector
5 2 2 0
5 2 2 0
24 -460.089955936911451 0.1119571658D-09
current occupation vector
5 2 2 0
5 2 2 0
25 -460.089955936912190 0.1519598336D-10
current occupation vector
5 2 2 0
5 2 2 0
26 -460.089955936911167 0.4633948780D-10
current occupation vector
5 2 2 0
5 2 2 0
27 -460.089955936911849 0.3478722865D-10
current occupation vector
5 2 2 0
5 2 2 0
28 -460.089955936912986 0.1401206928D-10
current occupation vector
5 2 2 0
5 2 2 0
29 -460.089955936911451 0.1281955098D-10
current occupation vector
5 2 2 0
5 2 2 0
30 -460.089955936911394 0.5963410321D-10
current occupation vector
5 2 2 0
5 2 2 0
31 -460.089955936912929 0.1050334264D-09
current occupation vector
5 2 2 0
5 2 2 0
32 -460.089955936912418 0.9754363983D-10
current occupation vector
5 2 2 0
5 2 2 0
33 -460.089955936912020 0.8567235810D-10
current occupation vector
5 2 2 0
5 2 2 0
34 -460.089955936911622 0.1816691242D-10
current occupation vector
5 2 2 0
5 2 2 0
35 -460.089955936911906 0.7067138541D-10
current occupation vector
5 2 2 0
5 2 2 0
36 -460.089955936912077 0.8663941786D-10
current occupation vector
5 2 2 0
5 2 2 0
37 -460.089955936911963 0.1112440695D-09
current occupation vector
5 2 2 0
5 2 2 0
38 -460.089955936911736 0.2708017144D-10
current occupation vector
5 2 2 0
5 2 2 0
39 -460.089955936911736 0.1739042244D-10
current occupation vector
5 2 2 0
5 2 2 0
40 -460.089955936911224 0.3857361652D-10
current occupation vector
5 2 2 0
5 2 2 0
41 -460.089955936912020 0.1126314320D-10
current occupation vector
5 2 2 0
5 2 2 0
42 -460.089955936912247 0.1841515829D-10
current occupation vector
5 2 2 0
5 2 2 0
43 -460.089955936912020 0.2426400747D-10
current occupation vector
5 2 2 0
5 2 2 0
44 -460.089955936913100 0.8806494423D-10
current occupation vector
5 2 2 0
5 2 2 0
45 -460.089955936911792 0.7207182073D-10
current occupation vector
5 2 2 0
5 2 2 0
46 -460.089955936913043 0.1178696030D-09
current occupation vector
5 2 2 0
5 2 2 0
47 -460.089955936911451 0.6562053678D-10
current occupation vector
5 2 2 0
5 2 2 0
48 -460.089955936911338 0.3098341028D-10
current occupation vector
5 2 2 0
5 2 2 0
49 -460.089955936911508 0.4271563658D-10
current occupation vector
5 2 2 0
5 2 2 0
50 -460.089955936911622 0.8135089824D-10
current occupation vector
5 2 2 0
5 2 2 0
51 -460.089955936913157 0.1573857711D-10
current occupation vector
5 2 2 0
5 2 2 0
52 -460.089955936911736 0.2034539204D-10
current occupation vector
5 2 2 0
5 2 2 0
SCF has converged.
Density matrix saved to file den.dat
total electron number: 18.000000000000018
E(SCF)= -460.089955936912077 0.8347766922D-11
Eigenvector printing suppressed.
@PUTMOS-I, Writing converged MOs to NEWMOS.
@PUTMOS-I, Symmetry 1 Full 6 Partial 3
@PUTMOS-I, Symmetry 2 Full 2 Partial 2
@PUTMOS-I, Symmetry 3 Full 2 Partial 2
@PUTMOS-I, Symmetry 4 Full 0 Partial 1
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 -104.8432796257 -2852.9307227998 SG+ (1)
2 2 -10.5686115764 -287.5865460441 SG+ (1)
3 3 -8.0360247097 -218.6713527587 SG+ (1)
4 28 -8.0331258883 -218.5924718168 PI (2)
5 38 -8.0331258883 -218.5924718168 PI (3)
6 4 -1.1140800954 -30.3156610809 SG+ (1)
7 5 -0.6209685223 -16.8974128014 SG+ (1)
8 29 -0.4718298875 -12.8391441665 PI (2)
9 39 -0.4718298875 -12.8391441665 PI (3)
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10 6 0.1478757964 4.0239050541 SG+ (1)
11 7 0.4253673024 11.5748329306 SG+ A1 (1)
12 30 0.7020123972 19.1027287852 PI (2)
13 40 0.7020123972 19.1027287852 PI (3)
14 8 0.7193644801 19.5749029741 SG+ (1)
15 41 0.8790483466 23.9201219563 PI (3)
16 31 0.8790483466 23.9201219563 PI (2)
17 9 0.9439606200 25.6864747405 SG+ (1)
18 48 0.9807830443 26.6884638612 DE A2 (4)
19 10 0.9807830443 26.6884638617 DE A1 (1)
20 11 1.2656041541 34.4388404000 SG+ (1)
21 42 1.7069245308 46.4477785595 PI (3)
22 32 1.7069245308 46.4477785595 PI 1 (2)
23 12 2.4099424646 65.5778693870 SG+ (1)
24 13 3.3727932895 91.7783727446 SG+ (1)
25 33 4.0847925959 111.1528591513 PI (2)
26 43 4.0847925959 111.1528591513 PI (3)
27 14 4.3277554744 117.7642152901 SG+ (1)
28 15 9.6637132566 262.9630105487 SG+ (1)
29 44 17.2358425110 469.0111260203 PI (3)
30 34 17.2358425110 469.0111260203 PI B (2)
31 16 17.3893785547 473.1890542364 SG+ (1)
32 17 22.0686011335 600.5171758049 SG+ (1)
33 18 61.1702748213 1664.5278265108 SG+ (1)
34 45 63.3419709479 1723.6226833531 PI (3)
35 35 63.3419709479 1723.6226833531 PI (2)
36 19 63.4733722824 1727.1982955001 SG+ (1)
37 46 234.2724415453 6374.8773252401 PI (3)
38 36 234.2724415453 6374.8773252401 PI (2)
39 20 234.3659167062 6377.4209137204 SG+ (1)
40 21 253.7736940931 6905.5333932809 SG+ (1)
41 22 867.4897035644 23605.5952832253 SG+ (1)
42 37 1047.0666571293 28492.1326918299 PI (2)
43 47 1047.0666571293 28492.1326918299 PI (3)
44 23 1047.1322793056 28493.9183620565 SG+ (1)
45 24 2889.3753621623 78623.9019786374 SG+ (1)
46 25 10291.7616309226 280053.0759186626 SG+ (1)
47 26 42995.4016185091 1169964.3759182463 SG+ (1)
48 27 253368.7442389844 6894514.1473720223 SG+ (1)
VSCF finished.
@CHECKOUT-I, Total execution time : 0.8773 seconds.
1.06 seconds walltime passed
--executable xvscf finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xvtran @GETMEM-I, Allocated 381 MB of main memory.
Full RHF integral transformation
The following 5 MOs will be dropped:
1 2 3 6 8
There are 43 active molecular orbitals.
Transformation of IIII integrals :
1 pass through the AO integral file was required.
45895 AO integrals were read.
44135 MO integrals were written to HF2.
Transformation of IIJJ integrals :
1 pass through the AO integral file was required.
32378 AO integrals were read.
29414 MO integrals were written to HF2.
Transformation of IJIJ integrals :
1 pass through the AO integral file was required.
56120 AO integrals were read.
50571 MO integrals were written to HF2.
Transformation of IJKL integrals :
1 pass through the AO integral file was required.
5662 AO integrals were read.
5797 MO integrals were written to HF2.
Summary of active molecular orbitals:
Index Eigenvalue Symmetry Index Eigenvalue Symmetry 1 -1.1140801 1 23 2889.3753622 1
2 -0.6209685 1 24 10291.7616309 1
3 -0.4718299 2 25 42995.4016185 1
4 -0.4718299 3 26 253368.7442390 1
5 0.1478758 1 27 0.7020124 2
6 0.4253673 1 28 0.8790483 2
7 0.7193645 1 29 1.7069245 2
8 0.9439606 1 30 4.0847926 2
9 0.9807830 1 31 17.2358425 2
10 1.2656042 1 32 63.3419709 2
11 2.4099425 1 33 234.2724415 2
12 3.3727933 1 34 1047.0666571 2
13 4.3277555 1 35 0.7020124 3
14 9.6637133 1 36 0.8790483 3
15 17.3893786 1 37 1.7069245 3
16 22.0686011 1 38 4.0847926 3
17 61.1702748 1 39 17.2358425 3
18 63.4733723 1 40 63.3419709 3
19 234.3659167 1 41 234.2724415 3
20 253.7736941 1 42 1047.0666571 3
21 867.4897036 1 43 0.9807830 4
22 1047.1322793 1
@CHECKOUT-I, Total execution time : 0.1011 seconds.
0.11 seconds walltime passed
--executable xvtran finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xintprc @GETMEM-I, Allocated 381 MB of main memory.
@GMOIAA-I, Processing MO integrals for spin case AA.
@GMOIAA-I, Generation of integral list completed.
TYPE NUMBER
---- --------
PPPP 88604
PPPH 34839
PPHH 3530
PHPH 2448
PHHH 474
HHHH 22
TOTAL 129917
eomcc is F
eomcc is F
@FORMT2-I, Second-order MP correlation energies:
----------------------------------------------
E(SCF) = -460.089955936912 a.u.
E2(AA) = -0.019098342493 a.u.
E2(AB) = -0.116321424301 a.u.
E2(TOT) = -0.154518109287 a.u.
Total MP2 energy = -460.244474046199 a.u.
----------------------------------------------
Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
[ 2 2 6 6]-0.03586 [ 2 2 5 5]-0.03342 [ 4 4 35 35]-0.03088 [ 3 3 27 27]-0.03088 [ 4 4 43 43]-0.03066 [ 3 3 43 43]-0.03066 [ 4 4 9 9]-0.03066 [ 3 3 9 9]-0.03066 [ 4 4 36 36]-0.03046 [ 3 3 28 28]-0.03046 [ 2 2 28 28]-0.02543 [ 2 2 36 36]-0.02543 [ 2 2 7 7]-0.02503 [ 4 3 35 27]-0.02273 [ 3 4 27 35]-0.02273 Norm of T2AB vector ( 6966 symmetry allowed elements): 0.1990343459. @CHECKOUT-I, Total execution time : 0.1533 seconds.
0.22 seconds walltime passed
--executable xintprc finished with status 0
calling xvcc
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xvcc @GETMEM-I, Allocated 381 MB of main memory. CCSD(T) energy will be calculated. The total correlation energy is -0.154518109287 a.u. The total correlation energy is -0.166764277805 a.u. Convergence information after 1 iterations: Largest element of residual vector : -0.62336805E-02. Largest element of DIIS residual : -0.62336805E-02. The total correlation energy is -0.169286868862 a.u. Convergence information after 2 iterations: Largest element of residual vector : -0.30594344E-02. Largest element of DIIS residual : -0.19816337E-02. The total correlation energy is -0.170156363721 a.u. Convergence information after 3 iterations: Largest element of residual vector : -0.62415103E-03. Largest element of DIIS residual : 0.24658571E-03. The total correlation energy is -0.170277695973 a.u. Convergence information after 4 iterations: Largest element of residual vector : -0.16197890E-03. Largest element of DIIS residual : -0.65199127E-04. The total correlation energy is -0.170284241913 a.u. Convergence information after 5 iterations: Largest element of residual vector : 0.24912073E-04. Largest element of DIIS residual : 0.19196125E-04. The total correlation energy is -0.170282759759 a.u. Convergence information after 6 iterations: Largest element of residual vector : 0.44052301E-05. Largest element of DIIS residual : 0.18568501E-05. The total correlation energy is -0.170282682101 a.u. Convergence information after 7 iterations: Largest element of residual vector : 0.21184785E-05. Largest element of DIIS residual : 0.15892225E-05. The total correlation energy is -0.170282707067 a.u. Convergence information after 8 iterations: Largest element of residual vector : 0.53428628E-06. Largest element of DIIS residual : -0.17013378E-06. The total correlation energy is -0.170282713711 a.u. Convergence information after 9 iterations: Largest element of residual vector : 0.13435257E-06. Largest element of DIIS residual : 0.24878564E-07. The total correlation energy is -0.170282710226 a.u. Convergence information after 10 iterations: Largest element of residual vector : -0.18071643E-07. Largest element of DIIS residual : -0.10997660E-07. The total correlation energy is -0.170282709680 a.u. Convergence information after 11 iterations: Largest element of residual vector : -0.38261505E-08. Largest element of DIIS residual : -0.26093755E-08. The total correlation energy is -0.170282709645 a.u. Convergence information after 12 iterations: Largest element of residual vector : -0.13690630E-08. Largest element of DIIS residual : -0.54875729E-09. The total correlation energy is -0.170282709687 a.u. Convergence information after 13 iterations: Largest element of residual vector : -0.34823479E-09. Largest element of DIIS residual : -0.19243005E-09. The total correlation energy is -0.170282709700 a.u. Convergence information after 14 iterations: Largest element of residual vector : -0.39371764E-10. Largest element of DIIS residual : -0.25425233E-10. The total correlation energy is -0.170282709701 a.u. Convergence information after 15 iterations: Largest element of residual vector : -0.12785724E-10. Largest element of DIIS residual : -0.62878246E-11. The total correlation energy is -0.170282709701 a.u. Convergence information after 16 iterations: Largest element of residual vector : -0.17815070E-11. Largest element of DIIS residual : -0.10501681E-11. Amplitude equations converged in 16iterations. The total correlation energy is -0.170282709701 a.u. The CC iterations have converged. Largest T1 amplitudes for spin case AA: i a i a i a [ 2 10 ] 0.00882 [ 4 35 ] 0.00410 [ 3 27 ] 0.00410 [ 1 8 ]-0.00402 [ 4 36 ] 0.00359 [ 3 28 ] 0.00359 [ 2 8 ] 0.00345 [ 2 5 ] 0.00218 [ 2 12 ]-0.00216 [ 1 6 ] 0.00200 [ 2 7 ]-0.00199 [ 2 13 ] 0.00156 [ 1 11 ]-0.00147 [ 2 6 ]-0.00113 [ 4 38 ] 0.00109 Norm of T1AA vector ( 60 symmetry allowed elements): 0.0139676755. Largest T2 amplitudes for spin case AB:
_ _ _ _ _ _
i j a b i j a b i j a b
[ 2 2 5 5]-0.04491 [ 2 2 6 6]-0.04353 [ 4 4 35 35]-0.03538 [ 3 3 27 27]-0.03538 [ 4 4 43 43]-0.03515 [ 3 3 43 43]-0.03515 [ 4 4 9 9]-0.03515 [ 3 3 9 9]-0.03515 [ 4 4 36 36]-0.03499 [ 3 3 28 28]-0.03499 [ 2 2 6 5]-0.02923 [ 2 2 5 6]-0.02923 [ 2 2 7 7]-0.02884 [ 2 2 36 36]-0.02816 [ 2 2 28 28]-0.02816 Norm of T2AB vector ( 6966 symmetry allowed elements): 0.2323294685. Summary of iterative solution of CC equations
-----------------------------------------------------------
Correlation Total
Iteration Energy Energy
-----------------------------------------------------------
0 -0.154518109287 -460.244474046199 DIIS
1 -0.166764277805 -460.256720214717 DIIS
2 -0.169286868862 -460.259242805774 DIIS
3 -0.170156363721 -460.260112300633 DIIS
4 -0.170277695973 -460.260233632885 DIIS
5 -0.170284241913 -460.260240178825 DIIS
6 -0.170282759759 -460.260238696671 DIIS
7 -0.170282682101 -460.260238619013 DIIS
8 -0.170282707067 -460.260238643979 DIIS
9 -0.170282713711 -460.260238650623 DIIS
10 -0.170282710226 -460.260238647139 DIIS
11 -0.170282709680 -460.260238646592 DIIS
12 -0.170282709645 -460.260238646557 DIIS
13 -0.170282709687 -460.260238646599 DIIS
14 -0.170282709700 -460.260238646613 DIIS
15 -0.170282709701 -460.260238646613 DIIS
16 -0.170282709701 -460.260238646613 DIIS
-----------------------------------------------------------
A miracle has come to pass. The CC iterations have converged.
E(CCSD) = -460.260238646613
E(CCSD + T(CCSD)) = -460.263060207217
E(CCSD(T)) = -460.263023324827
@CHECKOUT-I, Total execution time : 2.9010 seconds.
--executable xvcc finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xlambda @GETMEM-I, Allocated 381 MB of main memory.
The Lambda equations are solved for CCSD(T).
Initial lambda amplitudes:
Convergence information after 1 iterations:
Largest element of residual vector : -0.25679104E-02.
Largest element of DIIS residual : -0.25679104E-02.
Convergence information after 2 iterations:
Largest element of residual vector : 0.84863811E-03.
Largest element of DIIS residual : 0.72970099E-03.
Convergence information after 3 iterations:
Largest element of residual vector : 0.40005393E-03.
Largest element of DIIS residual : 0.13939835E-03.
Convergence information after 4 iterations:
Largest element of residual vector : 0.10567014E-03.
Largest element of DIIS residual : 0.34708367E-04.
Convergence information after 5 iterations:
Largest element of residual vector : -0.13861191E-04.
Largest element of DIIS residual : -0.75863648E-05.
Convergence information after 6 iterations:
Largest element of residual vector : -0.41259690E-05.
Largest element of DIIS residual : -0.16371420E-05.
Convergence information after 7 iterations:
Largest element of residual vector : -0.90211965E-06.
Largest element of DIIS residual : -0.41427111E-06.
Convergence information after 8 iterations:
Largest element of residual vector : -0.20068285E-06.
Largest element of DIIS residual : -0.93914561E-07.
Convergence information after 9 iterations:
Largest element of residual vector : -0.46534258E-07.
Largest element of DIIS residual : -0.27535688E-07.
Convergence information after 10 iterations:
Largest element of residual vector : -0.15390283E-07.
Largest element of DIIS residual : 0.13274128E-07.
Convergence information after 11 iterations:
Largest element of residual vector : 0.67472128E-08.
Largest element of DIIS residual : 0.47231455E-08.
Convergence information after 12 iterations:
Largest element of residual vector : 0.29016110E-08.
Largest element of DIIS residual : -0.11912003E-08.
Convergence information after 13 iterations:
Largest element of residual vector : 0.66563212E-09.
Largest element of DIIS residual : 0.22861258E-09.
Convergence information after 14 iterations:
Largest element of residual vector : -0.14715365E-09.
Largest element of DIIS residual : -0.70521747E-10.
Convergence information after 15 iterations:
Largest element of residual vector : -0.52867620E-10.
Largest element of DIIS residual : -0.43046625E-10.
Convergence information after 16 iterations:
Largest element of residual vector : -0.20693413E-10.
Largest element of DIIS residual : -0.62229467E-11.
Amplitude equations converged in 16 iterations.
The lambda equations have converged.
@CHECKOUT-I, Total execution time : 2.0453 seconds.
--executable xlambda finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xprepfc2f @GETMEM-I, Allocated 381 MB of main memory. @CHECKOUT-I, Total execution time : 0.0044 seconds. --executable xprepfc2f finished with status 0 --invoking executable-- /Users/cheng/work/cfour/aces2/bin/xvscf There are 48 functions in the AO basis.
There are 4 irreducible representations.
Irrep # of functions
1 27
2 10
3 10
4 1
Parameters for SCF calculation:
SCF reference function: RHF
Maximum number of iterations: 150
Full symmetry point group: CXv
Computational point group: C2v
Initial density matrix: MOREAD
SCF convergence tolerance: 10**(-**)
DIIS convergence acceleration: ON
Latest start for DIIS: 8
DIIS order: 6
Alpha population by irrep: 5 2 2 0
Beta population by irrep: 5 2 2 0
Warning: SCF convergence tolerance of 10**(-**) is not too stringent.
***** Use results with CAUTION!!! *****
Memory information: 159836 words required.
Fock matrices are constructed from AO integral file.
@GETMEM-I, Allocated 0 MB of main memory.
Initialization and symmetry analysis required 0.002 seconds.
total no. of electrons in initial guess : 0.
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 -460.089955936912077 0.0000000000D+00
current occupation vector
5 2 2 0
5 2 2 0
E(SCF)= -460.089955936911679 0.5193231956D-10
current occupation vector
5 2 2 0
5 2 2 0
SCF has converged.
Density matrix saved to file den.dat
total electron number: 18.000000000000014
E(SCF)= -460.089955936912190 0.2697397861D-10
Eigenvector printing suppressed.
@PUTMOS-I, Writing converged MOs to NEWMOS.
@PUTMOS-I, Symmetry 1 Full 6 Partial 3
@PUTMOS-I, Symmetry 2 Full 2 Partial 2
@PUTMOS-I, Symmetry 3 Full 2 Partial 2
@PUTMOS-I, Symmetry 4 Full 0 Partial 1
@PUTMOS-I, NEWMOS already exists and will be deleted.
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113838 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 -104.8432796257 -2852.9307227996 SG+ (1)
2 2 -10.5686115763 -287.5865460440 SG+ (1)
3 3 -8.0360247097 -218.6713527586 SG+ (1)
4 38 -8.0331258883 -218.5924718167 PI (3)
5 28 -8.0331258883 -218.5924718167 PI (2)
6 4 -1.1140800954 -30.3156610809 SG+ (1)
7 5 -0.6209685224 -16.8974128017 SG+ (1)
8 29 -0.4718298875 -12.8391441665 PI (2)
9 39 -0.4718298875 -12.8391441665 PI (3)
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
10 6 0.1478757964 4.0239050540 SG+ (1)
11 7 0.4253673024 11.5748329301 SG+ A1 (1)
12 30 0.7020123972 19.1027287853 PI (2)
13 40 0.7020123972 19.1027287853 PI (3)
14 8 0.7193644801 19.5749029730 SG+ (1)
15 31 0.8790483466 23.9201219563 PI (2)
16 41 0.8790483466 23.9201219563 PI (3)
17 9 0.9439606200 25.6864747405 SG+ (1)
18 10 0.9807830443 26.6884638612 DE A1 (1)
19 48 0.9807830443 26.6884638612 DE A2 (4)
20 11 1.2656041541 34.4388404000 SG+ (1)
21 32 1.7069245308 46.4477785593 PI 1 (2)
22 42 1.7069245308 46.4477785593 PI (3)
23 12 2.4099424646 65.5778693869 SG+ (1)
24 13 3.3727932895 91.7783727443 SG+ (1)
25 33 4.0847925959 111.1528591514 PI (2)
26 43 4.0847925959 111.1528591514 PI (3)
27 14 4.3277554744 117.7642152902 SG+ (1)
28 15 9.6637132566 262.9630105487 SG+ (1)
29 44 17.2358425110 469.0111260204 PI (3)
30 34 17.2358425110 469.0111260204 PI B (2)
31 16 17.3893785547 473.1890542365 SG+ (1)
32 17 22.0686011335 600.5171758045 SG+ (1)
33 18 61.1702748213 1664.5278265109 SG+ (1)
34 45 63.3419709479 1723.6226833532 PI (3)
35 35 63.3419709479 1723.6226833532 PI (2)
36 19 63.4733722824 1727.1982955002 SG+ (1)
37 46 234.2724415453 6374.8773252402 PI (3)
38 36 234.2724415453 6374.8773252402 PI (2)
39 20 234.3659167062 6377.4209137206 SG+ (1)
40 21 253.7736940931 6905.5333932809 SG+ (1)
41 22 867.4897035644 23605.5952832255 SG+ (1)
42 47 1047.0666571293 28492.1326918300 PI (3)
43 37 1047.0666571293 28492.1326918300 PI (2)
44 23 1047.1322793056 28493.9183620566 SG+ (1)
45 24 2889.3753621623 78623.9019786375 SG+ (1)
46 25 10291.7616309227 280053.0759186639 SG+ (1)
47 26 42995.4016185091 1169964.3759182459 SG+ (1)
48 27 253368.7442389847 6894514.1473720297 SG+ (1)
VSCF finished.
@CHECKOUT-I, Total execution time : 0.0694 seconds.
0.14 seconds walltime passed
--executable xvscf finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xvtran @GETMEM-I, Allocated 381 MB of main memory.
Full RHF integral transformation
Transformation of IIII integrals :
1 pass through the AO integral file was required.
45895 AO integrals were read.
69352 MO integrals were written to HF2.
Transformation of IIJJ integrals :
1 pass through the AO integral file was required.
32378 AO integrals were read.
45087 MO integrals were written to HF2.
Transformation of IJIJ integrals :
1 pass through the AO integral file was required.
56120 AO integrals were read.
78693 MO integrals were written to HF2.
Transformation of IJKL integrals :
1 pass through the AO integral file was required.
5662 AO integrals were read.
8031 MO integrals were written to HF2.
Summary of active molecular orbitals:
Index Eigenvalue Symmetry Index Eigenvalue Symmetry 1 -104.8432796 1 25 253.7736941 1
2 -10.5686116 1 26 867.4897036 1
3 -8.0360247 1 27 1047.1322793 1
4 -1.1140801 1 28 2889.3753622 1
5 -0.6209685 1 29 10291.7616309 1
6 -8.0331259 2 30 42995.4016185 1
7 -0.4718299 2 31 253368.7442390 1
8 -8.0331259 3 32 0.7020124 2
9 -0.4718299 3 33 0.8790483 2
10 0.1478758 1 34 1.7069245 2
11 0.4253673 1 35 4.0847926 2
12 0.7193645 1 36 17.2358425 2
13 0.9439606 1 37 63.3419709 2
14 0.9807830 1 38 234.2724415 2
15 1.2656042 1 39 1047.0666571 2
16 2.4099425 1 40 0.7020124 3
17 3.3727933 1 41 0.8790483 3
18 4.3277555 1 42 1.7069245 3
19 9.6637133 1 43 4.0847926 3
20 17.3893786 1 44 17.2358425 3
21 22.0686011 1 45 63.3419709 3
22 61.1702748 1 46 234.2724415 3
23 63.4733723 1 47 1047.0666571 3
24 234.3659167 1 48 0.9807830 4
@CHECKOUT-I, Total execution time : 0.1334 seconds.
0.15 seconds walltime passed
--executable xvtran finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xintprc @GETMEM-I, Allocated 381 MB of main memory.
@GMOIAA-I, Processing MO integrals for spin case AA.
@GMOIAA-I, Generation of integral list completed.
TYPE NUMBER
---- --------
PPPP 87957
PPPH 79148
PPHH 18078
PHPH 10785
PHHH 4844
HHHH 351
TOTAL 201163
eomcc is F
eomcc is F
@CHECKOUT-I, Total execution time : 0.1965 seconds.
--executable xintprc finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xfillfc @GETMEM-I, Allocated 381 MB of main memory. @CHECKOUT-I, Total execution time : 0.1747 seconds. --executable xfillfc finished with status 0 --invoking executable-- /Users/cheng/work/cfour/aces2/bin/xdens @GETMEM-I, Allocated 381 MB of main memory.
CCSD(T) density and intermediates are calculated.
The perturbed orbitals are chosen canonical.
The iterative expansion of D(ai) converged after 15 iterations.
----------------------------------------------------------------------
Natural orbital occupation numbers
----------------------------------------------------------------------
2.00001 2.00001 2.00000 2.00000 2.00000 1.98213 1.96326 1.96326
1.95523 0.03475 0.01467 0.01467 0.01431 0.01431 0.01010 0.01004
0.01004 0.00670 0.00232 0.00110 0.00110 0.00084 0.00032 0.00032
0.00023 0.00016 0.00009 0.00003 0.00001 0.00001 0.00001 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Trace of density matrix : 18.0000000000.
----------------------------------------------------------------------
Density calculation successfully completed.
@CHECKOUT-I, Total execution time : 0.8299 seconds.
0.93 seconds walltime passed
--executable xdens finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xanti @GETMEM-I, Allocated 381 MB of main memory.
CCSD(T) MO gammas will be sorted to Mulliken order.
@CHECKOUT-I, Total execution time : 0.8995 seconds.
1.05 seconds walltime passed
--executable xanti finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xbcktrn @GETMEM-I, Allocated 381 MB of main memory.
@CHECKOUT-I, Total execution time : 0.1027 seconds.
0.11 seconds walltime passed
--executable xbcktrn finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xvdint @GETMEM-I, Allocated 381 MB of main memory.
One- and two-electron integral derivatives are calculated
for RHF-CC/MBPT gradients and dipole moments.
Spherical gaussians are used.
Kinetic energy integral gradient
--------------------------------
H #1 z -0.4485949828
CL#2 z 0.4485949828
H #1 0.0000000000 0.0000000000 -0.4485949828
CL#2 0.0000000000 0.0000000000 0.4485949828
Nuclear attraction integral gradient
------------------------------------
H #1 z 8.1563055975
CL#2 z -8.1563055975
H #1 0.0000000000 0.0000000000 8.1563055975
CL#2 0.0000000000 0.0000000000 -8.1563055975
Reorthonormalization gradient
-----------------------------
H #1 z -0.2601523760
CL#2 z 0.2601523760
H #1 0.0000000000 0.0000000000 -0.2601523760
CL#2 0.0000000000 0.0000000000 0.2601523760
Electronic contributions to dipole moment
-----------------------------------------
au Debye
z -0.68014191 -1.72874860
Conversion factor used: 1 a.u. = 2.54174691 Debye
Evaluation of 1e integral derivatives required 0.03 seconds.
here 1 F 49979386 19209
Evaluation of 2el integral derivatives
Two-electron integral gradient
------------------------------
H #1 z -4.5237536486
CL#2 z 4.5237536486
H #1 0.0000000000 0.0000000000 -4.5237536486
CL#2 0.0000000000 0.0000000000 4.5237536486
Evaluation of 2e integral derivatives required 0.19 seconds.
Molecular gradient
------------------
H #1 z -0.0067829371
CL#2 z 0.0067829371
H #1 0.0000000000 0.0000000000 -0.0067829371
CL#2 0.0000000000 0.0000000000 0.0067829371
Molecular gradient norm 0.959E-02
Total dipole moment
-------------------
au Debye
z 0.51389929 1.30620192
Conversion factor used: 1 a.u. = 2.54174691 Debye
@CHECKOUT-I, Total execution time : 0.2158 seconds.
0.41 seconds walltime passed
--executable xvdint finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xjoda JODA beginning optimization cycle # 1.
igrd and ihes are 0 0
fetching hessian 36
iavhes is 0
Internal coordinate forces and energy gradients (atomic units):
R dV/dR R dV/dR R dV/dR
[R1 ] 2.40850 -0.0067829
0 0 0 ****
Optimization cycle 1. Updating structure with Newton-Raphson step.
@EFOL-I, Current internal coordinate Hessian written to FCMINT.
Hessian matrix in totally symmetric symmetry coordinates:
R1
R1 1.000000
The eigenvectors of the Hessian matrix:
1
R1 1.000000
The eigenvalues of the Hessian matrix:
1.00000
Gradients along Hessian eigenvectors:
-0.00678
There are 0 negative eigenvalues.
Summary of Optimization Cycle:
The maximum unscaled step is: 0.00678.
Scale factor set to: 1.00000.
Forces are in hartree/bohr and hartree/radian.
Parameter values are in Angstroms and degrees.
Parameter dV/dR Step Rold Rnew R1 -0.0067829371 0.0035893750 1.2745244000 1.2781137750 Minimum force: 0.006782937 / RMS force: 0.006782937 RMS gradient is below .10000E+00. Convergence criterion satisfied. Optimization completed. Interatomic distance matrix (Angstroms)
H CL
[ 1] [ 2]
H [ 1] 0.00000
CL [ 2] 1.27452 0.00000
@EFOL-I, Writing out completion flag to disk
0.01 seconds walltime passed
--executable xjoda finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xvprop @GETMEM-I, Allocated 381 MB of main memory.
Property integrals will be calculated.
--------------------------------------------------------------
Property evaluated at
Property type X Y Z
--------------------------------------------------------------
Dipole moment ---- ---- ----
Quadrupole moment ---- ---- ----
Octopole moment ---- ---- ----
Relativisitic corr. ---- ---- ----
Second moment 0.0000000 0.0000000 -0.0000000
Electron density -0.0000000 0.0000000 2.3410325
Electron density 0.0000000 0.0000000 -0.0674701
Field gradient -0.0000000 0.0000000 2.3410325
Field gradient 0.0000000 0.0000000 -0.0674701
Potential -0.0000000 0.0000000 2.3410325
Potential 0.0000000 0.0000000 -0.0674701
--------------------------------------------------------------
@CHECKOUT-I, Total execution time : 0.1855 seconds.
--executable xvprop finished with status 0
--invoking executable--
/Users/cheng/work/cfour/aces2/bin/xprops @DRVPRP-I, Properties computed from the SCF density matrix follow.
Components of electric dipole moment
X = -0.0000000000 Y = -0.0000000000 Z = 0.5565702785
Components of second moment
XX = 10.3002802452 YY = 10.3002802452 ZZ = 13.0744196603
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric quadrupole moment
XX = -1.3918406487 YY = -1.3918406487 ZZ = 2.7836812975
XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000
Components of electric octopole moment
XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 3.5194695606
XXY = 0.0000000000 XXZ = -1.7597347803 XYY = 0.0000000000
YYZ = -1.7597347803 XZZ = 0.0000000000 YZZ = 0.0000000000
XYZ = 0.0000000000
Relativistic correction to the energy
Darwin = 4.4532342589 p**4 = -5.8542594667 Total = -1.4010252078
Charge densities at atomic centers
Z-matrix Charge
center Density
1 0.3377745208
2 3131.6527798155
Electric field gradient at atomic centers
Z-matrix center 1:
XX = -0.1579945941 YY = -0.1579945941 ZZ = 0.3159891882
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Z-matrix center 2:
XX = -1.8673192145 YY = -1.8673192145 ZZ = 3.7346384300
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Electrostatic potential at atomic centers
Z-matrix Potential
center [<1/r>]
1 -0.9349193462
2 -64.4087432987
@DRVPRP-I, Properties computed from the correlated density matrix follow.
Components of electric dipole moment
X = -0.0000000000 Y = -0.0000000000 Z = 0.5138992860
Components of second moment
XX = 10.2390281024 YY = 10.2390281024 ZZ = 13.1895366471
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric quadrupole moment
XX = -1.3036560850 YY = -1.3036560850 ZZ = 2.6073121700
XY = 0.0000000000 XZ = -0.0000000000 YZ = -0.0000000000
Components of electric octopole moment
XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 3.2012614074
XXY = 0.0000000000 XXZ = -1.6006307037 XYY = 0.0000000000
YYZ = -1.6006307037 XZZ = 0.0000000000 YZZ = 0.0000000000
XYZ = 0.0000000000
Relativistic correction to the energy
Darwin = 4.4533855658 p**4 = -5.8545543241 Total = -1.4011687583
Charge densities at atomic centers
Z-matrix Charge
center Density
1 0.3495773097
2 3131.7584899210
Electric field gradient at atomic centers
Z-matrix center 1:
XX = -0.1625416911 YY = -0.1625416911 ZZ = 0.3250833821
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Z-matrix center 2:
XX = -1.8485442264 YY = -1.8485442264 ZZ = 3.6970884539
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Electrostatic potential at atomic centers
Z-matrix Potential
center [<1/r>]
1 -0.9506503494
2 -64.4164357989
Mulliken population analysis of SCF density.
Total density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 S 0.00598250
1 S 0.10876143
1 S 0.53835777
1 S 0.11372322
1 P 0.01151309
1 P 0.01151309
1 P 0.02721627
2 S 0.00001121
2 S 0.00033207
2 S 0.00452525
2 S 0.03721249
2 S 0.19341073
2 S 0.58959540
2 S 0.82441875
2 S 0.30790620
2 S 0.90978834
2 S 1.08773950
2 S 0.98353073
2 S 0.97834296
2 P 0.00099696
2 P 0.02682139
2 P 0.22854619
2 P 0.74547274
2 P 0.83459395
2 P 0.00099696
2 P 0.02682139
2 P 0.22854619
2 P 0.74547274
2 P 0.83459395
2 P 0.00097310
2 P 0.02619920
2 P 0.22347220
2 P 0.73348185
2 P 0.83898211
2 P 0.27762262
2 P 0.99730515
2 P 0.87637930
2 P 0.27762262
2 P 0.99730515
2 P 0.87637930
2 P 0.25174002
2 P 0.71755581
2 P 0.47134335
2 D 0.00423292
2 D 0.00000000
2 D 0.00074860
2 D 0.00423292
2 D 0.00074860
2 D 0.01693168
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.81706737
2 17.18293263
-------------------------------------------------------
Mulliken population analysis of CCSD(T) density.
Total density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 S 0.00616549
1 S 0.11442998
1 S 0.54546512
1 S 0.11885702
1 P 0.01450042
1 P 0.01450042
1 P 0.02457237
2 S 0.00001121
2 S 0.00033208
2 S 0.00452540
2 S 0.03721377
2 S 0.19341652
2 S 0.58961124
2 S 0.82441647
2 S 0.30785597
2 S 0.91012856
2 S 1.08755840
2 S 0.99328203
2 S 0.95835478
2 P 0.00099703
2 P 0.02681979
2 P 0.22855650
2 P 0.74534204
2 P 0.83430463
2 P 0.00099703
2 P 0.02681979
2 P 0.22855650
2 P 0.74534204
2 P 0.83430463
2 P 0.00097338
2 P 0.02620364
2 P 0.22352940
2 P 0.73346868
2 P 0.83861181
2 P 0.27996940
2 P 0.98755054
2 P 0.85707866
2 P 0.27996940
2 P 0.98755054
2 P 0.85707866
2 P 0.25445736
2 P 0.71111677
2 P 0.45381870
2 D 0.01285534
2 D 0.01430572
2 D 0.01427975
2 D 0.01285534
2 D 0.01427975
2 D 0.02280992
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.83849082
2 17.16150918
-------------------------------------------------------
--executable xprops finished with status 0
The final electronic energy is -460.263023324827486 a.u.
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CFOUR is partially supported by the U.S. National Science Foundation.