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Last active June 14, 2021 16:56
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CFOUR molden
Raw
CFOURissues
CFOUR issues
-> CFOUR outputs "[Molden Format]white space" rather than [Molden Format]". Needs .strip()
-> CFOUR also puts "[Molden Format]" in the file twice.
-> We have run zero electron calculations with d,f,g,h functions individually to assist with the normalization and ordering.
-> CFOUR converts the AO basis back to the cartesian basis (regardless of if it was run in the spherical basis)
Raw
donly_cart_cfour.out
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/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 Florida Universitaet Mainz
Gainesville, FL 32611, USA D-55099 Mainz, Germany
Department of Chemistry Fakultaet fuer Chemie und Biowiss.
Johns Hopkins University Karlsruher Institut fuer Technologie
Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany
Department of Chemistry Department of Physical Chemistry
Southern Methodist University Eotvos Lorand University
Dallas, TX 75275, USA H-1053 Budapest, Hungary
Version 2.1
login0.crc.pitt.edu
Mon Jun 14 11:33:34 EDT 2021
integer*8 version is running
********************************************************************************
* Input from ZMAT file *
********************************************************************************
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=OFF
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Donly
********************************************************************************
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
-------------------------------------------------------------------
CFOUR Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
ABCDTYPE IABCDT AOBASIS [ 2] ***
ANHARMONIC IANHAR OFF [ 0] ***
ANH_ALGORIT IANALG STANDARD [ 0] ***
ANH_DERIVAT IANDER SECOND [ 1] ***
ANH_MODE ANHMOD VIBRATION [ 0] ***
ANH_STEPSIZ ICUBST 50000 x 10-6
ANH_SYMMETR IANHSM ABELIAN [ 0] ***
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
AV_SCF IAVSCF OFF [ 0] ***
BASIS IBASIS SPECIAL [ 0] ***
BOTHVECTORS BOTHVC OFF [ 0] ***
BOX_POTENT IPIAB OFF [ 0] ***
BREIT IBREIT OFF [ 0] ***
BRUCK_CONV IBRTOL 10D- 4 ***
BRUECKNER IBRKNR OFF [ 0] ***
BUFFERSIZE IBUFFS 4096 ***
CACHE_RECS ICHREC 10 ***
CALCLEVEL ICLLVL SCF [ 0] ***
CCORBOPT ICCORB OFF [ 0] x 0.01
CC_CONV ICCCNV 10D- 7 ***
CC_EXPORDER ICCEOR 0 ***
CC_EXTRAPOL ICCEXT DIIS [ 1] ***
CC_GUESS ICCGES MP2 [ 0] ***
CC_MAXCYC ICCCYC 0 cycles
CC_PROGRAM ICCPRO VCC [ 0] ***
CHARGE ICHRGE 1 ***
CHOLESKY ICHOLE OFF [ 0] ***
CIS_CONV ICISTL 5 ***
COMM_SIZE IPSIZE *** ***
CONSTANT ICONST OLD [ 1] ***
CONTINUUM ICONTU NONE [ 0] ***
CONTRACTION ICNTYP GENERAL [ 1] ***
COORDINATES ICOORD CARTESIAN [ 1] ***
CPHF_CONVER ICPHFT 10D- 16 ***
CPHF_MAXCYC ICPHFC 64 cycles
CUBIC ICUBIC OFF [ 0] ***
CURVILINEAR ICURVY OFF [ 0] ***
DBOC IDBOC OFF [ 0] ***
DCT IDCT OFF [ 0] ***
DERIV_LEV IDRLVL FIRST [ 1] ***
DEVMEM_SIZE IDVMEM ********* MByte
DIAG_MRCC IEOMST 10D- 0 ***
DIFF_TYPE IDIFTY RELAXED [ 0] ***
DIRECT IDIRCT OFF [ 0] ***
DROPMO IDRPMO NONE
ECP IECP OFF [ 0] ***
EIGENVECTOR IVEC 1 ***
EL_ANHARM IELANH OFF [ 0] ***
EOMFOLLOW IEOMSR ENERGY [ 0] ***
EOMIP IEOMIP OFF [ 0] ***
EOMLEVEL HBARFM SAME [ 0] ***
EOM_MRCC IMRCCE NEW [ 1] ***
EOM_NONIT EOMNON OFF [ 0] ***
EOM_NSING IEOMSI 10D- 0 ***
EOM_NSTATES IMRCCD DAVIDSON [ 0] ***
EOM_NTRIP IEOMTR 10D- 0 ***
EOM_ORDER IEXORD ENERGY [ 0] ***
EOM_PROPSTA IEOMST 0 ***
ESTATE_CONV IEXTOL 10D- 5 ***
ESTATE_DIAG IEXDIG ITERATIVE [ 0] ***
ESTATE_LOCK IESLOC ON [ 1] ***
ESTATE_MAXC IEXMXC 40 ***
ESTATE_PROP IEXPRP OFF [ 0] ***
EVAL_HESS IRECAL 0 # of cyc.
EXCITATION IEXCIT 0 ***
EXCITE IEXCIT NONE [ 0] ***
EXTERN_POT IEXPOT OFF [ 0] ***
FCGRADNEW IFCGNW OFF [ 0] ***
FC_FIELD IFINFC 0 x 10-6
FD_CALTYPE IFDCAL GRADONLY [ 0] ***
FD_PROJECT IFDPRJ OFF [ 1] ***
FD_STEPSIZE IDISFD 0 10-4 bohr
FD_USEGROUP IFDGRP FULL [ 0] ***
FILE_RECSIZ IFLREC 4096 words
FINITE_PERT IFIPER 0 x 10-6
FIXGEOM IFIXGM OFF [ 0] ***
FOCK IFOCK AO [ 1] ***
FREQ_ALGORI IVIALG STANDARD [ 0] ***
FROZEN_CORE IFROCO OFF [ 0] ***
GAMMA_ABCD IGABCD DIRECT [ 1] ***
GAMMA_ABCI IGABCI STORE [ 0] ***
GENBAS_1 IGNBS1 0 ***
GENBAS_2 IGNBS2 0 ***
GENBAS_3 IGNBS3 0 ***
GENBAS_4 IGNBS4 0 ***
GEO_CONV ICONTL 5 H/bohr
GEO_MAXCYC IOPTCY 50 ***
GEO_MAXSTEP IMXSTP 300 millibohr
GEO_METHOD INR SINGLE_POINT[ 5] ***
GIAO IGIAO OFF [ 1] ***
GIMIC IGIMIC OFF [ 0] ***
GRID IGRID OFF [ 0] ***
GRID_ALGO IGALGO SERIAL [ 0] ***
GUESS IGUESS MOREAD [ 0] ***
HBAR IHBAR OFF [ 0] ***
HESS_TYPE IHESTP SCF [ 0] ***
HF2_FILE IHF2Fl USE [ 1] ***
HFSTABILITY ISTABL OFF [ 0] ***
INCORE INCORE OFF [ 0] ***
INPUT_MRCC IMRCC ON [ 1] ***
INTEGRALS INTTYP VMOL [ 1] ***
JODA_PRINT IJPRNT 0 ***
KEYWORD_OUT IDMPKW NO [ 0] ***
LINDEP_TOL ILINDP 8 ***
LINEQ_CONV IZTACN 10D- 7 cycles
LINEQ_EXPOR ILMAXD 5 ***
LINEQ_MAXCY ILMAXC 100 ***
LINEQ_TYPE ILTYPE DIIS [ 1] ***
LOCK_ORBOCC ILOCOC OFF [ 0] ***
MEMORY_SIZE IMEMSZ 125000000 words
MEM_UNIT IMEMU GB [ 3] ***
MRCC IMRCCC OFF [ 0] ***
MULTIPLICTY IMULTP 1 ***
NACOUPLING IVCOUP OFF [ 0] ***
NEGEVAL IDIE ABORT [ 0] ***
NEWNORM INEWNO OFF [ 0] ***
NON-HF INONHF OFF [ 0] ***
NTOP_TAMP ITOPT2 15 ***
NUC_MODEL INUCMO POINT [ 0] ***
OCCUPATION IOCCU ESTIMATED BY SCF
OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] ***
OPTVIB IOPTVB OFF [ 0] ***
ORBITALS IORBTP STANDARD [ 0] ***
PARALLEL IPARAL ON [ 1] ***
PARA_INT IPINTS ON [ 1] ***
PARA_PRINT IPPRIN 0 ***
PERT_ORB IPTORB STANDARD [ 0] ***
POINTS IGRDFD 0 ***
PRINT IPRNT 1 ***
PROPS IPROPS FIRST_ORDER [ 1] ***
PROP_INTEGR IINTYP INTERNAL [ 0] ***
PSI IPSI OFF [ 0] ***
QC_ALG IQCALG FLM [ 0] ***
QC_LINALG IQCLIN TRIDIAG [ 2] ***
QC_MAXCYC IQCMAX 10D-100 cycles
QC_MAXSCFCY IQCMSC 10D- 15 cycles
QC_RTRUST IQCRTR 10D- 0 x 10-3
QC_SKIPSCF IQCSKI OFF [ 0] ***
QC_START IQCSTA 10D- 1 ***
QRHFGUESS IQGUES OFF [ 0] ***
QUARTIC IQUART OFF [ 0] ***
RAMAN_INT IRAMIN OFF [ 0] ***
RAMAN_ORB IRAMRE UNRELAXED [ 0] ***
RDO IRDOFM ON [ 1] ***
REDUCE_REPR REDREP Ir [ 0] ***
REFERENCE IREFNC UHF [ 1] ***
RELATIVIST IRELAT OFF [ 0] ***
RELAX_DENS IRDENS OFF [ 0] ***
RESET_FLAGS IRESET OFF [ 0] ***
RESTART_CC ICCRES OFF [ 0] ***
ROT_EVEC ROTVEC 0 ***
SAVE_INTS ISVINT OFF [ 0] ***
SCALE_ON ISTCRT 0 ***
SCF_CONV ISCFCV 10D- 7 ***
SCF_DAMPING IDAMP 0 x 10-3
SCF_EXPORDE IRPPOR 6 ***
SCF_EXPSTAR IRPPLS 8 ***
SCF_EXTRAPO IRPP ON [ 1] ***
SCF_MAXCYC ISCFCY 30 cycles
SCF_NOSTOP ISCFST OFF [ 0] ***
SCF_PRINT ISCFPR 0 ***
SCF_PROG ISCFPR SCF [ 0] ***
SD_FIELD IFINSD 0 x 10-6
SOPERT IPERSO OFF [ 0] ***
SPHERICAL IDFGHI OFF [ 0] ***
SPINORBIT ISOCAL OFF [ 0] ***
SPINROTATIO ISRCON OFF [ 0] ***
SPIN_FLIP ISPFLP OFF [ 0] ***
SPIN_ORBIT ISPORB OFF [ 0] ***
SPIN_SCAL ISCSMP OFF [ 0] ***
STEEPSCALE ISTPSC 1000 x 10-3
SUBGROUP ISUBGP DEFAULT [ 0] ***
SUBGRPAXIS ISBXYZ X [ 0] ***
SYMMETRY ISYM ON [ 0] ***
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
T3_EXTRAPOL IT3EXT OFF [ 0] ***
T4_EXTRAPOL IT4EXP OFF [ 0] ***
TAMP_SUM IEVERY 0 ***
TESTSUITE ITESTS OFF [ 0] ***
THERMOCH ITHERM OFF [ 0] ***
TOL_CHOLESK ITOLCH 10D- 4 ***
TRANGRAD IRESRM OFF [ 0] ***
TRANS_INV ITRAIN USE [ 0] ***
TREAT_PERT ITREAT SIMULTANEOUS[ 0] ***
TRIP_ALGORI ITRALG NORMAL [ 0] ***
UIJ_THRESHO IUIJTH 1 ***
UNITS IUNITS ANGSTROM [ 0] ***
UNOS IUNOS OFF [ 0] ***
UPDATE_HESS IHUPDT ON [ 1] ***
VIBPHASE ISETPH STANDARD [ 0] ***
VIBRATION IVIB NO [ 0] ***
VIB_ALGORIT IGEALG STANDARD [ 0] ***
VNATORB IVNORB OFF [ 0] ***
VTRAN IVTRAN PARTIAL [ 2] ***
XFIELD IXEFLD 0 x 10-6
XFORM_TOL IXFTOL 10D- 11 ***
YFIELD IYEFLD 0 x 10-6
ZFIELD IZEFLD 0 x 10-6
ZSCALE_EXP IZEXPS OFF [ 0] ***
-------------------------------------------------------------------
@GETXYZ-I, 1 atoms read from ZMAT.
Rotational constants (in cm-1):
Rotational constants (in MHz):
********************************************************************************
The full molecular point group is I h .
The largest Abelian subgroup of the full molecular point group is D2h .
The computational point group is D2h .
********************************************************************************
ECPDATA file not present. Using default ECPDATA.
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
There are 6 basis functions.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 0.23 seconds.
--executable xjoda finished with status 0 in 0.26 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvmol
SERIAL VERSION OF MOLECULE STARTED
********************************************************************************
INPUT FROM MOL FILE
********************************************************************************
INTGRL 1 0 1 0 0 0 0 0 1
*** CFOUR Program System (Release V0.1) ***
WATER TEST
1 3 X Y Z 0.10E-08 0 0
9999.00 3.00
1.00000000 1 3 0 0 1
H #1 0.000000000000000 0.000000000000000 0.000000000000000
1 1
0.500000000000000 1.00000000000000
FINISH
********************************************************************************
ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED.
CARTESIAN GAUSSIANS ARE USED.
1 TYPES OF ATOMS
3 SYMMETRY OPERATIONS
REFLECTION IN THE YZ-PLANE
REFLECTION IN THE XZ-PLANE
REFLECTION IN THE XY-PLANE
INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED.
ATOMIC TYPE NUMBER 1 :
-----------------------
NUCLEAR CHARGE: 1
NUMBER OF SYMMETRY INDEPENDENT ATOMS: 1
HIGHEST ORBITAL TYPE: D
0 GROUPS OF CGTOS OF S TYPE
0 GROUPS OF CGTOS OF P TYPE
1 GROUPS OF CGTOS OF D TYPE
NUCLEAR COORDINATES (IN A.U.) ARE :
H #1 0.000000000000000 0.000000000000000 0.000000000000000
INTERNUCLEAR DISTANCES (A) :
FOR ATOM H #1 (COORDINATES : 0.00000 0.00000 0.00000)
GROUP MULTIPLICATION TABLE :
1 2 3 4 5 6 7 8
2 1 4 3 6 5 8 7
3 4 1 2 7 8 5 6
4 3 2 1 8 7 6 5
5 6 7 8 1 2 3 4
6 5 8 7 2 1 4 3
7 8 5 6 3 4 1 2
8 7 6 5 4 3 2 1
GAUSSIAN BASIS INFORMATION :
ATOM EXPONENT COEFFICIENTS
H #1 1 XX
+ 1 0.500000 1.0000000
H #1 1 XY
+ 2 0.500000 1.0000000
H #1 1 XZ
+ 3 0.500000 1.0000000
H #1 1 YY
+ 4 0.500000 1.0000000
H #1 1 YZ
+ 5 0.500000 1.0000000
H #1 1 ZZ
+ 6 0.500000 1.0000000
6 6
1 2 3 4 5 6
1
SYMMETRY TRANSFORMATION INFO
6 SYMMETRY ADAPTED BASIS FUNCTIONS
IRREDUCIBLE REPRESENTATION NUMBER 1
1 1 H #1 1 1 1.0
2 2 H #1 1 4 1.0
3 3 H #1 1 6 1.0
IRREDUCIBLE REPRESENTATION NUMBER 4
4 1 H #1 1 2 1.0
IRREDUCIBLE REPRESENTATION NUMBER 6
5 1 H #1 1 3 1.0
IRREDUCIBLE REPRESENTATION NUMBER 7
6 1 H #1 1 5 1.0
NUCLEAR REPULSION ENERGY : 0.0000000000 A.U.
@MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.00/ 0.01 SECONDS.
@TWOEL-I, 24 INTEGRALS OF SYMMETRY TYPE I I I I
@TWOEL-I, 21 INTEGRALS OF SYMMETRY TYPE I J I J
@TWOEL-I, 21 INTEGRALS OF SYMMETRY TYPE I I J J
@TWOEL-I, 9 INTEGRALS OF SYMMETRY TYPE I J K L
@TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 75.
@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.00/ 0.02 SECONDS.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.04 seconds.
OMP_NUM_THREADS not specified; defaulting to 1
Running with 1 threads/proc
--executable xvmol finished with status 0 in 0.06 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvmol2ja
@GETMEM-I, Allocated 953 MB of main memory.
ZMAT order <=> comp order: mapping vector
1 1
@CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds.
--executable xvmol2ja finished with status 0 in 0.03 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvprop
@GETMEM-I, Allocated 953 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 0.0000000
Field gradient 0.0000000 0.0000000 0.0000000
Potential 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds.
--executable xvprop finished with status 0 in 0.05 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvscf
There are 6 functions in the AO basis.
There are 8 irreducible representations.
Irrep # of functions
1 3
2 0
3 0
4 1
5 0
6 1
7 1
8 0
Parameters for SCF calculation:
SCF reference function: UHF
Maximum number of iterations: 30
Full symmetry point group: I h
Computational point group: D2h
Initial density matrix: CORE
SCF convergence tolerance: 10**(- 7)
DIIS convergence acceleration: ON
Latest start for DIIS: 8
DIIS order: 6
Memory information: 53554 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, Routine entered.
@INITGES-I, Occupancies from core Hamiltonian:
Alpha population by irrep: 0 0 0 0 0 0 0 0
Beta population by irrep: 0 0 0 0 0 0 0 0
total no. of electrons in initial guess : 0.000000000000000E+000
total no. of electrons in initial guess : 0.000000000000000E+000
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
E(SCF)= 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
SCF has converged.
Density matrix saved to file den.dat
total alpha spin electron number: 0.000000000000000E+000
total beta spin electron number: 0.000000000000000E+000
E(SCF)= 0.000000000000000 0.0000000000D+00
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 (ALPHA)
MO # 1 MO # 2 MO # 3
BASIS\ORB E -0.05180 1.14820 1.14820
---------- ---------- ----------
1; H #1 0.25820 0.54837 0.18063
2; H #1 0.25820 -0.43061 0.38458
3; H #1 0.25820 -0.11775 -0.56521
SYMMETRY BLOCK 2 (ALPHA)
SYMMETRY BLOCK 3 (ALPHA)
SYMMETRY BLOCK 4 (ALPHA)
MO # 4
BASIS\ORB E 1.14820
----------
4; H #1 1.00000
SYMMETRY BLOCK 5 (ALPHA)
SYMMETRY BLOCK 6 (ALPHA)
MO # 5
BASIS\ORB E 1.14820
----------
5; H #1 1.00000
SYMMETRY BLOCK 7 (ALPHA)
MO # 6
BASIS\ORB E 1.14820
----------
6; H #1 1.00000
SYMMETRY BLOCK 8 (ALPHA)
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 ( BETA)
MO # 1 MO # 2 MO # 3
BASIS\ORB E -0.05180 1.14820 1.14820
---------- ---------- ----------
1; H #1 0.25820 0.54837 0.18063
2; H #1 0.25820 -0.43061 0.38458
3; H #1 0.25820 -0.11775 -0.56521
SYMMETRY BLOCK 2 ( BETA)
SYMMETRY BLOCK 3 ( BETA)
SYMMETRY BLOCK 4 ( BETA)
MO # 4
BASIS\ORB E 1.14820
----------
4; H #1 1.00000
SYMMETRY BLOCK 5 ( BETA)
SYMMETRY BLOCK 6 ( BETA)
MO # 5
BASIS\ORB E 1.14820
----------
5; H #1 1.00000
SYMMETRY BLOCK 7 ( BETA)
MO # 6
BASIS\ORB E 1.14820
----------
6; H #1 1.00000
SYMMETRY BLOCK 8 ( BETA)
The average multiplicity is 1.0000000
The expectation value of S**2 is 0.0000000
@PUTMOS-I, Writing converged MOs to NEWMOS.
@PUTMOS-I, Symmetry 1 Full Blocks 0 Partial Blocksize 3
@PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 1
@PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 1
@PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 1
@PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Writing converged Fock matrix to NEWFOCK.
@PUTFOCK-I, Symmetry 1 Full Blocks 0 Partial Blocksize 3
@PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 1
@PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 1
@PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 1
@PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0
--------------------------------------------------------------------------------
Eigenvalue -0.051802 1.148198 1.148198 1.148198 1.148198
Symmetry Ag Hg Hg Hg Hg
--------------------------------------------------------------------------------
1 DX2 0.2581989 0.0000000 0.0000000 0.0000000 0.5483667
1 DXY 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
1 DXZ 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
1 DY2 0.2581989 0.0000000 0.0000000 0.0000000 -0.4306137
1 DYZ 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
1 DZZ 0.2581989 0.0000000 0.0000000 0.0000000 -0.1177530
--------------------------------------------------------------------------------
Eigenvalue 1.148198
Symmetry Hg
--------------------------------------------------------------------------------
1 DX2 0.1806302
1 DXY 0.0000000
1 DXZ 0.0000000
1 DY2 0.3845844
1 DYZ 0.0000000
1 DZZ -0.5652146
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Eigenvalue -0.051802 1.148198 1.148198 1.148198 1.148198
Symmetry Ag Hg Hg Hg Hg
--------------------------------------------------------------------------------
1 DX2 0.2581989 0.0000000 0.0000000 0.0000000 0.5483667
1 DXY 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000
1 DXZ 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
1 DY2 0.2581989 0.0000000 0.0000000 0.0000000 -0.4306137
1 DYZ 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
1 DZZ 0.2581989 0.0000000 0.0000000 0.0000000 -0.1177530
--------------------------------------------------------------------------------
Eigenvalue 1.148198
Symmetry Hg
--------------------------------------------------------------------------------
1 DX2 0.1806302
1 DXY 0.0000000
1 DXZ 0.0000000
1 DY2 0.3845844
1 DYZ 0.0000000
1 DZZ -0.5652146
--------------------------------------------------------------------------------
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 -0.0518022225 -1.4096101361 Ag Ag (1)
2 4 1.1481977775 31.2440499439 Hg B1g (4)
3 5 1.1481977775 31.2440499439 Hg B3g (6)
4 6 1.1481977775 31.2440499439 Hg B2g (7)
5 2 1.1481977775 31.2440499439 Hg Ag (1)
6 3 1.1481977775 31.2440499439 Hg Ag (1)
ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 -0.0518022225 -1.4096101361 Ag Ag (1)
2 4 1.1481977775 31.2440499439 Hg B1g (4)
3 5 1.1481977775 31.2440499439 Hg B3g (6)
4 6 1.1481977775 31.2440499439 Hg B2g (7)
5 2 1.1481977775 31.2440499439 Hg Ag (1)
6 3 1.1481977775 31.2440499439 Hg Ag (1)
VSCF finished.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.06 seconds.
--executable xvscf finished with status 0 in 0.08 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xprops
occupation vector 0
@DRVPRP-I, Properties computed from the SCF density matrix follow.
Components of electric dipole moment
X = 0.0000000000 Y = 0.0000000000 Z = 0.0000000000
Components of second moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric quadrupole moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric octopole moment
XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 0.0000000000
XXY = 0.0000000000 XXZ = 0.0000000000 XYY = 0.0000000000
YYZ = 0.0000000000 XZZ = 0.0000000000 YZZ = 0.0000000000
XYZ = 0.0000000000
Relativistic correction to the energy
Darwin = 0.0000000000 p**4 = 0.0000000000 Total = 0.0000000000
Charge densities at atomic centers
Z-matrix Charge
center Density
1 0.0000000000
Spin densities at atomic centers
Z-matrix Spin
center Density
1 0.0000000000
Dipole-dipole contributions to HFS at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In MHz, Mass number 1
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 2
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 3
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
Electric field gradient at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In kHz, Mass number 2
CHIxx = 0.00000
CHIyy = 0.00000
CHIzz = 0.00000
CHIxy = 0.00000
CHIxz = 0.00000
CHIyz = 0.00000
Electrostatic potential at atomic centers
Z-matrix Potential
center [<1/r>]
1 0.0000000000
Mulliken population analysis of SCF density.
Alph density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Beta density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Spin density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.04 seconds.
--executable xprops finished with status 0 in 0.05 seconds (walltime).
The final electronic energy is 0.000000000000000 a.u.
This computation required 0.56 seconds (walltime).
Raw
donly_cart_MOLDEN
[Molden Format]
[ATOMS] AU
H 1 1 0.0000000000 0.0000000000 0.0000000000
[Molden Format]
[GTO]
1 0
d 1 1.00
0.500000000000000 1.00000000000000
[MO]
Sym= A
Ene= -5.180222245094024E-002
Spin= Alpha
Occup= 0.0
1 0.2581988897
2 0.2581988897
3 0.2581988897
4 0.0000000000
5 0.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 1.0000000000
5 0.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 1.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 1.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Alpha
Occup= 0.0
1 0.5483667316
2 -0.4306136881
3 -0.1177530435
4 0.0000000000
5 0.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Alpha
Occup= 0.0
1 0.1806301774
2 0.3845844315
3 -0.5652146089
4 0.0000000000
5 0.0000000000
6 0.0000000000
Sym= A
Ene= -5.180222245094024E-002
Spin= Beta
Occup= 0.0
1 0.2581988897
2 0.2581988897
3 0.2581988897
4 0.0000000000
5 0.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 1.0000000000
5 0.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 1.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 1.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Beta
Occup= 0.0
1 0.5483667316
2 -0.4306136881
3 -0.1177530435
4 0.0000000000
5 0.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Beta
Occup= 0.0
1 0.1806301774
2 0.3845844315
3 -0.5652146089
4 0.0000000000
5 0.0000000000
6 0.0000000000
Raw
donly_cart_ZMAT
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=OFF
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Donly
Raw
donly_GENBAS
H:Donly
Nonsense basis set
1
2
1
1
0.5
1.0000000
Raw
donly_sph_cfour.out
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/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 Florida Universitaet Mainz
Gainesville, FL 32611, USA D-55099 Mainz, Germany
Department of Chemistry Fakultaet fuer Chemie und Biowiss.
Johns Hopkins University Karlsruher Institut fuer Technologie
Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany
Department of Chemistry Department of Physical Chemistry
Southern Methodist University Eotvos Lorand University
Dallas, TX 75275, USA H-1053 Budapest, Hungary
Version 2.1
login0.crc.pitt.edu
Mon Jun 14 11:33:43 EDT 2021
integer*8 version is running
********************************************************************************
* Input from ZMAT file *
********************************************************************************
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=ON
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Donly
********************************************************************************
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
-------------------------------------------------------------------
CFOUR Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
ABCDTYPE IABCDT AOBASIS [ 2] ***
ANHARMONIC IANHAR OFF [ 0] ***
ANH_ALGORIT IANALG STANDARD [ 0] ***
ANH_DERIVAT IANDER SECOND [ 1] ***
ANH_MODE ANHMOD VIBRATION [ 0] ***
ANH_STEPSIZ ICUBST 50000 x 10-6
ANH_SYMMETR IANHSM ABELIAN [ 0] ***
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
AV_SCF IAVSCF OFF [ 0] ***
BASIS IBASIS SPECIAL [ 0] ***
BOTHVECTORS BOTHVC OFF [ 0] ***
BOX_POTENT IPIAB OFF [ 0] ***
BREIT IBREIT OFF [ 0] ***
BRUCK_CONV IBRTOL 10D- 4 ***
BRUECKNER IBRKNR OFF [ 0] ***
BUFFERSIZE IBUFFS 4096 ***
CACHE_RECS ICHREC 10 ***
CALCLEVEL ICLLVL SCF [ 0] ***
CCORBOPT ICCORB OFF [ 0] x 0.01
CC_CONV ICCCNV 10D- 7 ***
CC_EXPORDER ICCEOR 0 ***
CC_EXTRAPOL ICCEXT DIIS [ 1] ***
CC_GUESS ICCGES MP2 [ 0] ***
CC_MAXCYC ICCCYC 0 cycles
CC_PROGRAM ICCPRO VCC [ 0] ***
CHARGE ICHRGE 1 ***
CHOLESKY ICHOLE OFF [ 0] ***
CIS_CONV ICISTL 5 ***
COMM_SIZE IPSIZE *** ***
CONSTANT ICONST OLD [ 1] ***
CONTINUUM ICONTU NONE [ 0] ***
CONTRACTION ICNTYP GENERAL [ 1] ***
COORDINATES ICOORD CARTESIAN [ 1] ***
CPHF_CONVER ICPHFT 10D- 16 ***
CPHF_MAXCYC ICPHFC 64 cycles
CUBIC ICUBIC OFF [ 0] ***
CURVILINEAR ICURVY OFF [ 0] ***
DBOC IDBOC OFF [ 0] ***
DCT IDCT OFF [ 0] ***
DERIV_LEV IDRLVL FIRST [ 1] ***
DEVMEM_SIZE IDVMEM ********* MByte
DIAG_MRCC IEOMST 10D- 0 ***
DIFF_TYPE IDIFTY RELAXED [ 0] ***
DIRECT IDIRCT OFF [ 0] ***
DROPMO IDRPMO NONE
ECP IECP OFF [ 0] ***
EIGENVECTOR IVEC 1 ***
EL_ANHARM IELANH OFF [ 0] ***
EOMFOLLOW IEOMSR ENERGY [ 0] ***
EOMIP IEOMIP OFF [ 0] ***
EOMLEVEL HBARFM SAME [ 0] ***
EOM_MRCC IMRCCE NEW [ 1] ***
EOM_NONIT EOMNON OFF [ 0] ***
EOM_NSING IEOMSI 10D- 0 ***
EOM_NSTATES IMRCCD DAVIDSON [ 0] ***
EOM_NTRIP IEOMTR 10D- 0 ***
EOM_ORDER IEXORD ENERGY [ 0] ***
EOM_PROPSTA IEOMST 0 ***
ESTATE_CONV IEXTOL 10D- 5 ***
ESTATE_DIAG IEXDIG ITERATIVE [ 0] ***
ESTATE_LOCK IESLOC ON [ 1] ***
ESTATE_MAXC IEXMXC 40 ***
ESTATE_PROP IEXPRP OFF [ 0] ***
EVAL_HESS IRECAL 0 # of cyc.
EXCITATION IEXCIT 0 ***
EXCITE IEXCIT NONE [ 0] ***
EXTERN_POT IEXPOT OFF [ 0] ***
FCGRADNEW IFCGNW OFF [ 0] ***
FC_FIELD IFINFC 0 x 10-6
FD_CALTYPE IFDCAL GRADONLY [ 0] ***
FD_PROJECT IFDPRJ OFF [ 1] ***
FD_STEPSIZE IDISFD 0 10-4 bohr
FD_USEGROUP IFDGRP FULL [ 0] ***
FILE_RECSIZ IFLREC 4096 words
FINITE_PERT IFIPER 0 x 10-6
FIXGEOM IFIXGM OFF [ 0] ***
FOCK IFOCK AO [ 1] ***
FREQ_ALGORI IVIALG STANDARD [ 0] ***
FROZEN_CORE IFROCO OFF [ 0] ***
GAMMA_ABCD IGABCD DIRECT [ 1] ***
GAMMA_ABCI IGABCI STORE [ 0] ***
GENBAS_1 IGNBS1 0 ***
GENBAS_2 IGNBS2 0 ***
GENBAS_3 IGNBS3 0 ***
GENBAS_4 IGNBS4 0 ***
GEO_CONV ICONTL 5 H/bohr
GEO_MAXCYC IOPTCY 50 ***
GEO_MAXSTEP IMXSTP 300 millibohr
GEO_METHOD INR SINGLE_POINT[ 5] ***
GIAO IGIAO OFF [ 1] ***
GIMIC IGIMIC OFF [ 0] ***
GRID IGRID OFF [ 0] ***
GRID_ALGO IGALGO SERIAL [ 0] ***
GUESS IGUESS MOREAD [ 0] ***
HBAR IHBAR OFF [ 0] ***
HESS_TYPE IHESTP SCF [ 0] ***
HF2_FILE IHF2Fl USE [ 1] ***
HFSTABILITY ISTABL OFF [ 0] ***
INCORE INCORE OFF [ 0] ***
INPUT_MRCC IMRCC ON [ 1] ***
INTEGRALS INTTYP VMOL [ 1] ***
JODA_PRINT IJPRNT 0 ***
KEYWORD_OUT IDMPKW NO [ 0] ***
LINDEP_TOL ILINDP 8 ***
LINEQ_CONV IZTACN 10D- 7 cycles
LINEQ_EXPOR ILMAXD 5 ***
LINEQ_MAXCY ILMAXC 100 ***
LINEQ_TYPE ILTYPE DIIS [ 1] ***
LOCK_ORBOCC ILOCOC OFF [ 0] ***
MEMORY_SIZE IMEMSZ 125000000 words
MEM_UNIT IMEMU GB [ 3] ***
MRCC IMRCCC OFF [ 0] ***
MULTIPLICTY IMULTP 1 ***
NACOUPLING IVCOUP OFF [ 0] ***
NEGEVAL IDIE ABORT [ 0] ***
NEWNORM INEWNO OFF [ 0] ***
NON-HF INONHF OFF [ 0] ***
NTOP_TAMP ITOPT2 15 ***
NUC_MODEL INUCMO POINT [ 0] ***
OCCUPATION IOCCU ESTIMATED BY SCF
OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] ***
OPTVIB IOPTVB OFF [ 0] ***
ORBITALS IORBTP STANDARD [ 0] ***
PARALLEL IPARAL ON [ 1] ***
PARA_INT IPINTS ON [ 1] ***
PARA_PRINT IPPRIN 0 ***
PERT_ORB IPTORB STANDARD [ 0] ***
POINTS IGRDFD 0 ***
PRINT IPRNT 1 ***
PROPS IPROPS FIRST_ORDER [ 1] ***
PROP_INTEGR IINTYP INTERNAL [ 0] ***
PSI IPSI OFF [ 0] ***
QC_ALG IQCALG FLM [ 0] ***
QC_LINALG IQCLIN TRIDIAG [ 2] ***
QC_MAXCYC IQCMAX 10D-100 cycles
QC_MAXSCFCY IQCMSC 10D- 15 cycles
QC_RTRUST IQCRTR 10D- 0 x 10-3
QC_SKIPSCF IQCSKI OFF [ 0] ***
QC_START IQCSTA 10D- 1 ***
QRHFGUESS IQGUES OFF [ 0] ***
QUARTIC IQUART OFF [ 0] ***
RAMAN_INT IRAMIN OFF [ 0] ***
RAMAN_ORB IRAMRE UNRELAXED [ 0] ***
RDO IRDOFM ON [ 1] ***
REDUCE_REPR REDREP Ir [ 0] ***
REFERENCE IREFNC UHF [ 1] ***
RELATIVIST IRELAT OFF [ 0] ***
RELAX_DENS IRDENS OFF [ 0] ***
RESET_FLAGS IRESET OFF [ 0] ***
RESTART_CC ICCRES OFF [ 0] ***
ROT_EVEC ROTVEC 0 ***
SAVE_INTS ISVINT OFF [ 0] ***
SCALE_ON ISTCRT 0 ***
SCF_CONV ISCFCV 10D- 7 ***
SCF_DAMPING IDAMP 0 x 10-3
SCF_EXPORDE IRPPOR 6 ***
SCF_EXPSTAR IRPPLS 8 ***
SCF_EXTRAPO IRPP ON [ 1] ***
SCF_MAXCYC ISCFCY 30 cycles
SCF_NOSTOP ISCFST OFF [ 0] ***
SCF_PRINT ISCFPR 0 ***
SCF_PROG ISCFPR SCF [ 0] ***
SD_FIELD IFINSD 0 x 10-6
SOPERT IPERSO OFF [ 0] ***
SPHERICAL IDFGHI ON [ 1] ***
SPINORBIT ISOCAL OFF [ 0] ***
SPINROTATIO ISRCON OFF [ 0] ***
SPIN_FLIP ISPFLP OFF [ 0] ***
SPIN_ORBIT ISPORB OFF [ 0] ***
SPIN_SCAL ISCSMP OFF [ 0] ***
STEEPSCALE ISTPSC 1000 x 10-3
SUBGROUP ISUBGP DEFAULT [ 0] ***
SUBGRPAXIS ISBXYZ X [ 0] ***
SYMMETRY ISYM ON [ 0] ***
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
T3_EXTRAPOL IT3EXT OFF [ 0] ***
T4_EXTRAPOL IT4EXP OFF [ 0] ***
TAMP_SUM IEVERY 0 ***
TESTSUITE ITESTS OFF [ 0] ***
THERMOCH ITHERM OFF [ 0] ***
TOL_CHOLESK ITOLCH 10D- 4 ***
TRANGRAD IRESRM OFF [ 0] ***
TRANS_INV ITRAIN USE [ 0] ***
TREAT_PERT ITREAT SIMULTANEOUS[ 0] ***
TRIP_ALGORI ITRALG NORMAL [ 0] ***
UIJ_THRESHO IUIJTH 1 ***
UNITS IUNITS ANGSTROM [ 0] ***
UNOS IUNOS OFF [ 0] ***
UPDATE_HESS IHUPDT ON [ 1] ***
VIBPHASE ISETPH STANDARD [ 0] ***
VIBRATION IVIB NO [ 0] ***
VIB_ALGORIT IGEALG STANDARD [ 0] ***
VNATORB IVNORB OFF [ 0] ***
VTRAN IVTRAN PARTIAL [ 2] ***
XFIELD IXEFLD 0 x 10-6
XFORM_TOL IXFTOL 10D- 11 ***
YFIELD IYEFLD 0 x 10-6
ZFIELD IZEFLD 0 x 10-6
ZSCALE_EXP IZEXPS OFF [ 0] ***
-------------------------------------------------------------------
@GETXYZ-I, 1 atoms read from ZMAT.
Rotational constants (in cm-1):
Rotational constants (in MHz):
********************************************************************************
The full molecular point group is I h .
The largest Abelian subgroup of the full molecular point group is D2h .
The computational point group is D2h .
********************************************************************************
ECPDATA file not present. Using default ECPDATA.
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
There are 5 basis functions.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 0.23 seconds.
--executable xjoda finished with status 0 in 0.26 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/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) ***
WATER TEST
1 3 X Y Z 0.10E-08 0 0
9999.00 3.00
1.00000000 1 3 0 0 1
H #1 0.000000000000000 0.000000000000000 0.000000000000000
1 1
0.500000000000000 1.00000000000000
FINISH
********************************************************************************
ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED.
SPHERICAL HARMONICS ARE USED.
1 TYPES OF ATOMS
3 SYMMETRY OPERATIONS
REFLECTION IN THE YZ-PLANE
REFLECTION IN THE XZ-PLANE
REFLECTION IN THE XY-PLANE
INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED.
ATOMIC TYPE NUMBER 1 :
-----------------------
NUCLEAR CHARGE: 1
NUMBER OF SYMMETRY INDEPENDENT ATOMS: 1
HIGHEST ORBITAL TYPE: D
0 GROUPS OF CGTOS OF S TYPE
0 GROUPS OF CGTOS OF P TYPE
1 GROUPS OF CGTOS OF D TYPE
NUCLEAR COORDINATES (IN A.U.) ARE :
H #1 0.000000000000000 0.000000000000000 0.000000000000000
INTERNUCLEAR DISTANCES (A) :
FOR ATOM H #1 (COORDINATES : 0.00000 0.00000 0.00000)
GROUP MULTIPLICATION TABLE :
1 2 3 4 5 6 7 8
2 1 4 3 6 5 8 7
3 4 1 2 7 8 5 6
4 3 2 1 8 7 6 5
5 6 7 8 1 2 3 4
6 5 8 7 2 1 4 3
7 8 5 6 3 4 1 2
8 7 6 5 4 3 2 1
GAUSSIAN BASIS INFORMATION :
ATOM EXPONENT COEFFICIENTS
H #1 1 XX
+ 1 0.500000 1.0000000
H #1 1 XY
+ 2 0.500000 1.0000000
H #1 1 XZ
+ 3 0.500000 1.0000000
H #1 1 YY
+ 4 0.500000 1.0000000
H #1 1 YZ
+ 5 0.500000 1.0000000
H #1 1 ZZ
+ 6 0.500000 1.0000000
6 5
1 2*** 3 4 5
1
SYMMETRY TRANSFORMATION INFO
5 SYMMETRY ADAPTED BASIS FUNCTIONS
IRREDUCIBLE REPRESENTATION NUMBER 1
1 1 H #1 3D2- 3 1 -1.0 4 -1.0 6 2.0
2 2 H #1 3D1+ 2 1 1.0 4 -1.0
IRREDUCIBLE REPRESENTATION NUMBER 4
3 1 H #1 3D1- 1 2 1.0
IRREDUCIBLE REPRESENTATION NUMBER 6
4 1 H #1 3D0 1 3 1.0
IRREDUCIBLE REPRESENTATION NUMBER 7
5 1 H #1 3D2+ 1 5 1.0
NUCLEAR REPULSION ENERGY : 0.0000000000 A.U.
@MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.00/ 0.01 SECONDS.
@TWOEL-I, 7 INTEGRALS OF SYMMETRY TYPE I I I I
@TWOEL-I, 11 INTEGRALS OF SYMMETRY TYPE I J I J
@TWOEL-I, 11 INTEGRALS OF SYMMETRY TYPE I I J J
@TWOEL-I, 5 INTEGRALS OF SYMMETRY TYPE I J K L
@TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 34.
@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.00/ 0.02 SECONDS.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.06 seconds.
OMP_NUM_THREADS not specified; defaulting to 1
Running with 1 threads/proc
--executable xvmol finished with status 0 in 0.08 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvmol2ja
@GETMEM-I, Allocated 953 MB of main memory.
ZMAT order <=> comp order: mapping vector
1 1
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds.
--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvprop
@GETMEM-I, Allocated 953 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 0.0000000
Field gradient 0.0000000 0.0000000 0.0000000
Potential 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds.
--executable xvprop finished with status 0 in 0.05 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvscf
There are 5 functions in the AO basis.
There are 8 irreducible representations.
Irrep # of functions
1 2
2 0
3 0
4 1
5 0
6 1
7 1
8 0
Parameters for SCF calculation:
SCF reference function: UHF
Maximum number of iterations: 30
Full symmetry point group: I h
Computational point group: D2h
Initial density matrix: CORE
SCF convergence tolerance: 10**(- 7)
DIIS convergence acceleration: ON
Latest start for DIIS: 8
DIIS order: 6
Memory information: 53435 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.
@INITGES-I, Routine entered.
@INITGES-I, Occupancies from core Hamiltonian:
Alpha population by irrep: 0 0 0 0 0 0 0 0
Beta population by irrep: 0 0 0 0 0 0 0 0
total no. of electrons in initial guess : 0.000000000000000E+000
total no. of electrons in initial guess : 0.000000000000000E+000
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
E(SCF)= 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
SCF has converged.
Density matrix saved to file den.dat
total alpha spin electron number: 0.000000000000000E+000
total beta spin electron number: 0.000000000000000E+000
E(SCF)= 0.000000000000000 0.0000000000D+00
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 (ALPHA)
MO # 1 MO # 2
BASIS\ORB E 1.14820 1.14820
---------- ----------
1; H #1 0.28868 0.00000
2; H #1 0.00000 0.50000
SYMMETRY BLOCK 2 (ALPHA)
SYMMETRY BLOCK 3 (ALPHA)
SYMMETRY BLOCK 4 (ALPHA)
MO # 3
BASIS\ORB E 1.14820
----------
3; H #1 1.00000
SYMMETRY BLOCK 5 (ALPHA)
SYMMETRY BLOCK 6 (ALPHA)
MO # 4
BASIS\ORB E 1.14820
----------
4; H #1 1.00000
SYMMETRY BLOCK 7 (ALPHA)
MO # 5
BASIS\ORB E 1.14820
----------
5; H #1 1.00000
SYMMETRY BLOCK 8 (ALPHA)
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 ( BETA)
MO # 1 MO # 2
BASIS\ORB E 1.14820 1.14820
---------- ----------
1; H #1 0.28868 0.00000
2; H #1 0.00000 0.50000
SYMMETRY BLOCK 2 ( BETA)
SYMMETRY BLOCK 3 ( BETA)
SYMMETRY BLOCK 4 ( BETA)
MO # 3
BASIS\ORB E 1.14820
----------
3; H #1 1.00000
SYMMETRY BLOCK 5 ( BETA)
SYMMETRY BLOCK 6 ( BETA)
MO # 4
BASIS\ORB E 1.14820
----------
4; H #1 1.00000
SYMMETRY BLOCK 7 ( BETA)
MO # 5
BASIS\ORB E 1.14820
----------
5; H #1 1.00000
SYMMETRY BLOCK 8 ( BETA)
The average multiplicity is 1.0000000
The expectation value of S**2 is 0.0000000
@PUTMOS-I, Writing converged MOs to NEWMOS.
@PUTMOS-I, Symmetry 1 Full Blocks 0 Partial Blocksize 2
@PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 1
@PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 1
@PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 1
@PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Writing converged Fock matrix to NEWFOCK.
@PUTFOCK-I, Symmetry 1 Full Blocks 0 Partial Blocksize 2
@PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 1
@PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 1
@PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 1
@PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0
--------------------------------------------------------------------------------
Eigenvalue 1.148198 1.148198 1.148198 1.148198 1.148198
Symmetry Hg Hg Hg Hg Hg
--------------------------------------------------------------------------------
1 DX2 -0.2886751 0.5000000 0.0000000 0.0000000 0.0000000
1 DXY 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
1 DXZ 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
1 DY2 -0.2886751 -0.5000000 0.0000000 0.0000000 0.0000000
1 DYZ 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
1 DZZ 0.5773503 0.0000000 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Eigenvalue 1.148198 1.148198 1.148198 1.148198 1.148198
Symmetry Hg Hg Hg Hg Hg
--------------------------------------------------------------------------------
1 DX2 -0.2886751 0.5000000 0.0000000 0.0000000 0.0000000
1 DXY 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
1 DXZ 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
1 DY2 -0.2886751 -0.5000000 0.0000000 0.0000000 0.0000000
1 DYZ 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000
1 DZZ 0.5773503 0.0000000 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------------------------
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 1.1481977775 31.2440499439 Hg Ag (1)
2 2 1.1481977775 31.2440499439 Hg Ag (1)
3 3 1.1481977775 31.2440499439 Hg B1g (4)
4 4 1.1481977775 31.2440499439 Hg B3g (6)
5 5 1.1481977775 31.2440499439 Hg B2g (7)
ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 1.1481977775 31.2440499439 Hg Ag (1)
2 2 1.1481977775 31.2440499439 Hg Ag (1)
3 3 1.1481977775 31.2440499439 Hg B1g (4)
4 4 1.1481977775 31.2440499439 Hg B3g (6)
5 5 1.1481977775 31.2440499439 Hg B2g (7)
VSCF finished.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.06 seconds.
--executable xvscf finished with status 0 in 0.07 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xprops
occupation vector 0
@DRVPRP-I, Properties computed from the SCF density matrix follow.
Components of electric dipole moment
X = 0.0000000000 Y = 0.0000000000 Z = 0.0000000000
Components of second moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric quadrupole moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric octopole moment
XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 0.0000000000
XXY = 0.0000000000 XXZ = 0.0000000000 XYY = 0.0000000000
YYZ = 0.0000000000 XZZ = 0.0000000000 YZZ = 0.0000000000
XYZ = 0.0000000000
Relativistic correction to the energy
Darwin = 0.0000000000 p**4 = 0.0000000000 Total = 0.0000000000
Charge densities at atomic centers
Z-matrix Charge
center Density
1 0.0000000000
Spin densities at atomic centers
Z-matrix Spin
center Density
1 0.0000000000
Dipole-dipole contributions to HFS at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In MHz, Mass number 1
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 2
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 3
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
Electric field gradient at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In kHz, Mass number 2
CHIxx = 0.00000
CHIyy = 0.00000
CHIzz = 0.00000
CHIxy = 0.00000
CHIxz = 0.00000
CHIyz = 0.00000
Electrostatic potential at atomic centers
Z-matrix Potential
center [<1/r>]
1 0.0000000000
Mulliken population analysis of SCF density.
Alph density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Beta density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Spin density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
1 D 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.04 seconds.
--executable xprops finished with status 0 in 0.05 seconds (walltime).
The final electronic energy is 0.000000000000000 a.u.
This computation required 0.59 seconds (walltime).
Raw
donly_sph_MOLDEN
[Molden Format]
[ATOMS] AU
H 1 1 0.0000000000 0.0000000000 0.0000000000
[Molden Format]
[GTO]
1 0
d 1 1.00
0.500000000000000 1.00000000000000
[MO]
Sym= A
Ene= 1.14819777754906
Spin= Alpha
Occup= 0.0
1 -0.2886751346
2 -0.2886751346
3 0.5773502692
4 0.0000000000
5 0.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Alpha
Occup= 0.0
1 0.5000000000
2 -0.5000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 1.0000000000
5 0.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 1.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 1.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Beta
Occup= 0.0
1 -0.2886751346
2 -0.2886751346
3 0.5773502692
4 0.0000000000
5 0.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Beta
Occup= 0.0
1 0.5000000000
2 -0.5000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 1.0000000000
5 0.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 1.0000000000
6 0.0000000000
Sym= A
Ene= 1.14819777754906
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 1.0000000000
Raw
donly_sph_ZMAT
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=ON
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Donly
Raw
fonly_cart_cfour.out
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/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 Florida Universitaet Mainz
Gainesville, FL 32611, USA D-55099 Mainz, Germany
Department of Chemistry Fakultaet fuer Chemie und Biowiss.
Johns Hopkins University Karlsruher Institut fuer Technologie
Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany
Department of Chemistry Department of Physical Chemistry
Southern Methodist University Eotvos Lorand University
Dallas, TX 75275, USA H-1053 Budapest, Hungary
Version 2.1
login0.crc.pitt.edu
Mon Jun 14 11:37:06 EDT 2021
integer*8 version is running
********************************************************************************
* Input from ZMAT file *
********************************************************************************
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=OFF
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Fonly
********************************************************************************
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
-------------------------------------------------------------------
CFOUR Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
ABCDTYPE IABCDT AOBASIS [ 2] ***
ANHARMONIC IANHAR OFF [ 0] ***
ANH_ALGORIT IANALG STANDARD [ 0] ***
ANH_DERIVAT IANDER SECOND [ 1] ***
ANH_MODE ANHMOD VIBRATION [ 0] ***
ANH_STEPSIZ ICUBST 50000 x 10-6
ANH_SYMMETR IANHSM ABELIAN [ 0] ***
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
AV_SCF IAVSCF OFF [ 0] ***
BASIS IBASIS SPECIAL [ 0] ***
BOTHVECTORS BOTHVC OFF [ 0] ***
BOX_POTENT IPIAB OFF [ 0] ***
BREIT IBREIT OFF [ 0] ***
BRUCK_CONV IBRTOL 10D- 4 ***
BRUECKNER IBRKNR OFF [ 0] ***
BUFFERSIZE IBUFFS 4096 ***
CACHE_RECS ICHREC 10 ***
CALCLEVEL ICLLVL SCF [ 0] ***
CCORBOPT ICCORB OFF [ 0] x 0.01
CC_CONV ICCCNV 10D- 7 ***
CC_EXPORDER ICCEOR 0 ***
CC_EXTRAPOL ICCEXT DIIS [ 1] ***
CC_GUESS ICCGES MP2 [ 0] ***
CC_MAXCYC ICCCYC 0 cycles
CC_PROGRAM ICCPRO VCC [ 0] ***
CHARGE ICHRGE 1 ***
CHOLESKY ICHOLE OFF [ 0] ***
CIS_CONV ICISTL 5 ***
COMM_SIZE IPSIZE *** ***
CONSTANT ICONST OLD [ 1] ***
CONTINUUM ICONTU NONE [ 0] ***
CONTRACTION ICNTYP GENERAL [ 1] ***
COORDINATES ICOORD CARTESIAN [ 1] ***
CPHF_CONVER ICPHFT 10D- 16 ***
CPHF_MAXCYC ICPHFC 64 cycles
CUBIC ICUBIC OFF [ 0] ***
CURVILINEAR ICURVY OFF [ 0] ***
DBOC IDBOC OFF [ 0] ***
DCT IDCT OFF [ 0] ***
DERIV_LEV IDRLVL FIRST [ 1] ***
DEVMEM_SIZE IDVMEM ********* MByte
DIAG_MRCC IEOMST 10D- 0 ***
DIFF_TYPE IDIFTY RELAXED [ 0] ***
DIRECT IDIRCT OFF [ 0] ***
DROPMO IDRPMO NONE
ECP IECP OFF [ 0] ***
EIGENVECTOR IVEC 1 ***
EL_ANHARM IELANH OFF [ 0] ***
EOMFOLLOW IEOMSR ENERGY [ 0] ***
EOMIP IEOMIP OFF [ 0] ***
EOMLEVEL HBARFM SAME [ 0] ***
EOM_MRCC IMRCCE NEW [ 1] ***
EOM_NONIT EOMNON OFF [ 0] ***
EOM_NSING IEOMSI 10D- 0 ***
EOM_NSTATES IMRCCD DAVIDSON [ 0] ***
EOM_NTRIP IEOMTR 10D- 0 ***
EOM_ORDER IEXORD ENERGY [ 0] ***
EOM_PROPSTA IEOMST 0 ***
ESTATE_CONV IEXTOL 10D- 5 ***
ESTATE_DIAG IEXDIG ITERATIVE [ 0] ***
ESTATE_LOCK IESLOC ON [ 1] ***
ESTATE_MAXC IEXMXC 40 ***
ESTATE_PROP IEXPRP OFF [ 0] ***
EVAL_HESS IRECAL 0 # of cyc.
EXCITATION IEXCIT 0 ***
EXCITE IEXCIT NONE [ 0] ***
EXTERN_POT IEXPOT OFF [ 0] ***
FCGRADNEW IFCGNW OFF [ 0] ***
FC_FIELD IFINFC 0 x 10-6
FD_CALTYPE IFDCAL GRADONLY [ 0] ***
FD_PROJECT IFDPRJ OFF [ 1] ***
FD_STEPSIZE IDISFD 0 10-4 bohr
FD_USEGROUP IFDGRP FULL [ 0] ***
FILE_RECSIZ IFLREC 4096 words
FINITE_PERT IFIPER 0 x 10-6
FIXGEOM IFIXGM OFF [ 0] ***
FOCK IFOCK AO [ 1] ***
FREQ_ALGORI IVIALG STANDARD [ 0] ***
FROZEN_CORE IFROCO OFF [ 0] ***
GAMMA_ABCD IGABCD DIRECT [ 1] ***
GAMMA_ABCI IGABCI STORE [ 0] ***
GENBAS_1 IGNBS1 0 ***
GENBAS_2 IGNBS2 0 ***
GENBAS_3 IGNBS3 0 ***
GENBAS_4 IGNBS4 0 ***
GEO_CONV ICONTL 5 H/bohr
GEO_MAXCYC IOPTCY 50 ***
GEO_MAXSTEP IMXSTP 300 millibohr
GEO_METHOD INR SINGLE_POINT[ 5] ***
GIAO IGIAO OFF [ 1] ***
GIMIC IGIMIC OFF [ 0] ***
GRID IGRID OFF [ 0] ***
GRID_ALGO IGALGO SERIAL [ 0] ***
GUESS IGUESS MOREAD [ 0] ***
HBAR IHBAR OFF [ 0] ***
HESS_TYPE IHESTP SCF [ 0] ***
HF2_FILE IHF2Fl USE [ 1] ***
HFSTABILITY ISTABL OFF [ 0] ***
INCORE INCORE OFF [ 0] ***
INPUT_MRCC IMRCC ON [ 1] ***
INTEGRALS INTTYP VMOL [ 1] ***
JODA_PRINT IJPRNT 0 ***
KEYWORD_OUT IDMPKW NO [ 0] ***
LINDEP_TOL ILINDP 8 ***
LINEQ_CONV IZTACN 10D- 7 cycles
LINEQ_EXPOR ILMAXD 5 ***
LINEQ_MAXCY ILMAXC 100 ***
LINEQ_TYPE ILTYPE DIIS [ 1] ***
LOCK_ORBOCC ILOCOC OFF [ 0] ***
MEMORY_SIZE IMEMSZ 125000000 words
MEM_UNIT IMEMU GB [ 3] ***
MRCC IMRCCC OFF [ 0] ***
MULTIPLICTY IMULTP 1 ***
NACOUPLING IVCOUP OFF [ 0] ***
NEGEVAL IDIE ABORT [ 0] ***
NEWNORM INEWNO OFF [ 0] ***
NON-HF INONHF OFF [ 0] ***
NTOP_TAMP ITOPT2 15 ***
NUC_MODEL INUCMO POINT [ 0] ***
OCCUPATION IOCCU ESTIMATED BY SCF
OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] ***
OPTVIB IOPTVB OFF [ 0] ***
ORBITALS IORBTP STANDARD [ 0] ***
PARALLEL IPARAL ON [ 1] ***
PARA_INT IPINTS ON [ 1] ***
PARA_PRINT IPPRIN 0 ***
PERT_ORB IPTORB STANDARD [ 0] ***
POINTS IGRDFD 0 ***
PRINT IPRNT 1 ***
PROPS IPROPS FIRST_ORDER [ 1] ***
PROP_INTEGR IINTYP INTERNAL [ 0] ***
PSI IPSI OFF [ 0] ***
QC_ALG IQCALG FLM [ 0] ***
QC_LINALG IQCLIN TRIDIAG [ 2] ***
QC_MAXCYC IQCMAX 10D-100 cycles
QC_MAXSCFCY IQCMSC 10D- 15 cycles
QC_RTRUST IQCRTR 10D- 0 x 10-3
QC_SKIPSCF IQCSKI OFF [ 0] ***
QC_START IQCSTA 10D- 1 ***
QRHFGUESS IQGUES OFF [ 0] ***
QUARTIC IQUART OFF [ 0] ***
RAMAN_INT IRAMIN OFF [ 0] ***
RAMAN_ORB IRAMRE UNRELAXED [ 0] ***
RDO IRDOFM ON [ 1] ***
REDUCE_REPR REDREP Ir [ 0] ***
REFERENCE IREFNC UHF [ 1] ***
RELATIVIST IRELAT OFF [ 0] ***
RELAX_DENS IRDENS OFF [ 0] ***
RESET_FLAGS IRESET OFF [ 0] ***
RESTART_CC ICCRES OFF [ 0] ***
ROT_EVEC ROTVEC 0 ***
SAVE_INTS ISVINT OFF [ 0] ***
SCALE_ON ISTCRT 0 ***
SCF_CONV ISCFCV 10D- 7 ***
SCF_DAMPING IDAMP 0 x 10-3
SCF_EXPORDE IRPPOR 6 ***
SCF_EXPSTAR IRPPLS 8 ***
SCF_EXTRAPO IRPP ON [ 1] ***
SCF_MAXCYC ISCFCY 30 cycles
SCF_NOSTOP ISCFST OFF [ 0] ***
SCF_PRINT ISCFPR 0 ***
SCF_PROG ISCFPR SCF [ 0] ***
SD_FIELD IFINSD 0 x 10-6
SOPERT IPERSO OFF [ 0] ***
SPHERICAL IDFGHI OFF [ 0] ***
SPINORBIT ISOCAL OFF [ 0] ***
SPINROTATIO ISRCON OFF [ 0] ***
SPIN_FLIP ISPFLP OFF [ 0] ***
SPIN_ORBIT ISPORB OFF [ 0] ***
SPIN_SCAL ISCSMP OFF [ 0] ***
STEEPSCALE ISTPSC 1000 x 10-3
SUBGROUP ISUBGP DEFAULT [ 0] ***
SUBGRPAXIS ISBXYZ X [ 0] ***
SYMMETRY ISYM ON [ 0] ***
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
T3_EXTRAPOL IT3EXT OFF [ 0] ***
T4_EXTRAPOL IT4EXP OFF [ 0] ***
TAMP_SUM IEVERY 0 ***
TESTSUITE ITESTS OFF [ 0] ***
THERMOCH ITHERM OFF [ 0] ***
TOL_CHOLESK ITOLCH 10D- 4 ***
TRANGRAD IRESRM OFF [ 0] ***
TRANS_INV ITRAIN USE [ 0] ***
TREAT_PERT ITREAT SIMULTANEOUS[ 0] ***
TRIP_ALGORI ITRALG NORMAL [ 0] ***
UIJ_THRESHO IUIJTH 1 ***
UNITS IUNITS ANGSTROM [ 0] ***
UNOS IUNOS OFF [ 0] ***
UPDATE_HESS IHUPDT ON [ 1] ***
VIBPHASE ISETPH STANDARD [ 0] ***
VIBRATION IVIB NO [ 0] ***
VIB_ALGORIT IGEALG STANDARD [ 0] ***
VNATORB IVNORB OFF [ 0] ***
VTRAN IVTRAN PARTIAL [ 2] ***
XFIELD IXEFLD 0 x 10-6
XFORM_TOL IXFTOL 10D- 11 ***
YFIELD IYEFLD 0 x 10-6
ZFIELD IZEFLD 0 x 10-6
ZSCALE_EXP IZEXPS OFF [ 0] ***
-------------------------------------------------------------------
@GETXYZ-I, 1 atoms read from ZMAT.
Rotational constants (in cm-1):
Rotational constants (in MHz):
********************************************************************************
The full molecular point group is I h .
The largest Abelian subgroup of the full molecular point group is D2h .
The computational point group is D2h .
********************************************************************************
ECPDATA file not present. Using default ECPDATA.
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
There are 10 basis functions.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.15/ 0.24 seconds.
--executable xjoda finished with status 0 in 0.28 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvmol
SERIAL VERSION OF MOLECULE STARTED
********************************************************************************
INPUT FROM MOL FILE
********************************************************************************
INTGRL 1 0 1 0 0 0 0 0 1
*** CFOUR Program System (Release V0.1) ***
WATER TEST
1 3 X Y Z 0.10E-08 0 0
9999.00 3.00
1.00000000 1 4 0 0 0 1
H #1 0.000000000000000 0.000000000000000 0.000000000000000
1 1
0.500000000000000 1.00000000000000
FINISH
********************************************************************************
ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED.
CARTESIAN GAUSSIANS ARE USED.
1 TYPES OF ATOMS
3 SYMMETRY OPERATIONS
REFLECTION IN THE YZ-PLANE
REFLECTION IN THE XZ-PLANE
REFLECTION IN THE XY-PLANE
INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED.
ATOMIC TYPE NUMBER 1 :
-----------------------
NUCLEAR CHARGE: 1
NUMBER OF SYMMETRY INDEPENDENT ATOMS: 1
HIGHEST ORBITAL TYPE: F
0 GROUPS OF CGTOS OF S TYPE
0 GROUPS OF CGTOS OF P TYPE
0 GROUPS OF CGTOS OF D TYPE
1 GROUPS OF CGTOS OF F TYPE
NUCLEAR COORDINATES (IN A.U.) ARE :
H #1 0.000000000000000 0.000000000000000 0.000000000000000
INTERNUCLEAR DISTANCES (A) :
FOR ATOM H #1 (COORDINATES : 0.00000 0.00000 0.00000)
GROUP MULTIPLICATION TABLE :
1 2 3 4 5 6 7 8
2 1 4 3 6 5 8 7
3 4 1 2 7 8 5 6
4 3 2 1 8 7 6 5
5 6 7 8 1 2 3 4
6 5 8 7 2 1 4 3
7 8 5 6 3 4 1 2
8 7 6 5 4 3 2 1
GAUSSIAN BASIS INFORMATION :
ATOM EXPONENT COEFFICIENTS
H #1 1 F300
+ 1 0.500000 1.0000000
H #1 1 F210
+ 2 0.500000 1.0000000
H #1 1 F201
+ 3 0.500000 1.0000000
H #1 1 F120
+ 4 0.500000 1.0000000
H #1 1 F111
+ 5 0.500000 1.0000000
H #1 1 F102
+ 6 0.500000 1.0000000
H #1 1 F030
+ 7 0.500000 1.0000000
H #1 1 F021
+ 8 0.500000 1.0000000
H #1 1 F012
+ 9 0.500000 1.0000000
H #1 1 F003
+ 10 0.500000 1.0000000
10 10
1 2 3 4 5 6 7 8 9 10
1
SYMMETRY TRANSFORMATION INFO
10 SYMMETRY ADAPTED BASIS FUNCTIONS
IRREDUCIBLE REPRESENTATION NUMBER 2
1 1 H #1 1 1 1.0
2 2 H #1 1 4 1.0
3 3 H #1 1 6 1.0
IRREDUCIBLE REPRESENTATION NUMBER 3
4 1 H #1 1 2 1.0
5 2 H #1 1 7 1.0
6 3 H #1 1 9 1.0
IRREDUCIBLE REPRESENTATION NUMBER 5
7 1 H #1 1 3 1.0
8 2 H #1 1 8 1.0
9 3 H #1 1 10 1.0
IRREDUCIBLE REPRESENTATION NUMBER 8
10 1 H #1 1 5 1.0
NUCLEAR REPULSION ENERGY : 0.0000000000 A.U.
@MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.00/ 0.01 SECONDS.
@TWOEL-I, 64 INTEGRALS OF SYMMETRY TYPE I I I I
@TWOEL-I, 153 INTEGRALS OF SYMMETRY TYPE I J I J
@TWOEL-I, 126 INTEGRALS OF SYMMETRY TYPE I I J J
@TWOEL-I, 81 INTEGRALS OF SYMMETRY TYPE I J K L
@TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 424.
@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.00/ 0.02 SECONDS.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.04 seconds.
OMP_NUM_THREADS not specified; defaulting to 1
Running with 1 threads/proc
--executable xvmol finished with status 0 in 0.07 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvmol2ja
@GETMEM-I, Allocated 953 MB of main memory.
ZMAT order <=> comp order: mapping vector
1 1
@CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds.
--executable xvmol2ja finished with status 0 in 0.03 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvprop
@GETMEM-I, Allocated 953 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 0.0000000
Field gradient 0.0000000 0.0000000 0.0000000
Potential 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.03 seconds.
--executable xvprop finished with status 0 in 0.05 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvscf
There are 10 functions in the AO basis.
There are 8 irreducible representations.
Irrep # of functions
1 0
2 3
3 3
4 0
5 3
6 0
7 0
8 1
Parameters for SCF calculation:
SCF reference function: UHF
Maximum number of iterations: 30
Full symmetry point group: I h
Computational point group: D2h
Initial density matrix: CORE
SCF convergence tolerance: 10**(- 7)
DIIS convergence acceleration: ON
Latest start for DIIS: 8
DIIS order: 6
Memory information: 53966 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.
@INITGES-I, Routine entered.
@INITGES-I, Occupancies from core Hamiltonian:
Alpha population by irrep: 0 0 0 0 0 0 0 0
Beta population by irrep: 0 0 0 0 0 0 0 0
total no. of electrons in initial guess : 0.000000000000000E+000
total no. of electrons in initial guess : 0.000000000000000E+000
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
E(SCF)= 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
SCF has converged.
Density matrix saved to file den.dat
total alpha spin electron number: 0.000000000000000E+000
total beta spin electron number: 0.000000000000000E+000
E(SCF)= 0.000000000000000 0.0000000000D+00
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 (ALPHA)
SYMMETRY BLOCK 2 (ALPHA)
MO # 1 MO # 2 MO # 3
BASIS\ORB E 0.30560 1.73417 1.73417
---------- ---------- ----------
1; H #1 0.16903 0.23525 0.10641
2; H #1 0.16903 -0.55895 0.29594
3; H #1 0.16903 -0.14681 -0.61518
SYMMETRY BLOCK 3 (ALPHA)
MO # 4 MO # 5 MO # 6
BASIS\ORB E 0.30560 1.73417 1.73417
---------- ---------- ----------
4; H #1 0.16903 0.61894 0.13007
5; H #1 0.16903 -0.11275 -0.23228
6; H #1 0.16903 -0.28068 0.56676
SYMMETRY BLOCK 4 (ALPHA)
SYMMETRY BLOCK 5 (ALPHA)
MO # 7 MO # 8 MO # 9
BASIS\ORB E 0.30560 1.73417 1.73417
---------- ---------- ----------
7; H #1 0.16903 0.44020 0.45412
8; H #1 0.16903 -0.54975 0.31270
9; H #1 0.16903 0.03651 -0.25560
SYMMETRY BLOCK 6 (ALPHA)
SYMMETRY BLOCK 7 (ALPHA)
SYMMETRY BLOCK 8 (ALPHA)
MO # 10
BASIS\ORB E 1.73417
----------
10; H #1 1.00000
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 ( BETA)
SYMMETRY BLOCK 2 ( BETA)
MO # 1 MO # 2 MO # 3
BASIS\ORB E 0.30560 1.73417 1.73417
---------- ---------- ----------
1; H #1 0.16903 0.23525 0.10641
2; H #1 0.16903 -0.55895 0.29594
3; H #1 0.16903 -0.14681 -0.61518
SYMMETRY BLOCK 3 ( BETA)
MO # 4 MO # 5 MO # 6
BASIS\ORB E 0.30560 1.73417 1.73417
---------- ---------- ----------
4; H #1 0.16903 0.61894 0.13007
5; H #1 0.16903 -0.11275 -0.23228
6; H #1 0.16903 -0.28068 0.56676
SYMMETRY BLOCK 4 ( BETA)
SYMMETRY BLOCK 5 ( BETA)
MO # 7 MO # 8 MO # 9
BASIS\ORB E 0.30560 1.73417 1.73417
---------- ---------- ----------
7; H #1 0.16903 0.44020 0.45412
8; H #1 0.16903 -0.54975 0.31270
9; H #1 0.16903 0.03651 -0.25560
SYMMETRY BLOCK 6 ( BETA)
SYMMETRY BLOCK 7 ( BETA)
SYMMETRY BLOCK 8 ( BETA)
MO # 10
BASIS\ORB E 1.73417
----------
10; H #1 1.00000
The average multiplicity is 1.0000000
The expectation value of S**2 is 0.0000000
@PUTMOS-I, Writing converged MOs to NEWMOS.
@PUTMOS-I, Symmetry 1 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3
@PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3
@PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3
@PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 1
@PUTFOCK-I, Writing converged Fock matrix to NEWFOCK.
@PUTFOCK-I, Symmetry 1 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3
@PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3
@PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3
@PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 1
--------------------------------------------------------------------------------
Eigenvalue 0.305598 0.305598 0.305598 1.734170 1.734170
Symmetry T1u T1u T1u u u
--------------------------------------------------------------------------------
1 FX3 0.1690309 0.0000000 0.0000000 0.0000000 0.0000000
1 FX2Y 0.0000000 0.1690309 0.0000000 0.6189351 0.1300742
1 FX2Z 0.0000000 0.0000000 0.1690309 0.0000000 0.0000000
1 FXY2 0.1690309 0.0000000 0.0000000 0.0000000 0.0000000
1 FXYZ 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 FXZ2 0.1690309 0.0000000 0.0000000 0.0000000 0.0000000
1 FY3 0.0000000 0.1690309 0.0000000 -0.1127525 -0.2322790
1 FY2Z 0.0000000 0.0000000 0.1690309 0.0000000 0.0000000
1 FYZ2 0.0000000 0.1690309 0.0000000 -0.2806776 0.5667628
1 FZ3 0.0000000 0.0000000 0.1690309 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 1.734170 1.734170 1.734170 1.734170 1.734170
Symmetry u u u u u
--------------------------------------------------------------------------------
1 FX3 0.2352503 0.1064142 0.0000000 0.0000000 0.0000000
1 FX2Y 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 FX2Z 0.0000000 0.0000000 0.4402025 0.0000000 0.4541165
1 FXY2 -0.5589456 0.2959389 0.0000000 0.0000000 0.0000000
1 FXYZ 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
1 FXZ2 -0.1468052 -0.6151815 0.0000000 0.0000000 0.0000000
1 FY3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 FY2Z 0.0000000 0.0000000 -0.5497470 0.0000000 0.3126951
1 FYZ2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 FZ3 0.0000000 0.0000000 0.0365148 0.0000000 -0.2556039
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Eigenvalue 0.305598 0.305598 0.305598 1.734170 1.734170
Symmetry T1u T1u T1u u u
--------------------------------------------------------------------------------
1 FX3 0.1690309 0.0000000 0.0000000 0.0000000 0.0000000
1 FX2Y 0.0000000 0.1690309 0.0000000 0.6189351 0.1300742
1 FX2Z 0.0000000 0.0000000 0.1690309 0.0000000 0.0000000
1 FXY2 0.1690309 0.0000000 0.0000000 0.0000000 0.0000000
1 FXYZ 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 FXZ2 0.1690309 0.0000000 0.0000000 0.0000000 0.0000000
1 FY3 0.0000000 0.1690309 0.0000000 -0.1127525 -0.2322790
1 FY2Z 0.0000000 0.0000000 0.1690309 0.0000000 0.0000000
1 FYZ2 0.0000000 0.1690309 0.0000000 -0.2806776 0.5667628
1 FZ3 0.0000000 0.0000000 0.1690309 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 1.734170 1.734170 1.734170 1.734170 1.734170
Symmetry u u u u u
--------------------------------------------------------------------------------
1 FX3 0.2352503 0.1064142 0.0000000 0.0000000 0.0000000
1 FX2Y 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 FX2Z 0.0000000 0.0000000 0.4402025 0.0000000 0.4541165
1 FXY2 -0.5589456 0.2959389 0.0000000 0.0000000 0.0000000
1 FXYZ 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000
1 FXZ2 -0.1468052 -0.6151815 0.0000000 0.0000000 0.0000000
1 FY3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 FY2Z 0.0000000 0.0000000 -0.5497470 0.0000000 0.3126951
1 FYZ2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 FZ3 0.0000000 0.0000000 0.0365148 0.0000000 -0.2556039
--------------------------------------------------------------------------------
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 0.3055980950 8.3157469305 T1u B2u (2)
2 4 0.3055980950 8.3157469305 T1u B3u (3)
3 7 0.3055980950 8.3157469305 T1u B1u (5)
4 5 1.7341695236 47.1891517876 u B3u (3)
5 6 1.7341695236 47.1891517876 u B3u (3)
6 2 1.7341695236 47.1891517876 u B2u (2)
7 3 1.7341695236 47.1891517876 u B2u (2)
8 8 1.7341695236 47.1891517876 u B1u (5)
9 10 1.7341695236 47.1891517876 u Au (8)
10 9 1.7341695236 47.1891517876 u B1u (5)
ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 0.3055980950 8.3157469305 T1u B2u (2)
2 4 0.3055980950 8.3157469305 T1u B3u (3)
3 7 0.3055980950 8.3157469305 T1u B1u (5)
4 5 1.7341695236 47.1891517876 u B3u (3)
5 6 1.7341695236 47.1891517876 u B3u (3)
6 2 1.7341695236 47.1891517876 u B2u (2)
7 3 1.7341695236 47.1891517876 u B2u (2)
8 8 1.7341695236 47.1891517876 u B1u (5)
9 10 1.7341695236 47.1891517876 u Au (8)
10 9 1.7341695236 47.1891517876 u B1u (5)
VSCF finished.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.06 seconds.
--executable xvscf finished with status 0 in 0.08 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xprops
occupation vector 0
@DRVPRP-I, Properties computed from the SCF density matrix follow.
Components of electric dipole moment
X = 0.0000000000 Y = 0.0000000000 Z = 0.0000000000
Components of second moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric quadrupole moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric octopole moment
XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 0.0000000000
XXY = 0.0000000000 XXZ = 0.0000000000 XYY = 0.0000000000
YYZ = 0.0000000000 XZZ = 0.0000000000 YZZ = 0.0000000000
XYZ = 0.0000000000
Relativistic correction to the energy
Darwin = 0.0000000000 p**4 = 0.0000000000 Total = 0.0000000000
Charge densities at atomic centers
Z-matrix Charge
center Density
1 0.0000000000
Spin densities at atomic centers
Z-matrix Spin
center Density
1 0.0000000000
Dipole-dipole contributions to HFS at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In MHz, Mass number 1
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 2
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 3
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
Electric field gradient at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In kHz, Mass number 2
CHIxx = 0.00000
CHIyy = 0.00000
CHIzz = 0.00000
CHIxy = 0.00000
CHIxz = 0.00000
CHIyz = 0.00000
Electrostatic potential at atomic centers
Z-matrix Potential
center [<1/r>]
1 0.0000000000
Mulliken population analysis of SCF density.
Alph density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Beta density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Spin density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.04 seconds.
--executable xprops finished with status 0 in 0.06 seconds (walltime).
The final electronic energy is 0.000000000000000 a.u.
This computation required 0.60 seconds (walltime).
Raw
fonly_cart_MOLDEN
[Molden Format]
[ATOMS] AU
H 1 1 0.0000000000 0.0000000000 0.0000000000
[Molden Format]
[GTO]
1 0
f 1 1.00
0.500000000000000 1.00000000000000
[MO]
Sym= A
Ene= 0.305598095042051
Spin= Alpha
Occup= 0.0
1 0.1690308509
2 0.0000000000
3 0.0000000000
4 0.1690308509
5 0.0000000000
6 0.0000000000
7 0.1690308509
8 0.0000000000
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 0.305598095042051
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.1690308509
3 0.0000000000
4 0.0000000000
5 0.1690308509
6 0.0000000000
7 0.0000000000
8 0.1690308509
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 0.305598095042052
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.1690308509
4 0.0000000000
5 0.0000000000
6 0.1690308509
7 0.0000000000
8 0.0000000000
9 0.1690308509
10 0.0000000000
Sym= A
Ene= 1.73416952361347
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 -0.1127525231
3 0.0000000000
4 0.0000000000
5 0.6189351397
6 0.0000000000
7 0.0000000000
8 -0.2806775704
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 -0.2322790029
3 0.0000000000
4 0.0000000000
5 0.1300741823
6 0.0000000000
7 0.0000000000
8 0.5667628265
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Alpha
Occup= 0.0
1 0.2352502570
2 0.0000000000
3 0.0000000000
4 -0.5589456093
5 0.0000000000
6 0.0000000000
7 -0.1468051619
8 0.0000000000
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Alpha
Occup= 0.0
1 0.1064142059
2 0.0000000000
3 0.0000000000
4 0.2959388549
5 0.0000000000
6 0.0000000000
7 -0.6151814728
8 0.0000000000
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0365148372
4 0.0000000000
5 0.0000000000
6 0.4402024911
7 0.0000000000
8 0.0000000000
9 -0.5497470026
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 1.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 -0.2556038602
4 0.0000000000
5 0.0000000000
6 0.4541164684
7 0.0000000000
8 0.0000000000
9 0.3126951121
10 0.0000000000
Sym= A
Ene= 0.305598095042051
Spin= Beta
Occup= 0.0
1 0.1690308509
2 0.0000000000
3 0.0000000000
4 0.1690308509
5 0.0000000000
6 0.0000000000
7 0.1690308509
8 0.0000000000
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 0.305598095042051
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.1690308509
3 0.0000000000
4 0.0000000000
5 0.1690308509
6 0.0000000000
7 0.0000000000
8 0.1690308509
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 0.305598095042052
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.1690308509
4 0.0000000000
5 0.0000000000
6 0.1690308509
7 0.0000000000
8 0.0000000000
9 0.1690308509
10 0.0000000000
Sym= A
Ene= 1.73416952361347
Spin= Beta
Occup= 0.0
1 0.0000000000
2 -0.1127525231
3 0.0000000000
4 0.0000000000
5 0.6189351397
6 0.0000000000
7 0.0000000000
8 -0.2806775704
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Beta
Occup= 0.0
1 0.0000000000
2 -0.2322790029
3 0.0000000000
4 0.0000000000
5 0.1300741823
6 0.0000000000
7 0.0000000000
8 0.5667628265
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Beta
Occup= 0.0
1 0.2352502570
2 0.0000000000
3 0.0000000000
4 -0.5589456093
5 0.0000000000
6 0.0000000000
7 -0.1468051619
8 0.0000000000
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Beta
Occup= 0.0
1 0.1064142059
2 0.0000000000
3 0.0000000000
4 0.2959388549
5 0.0000000000
6 0.0000000000
7 -0.6151814728
8 0.0000000000
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0365148372
4 0.0000000000
5 0.0000000000
6 0.4402024911
7 0.0000000000
8 0.0000000000
9 -0.5497470026
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 1.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 -0.2556038602
4 0.0000000000
5 0.0000000000
6 0.4541164684
7 0.0000000000
8 0.0000000000
9 0.3126951121
10 0.0000000000
Raw
fonly_cart_ZMAT
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=OFF
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Fonly
Raw
fonly_GENBAS
H:Fonly
Nonsense basis set
1
3
1
1
0.5
1.0000000
Raw
fonly_sph_cfour.out
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/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 Florida Universitaet Mainz
Gainesville, FL 32611, USA D-55099 Mainz, Germany
Department of Chemistry Fakultaet fuer Chemie und Biowiss.
Johns Hopkins University Karlsruher Institut fuer Technologie
Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany
Department of Chemistry Department of Physical Chemistry
Southern Methodist University Eotvos Lorand University
Dallas, TX 75275, USA H-1053 Budapest, Hungary
Version 2.1
login0.crc.pitt.edu
Mon Jun 14 11:34:22 EDT 2021
integer*8 version is running
********************************************************************************
* Input from ZMAT file *
********************************************************************************
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=ON
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Fonly
********************************************************************************
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
-------------------------------------------------------------------
CFOUR Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
ABCDTYPE IABCDT AOBASIS [ 2] ***
ANHARMONIC IANHAR OFF [ 0] ***
ANH_ALGORIT IANALG STANDARD [ 0] ***
ANH_DERIVAT IANDER SECOND [ 1] ***
ANH_MODE ANHMOD VIBRATION [ 0] ***
ANH_STEPSIZ ICUBST 50000 x 10-6
ANH_SYMMETR IANHSM ABELIAN [ 0] ***
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
AV_SCF IAVSCF OFF [ 0] ***
BASIS IBASIS SPECIAL [ 0] ***
BOTHVECTORS BOTHVC OFF [ 0] ***
BOX_POTENT IPIAB OFF [ 0] ***
BREIT IBREIT OFF [ 0] ***
BRUCK_CONV IBRTOL 10D- 4 ***
BRUECKNER IBRKNR OFF [ 0] ***
BUFFERSIZE IBUFFS 4096 ***
CACHE_RECS ICHREC 10 ***
CALCLEVEL ICLLVL SCF [ 0] ***
CCORBOPT ICCORB OFF [ 0] x 0.01
CC_CONV ICCCNV 10D- 7 ***
CC_EXPORDER ICCEOR 0 ***
CC_EXTRAPOL ICCEXT DIIS [ 1] ***
CC_GUESS ICCGES MP2 [ 0] ***
CC_MAXCYC ICCCYC 0 cycles
CC_PROGRAM ICCPRO VCC [ 0] ***
CHARGE ICHRGE 1 ***
CHOLESKY ICHOLE OFF [ 0] ***
CIS_CONV ICISTL 5 ***
COMM_SIZE IPSIZE *** ***
CONSTANT ICONST OLD [ 1] ***
CONTINUUM ICONTU NONE [ 0] ***
CONTRACTION ICNTYP GENERAL [ 1] ***
COORDINATES ICOORD CARTESIAN [ 1] ***
CPHF_CONVER ICPHFT 10D- 16 ***
CPHF_MAXCYC ICPHFC 64 cycles
CUBIC ICUBIC OFF [ 0] ***
CURVILINEAR ICURVY OFF [ 0] ***
DBOC IDBOC OFF [ 0] ***
DCT IDCT OFF [ 0] ***
DERIV_LEV IDRLVL FIRST [ 1] ***
DEVMEM_SIZE IDVMEM ********* MByte
DIAG_MRCC IEOMST 10D- 0 ***
DIFF_TYPE IDIFTY RELAXED [ 0] ***
DIRECT IDIRCT OFF [ 0] ***
DROPMO IDRPMO NONE
ECP IECP OFF [ 0] ***
EIGENVECTOR IVEC 1 ***
EL_ANHARM IELANH OFF [ 0] ***
EOMFOLLOW IEOMSR ENERGY [ 0] ***
EOMIP IEOMIP OFF [ 0] ***
EOMLEVEL HBARFM SAME [ 0] ***
EOM_MRCC IMRCCE NEW [ 1] ***
EOM_NONIT EOMNON OFF [ 0] ***
EOM_NSING IEOMSI 10D- 0 ***
EOM_NSTATES IMRCCD DAVIDSON [ 0] ***
EOM_NTRIP IEOMTR 10D- 0 ***
EOM_ORDER IEXORD ENERGY [ 0] ***
EOM_PROPSTA IEOMST 0 ***
ESTATE_CONV IEXTOL 10D- 5 ***
ESTATE_DIAG IEXDIG ITERATIVE [ 0] ***
ESTATE_LOCK IESLOC ON [ 1] ***
ESTATE_MAXC IEXMXC 40 ***
ESTATE_PROP IEXPRP OFF [ 0] ***
EVAL_HESS IRECAL 0 # of cyc.
EXCITATION IEXCIT 0 ***
EXCITE IEXCIT NONE [ 0] ***
EXTERN_POT IEXPOT OFF [ 0] ***
FCGRADNEW IFCGNW OFF [ 0] ***
FC_FIELD IFINFC 0 x 10-6
FD_CALTYPE IFDCAL GRADONLY [ 0] ***
FD_PROJECT IFDPRJ OFF [ 1] ***
FD_STEPSIZE IDISFD 0 10-4 bohr
FD_USEGROUP IFDGRP FULL [ 0] ***
FILE_RECSIZ IFLREC 4096 words
FINITE_PERT IFIPER 0 x 10-6
FIXGEOM IFIXGM OFF [ 0] ***
FOCK IFOCK AO [ 1] ***
FREQ_ALGORI IVIALG STANDARD [ 0] ***
FROZEN_CORE IFROCO OFF [ 0] ***
GAMMA_ABCD IGABCD DIRECT [ 1] ***
GAMMA_ABCI IGABCI STORE [ 0] ***
GENBAS_1 IGNBS1 0 ***
GENBAS_2 IGNBS2 0 ***
GENBAS_3 IGNBS3 0 ***
GENBAS_4 IGNBS4 0 ***
GEO_CONV ICONTL 5 H/bohr
GEO_MAXCYC IOPTCY 50 ***
GEO_MAXSTEP IMXSTP 300 millibohr
GEO_METHOD INR SINGLE_POINT[ 5] ***
GIAO IGIAO OFF [ 1] ***
GIMIC IGIMIC OFF [ 0] ***
GRID IGRID OFF [ 0] ***
GRID_ALGO IGALGO SERIAL [ 0] ***
GUESS IGUESS MOREAD [ 0] ***
HBAR IHBAR OFF [ 0] ***
HESS_TYPE IHESTP SCF [ 0] ***
HF2_FILE IHF2Fl USE [ 1] ***
HFSTABILITY ISTABL OFF [ 0] ***
INCORE INCORE OFF [ 0] ***
INPUT_MRCC IMRCC ON [ 1] ***
INTEGRALS INTTYP VMOL [ 1] ***
JODA_PRINT IJPRNT 0 ***
KEYWORD_OUT IDMPKW NO [ 0] ***
LINDEP_TOL ILINDP 8 ***
LINEQ_CONV IZTACN 10D- 7 cycles
LINEQ_EXPOR ILMAXD 5 ***
LINEQ_MAXCY ILMAXC 100 ***
LINEQ_TYPE ILTYPE DIIS [ 1] ***
LOCK_ORBOCC ILOCOC OFF [ 0] ***
MEMORY_SIZE IMEMSZ 125000000 words
MEM_UNIT IMEMU GB [ 3] ***
MRCC IMRCCC OFF [ 0] ***
MULTIPLICTY IMULTP 1 ***
NACOUPLING IVCOUP OFF [ 0] ***
NEGEVAL IDIE ABORT [ 0] ***
NEWNORM INEWNO OFF [ 0] ***
NON-HF INONHF OFF [ 0] ***
NTOP_TAMP ITOPT2 15 ***
NUC_MODEL INUCMO POINT [ 0] ***
OCCUPATION IOCCU ESTIMATED BY SCF
OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] ***
OPTVIB IOPTVB OFF [ 0] ***
ORBITALS IORBTP STANDARD [ 0] ***
PARALLEL IPARAL ON [ 1] ***
PARA_INT IPINTS ON [ 1] ***
PARA_PRINT IPPRIN 0 ***
PERT_ORB IPTORB STANDARD [ 0] ***
POINTS IGRDFD 0 ***
PRINT IPRNT 1 ***
PROPS IPROPS FIRST_ORDER [ 1] ***
PROP_INTEGR IINTYP INTERNAL [ 0] ***
PSI IPSI OFF [ 0] ***
QC_ALG IQCALG FLM [ 0] ***
QC_LINALG IQCLIN TRIDIAG [ 2] ***
QC_MAXCYC IQCMAX 10D-100 cycles
QC_MAXSCFCY IQCMSC 10D- 15 cycles
QC_RTRUST IQCRTR 10D- 0 x 10-3
QC_SKIPSCF IQCSKI OFF [ 0] ***
QC_START IQCSTA 10D- 1 ***
QRHFGUESS IQGUES OFF [ 0] ***
QUARTIC IQUART OFF [ 0] ***
RAMAN_INT IRAMIN OFF [ 0] ***
RAMAN_ORB IRAMRE UNRELAXED [ 0] ***
RDO IRDOFM ON [ 1] ***
REDUCE_REPR REDREP Ir [ 0] ***
REFERENCE IREFNC UHF [ 1] ***
RELATIVIST IRELAT OFF [ 0] ***
RELAX_DENS IRDENS OFF [ 0] ***
RESET_FLAGS IRESET OFF [ 0] ***
RESTART_CC ICCRES OFF [ 0] ***
ROT_EVEC ROTVEC 0 ***
SAVE_INTS ISVINT OFF [ 0] ***
SCALE_ON ISTCRT 0 ***
SCF_CONV ISCFCV 10D- 7 ***
SCF_DAMPING IDAMP 0 x 10-3
SCF_EXPORDE IRPPOR 6 ***
SCF_EXPSTAR IRPPLS 8 ***
SCF_EXTRAPO IRPP ON [ 1] ***
SCF_MAXCYC ISCFCY 30 cycles
SCF_NOSTOP ISCFST OFF [ 0] ***
SCF_PRINT ISCFPR 0 ***
SCF_PROG ISCFPR SCF [ 0] ***
SD_FIELD IFINSD 0 x 10-6
SOPERT IPERSO OFF [ 0] ***
SPHERICAL IDFGHI ON [ 1] ***
SPINORBIT ISOCAL OFF [ 0] ***
SPINROTATIO ISRCON OFF [ 0] ***
SPIN_FLIP ISPFLP OFF [ 0] ***
SPIN_ORBIT ISPORB OFF [ 0] ***
SPIN_SCAL ISCSMP OFF [ 0] ***
STEEPSCALE ISTPSC 1000 x 10-3
SUBGROUP ISUBGP DEFAULT [ 0] ***
SUBGRPAXIS ISBXYZ X [ 0] ***
SYMMETRY ISYM ON [ 0] ***
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
T3_EXTRAPOL IT3EXT OFF [ 0] ***
T4_EXTRAPOL IT4EXP OFF [ 0] ***
TAMP_SUM IEVERY 0 ***
TESTSUITE ITESTS OFF [ 0] ***
THERMOCH ITHERM OFF [ 0] ***
TOL_CHOLESK ITOLCH 10D- 4 ***
TRANGRAD IRESRM OFF [ 0] ***
TRANS_INV ITRAIN USE [ 0] ***
TREAT_PERT ITREAT SIMULTANEOUS[ 0] ***
TRIP_ALGORI ITRALG NORMAL [ 0] ***
UIJ_THRESHO IUIJTH 1 ***
UNITS IUNITS ANGSTROM [ 0] ***
UNOS IUNOS OFF [ 0] ***
UPDATE_HESS IHUPDT ON [ 1] ***
VIBPHASE ISETPH STANDARD [ 0] ***
VIBRATION IVIB NO [ 0] ***
VIB_ALGORIT IGEALG STANDARD [ 0] ***
VNATORB IVNORB OFF [ 0] ***
VTRAN IVTRAN PARTIAL [ 2] ***
XFIELD IXEFLD 0 x 10-6
XFORM_TOL IXFTOL 10D- 11 ***
YFIELD IYEFLD 0 x 10-6
ZFIELD IZEFLD 0 x 10-6
ZSCALE_EXP IZEXPS OFF [ 0] ***
-------------------------------------------------------------------
@GETXYZ-I, 1 atoms read from ZMAT.
Rotational constants (in cm-1):
Rotational constants (in MHz):
********************************************************************************
The full molecular point group is I h .
The largest Abelian subgroup of the full molecular point group is D2h .
The computational point group is D2h .
********************************************************************************
ECPDATA file not present. Using default ECPDATA.
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
There are 7 basis functions.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.15/ 0.24 seconds.
--executable xjoda finished with status 0 in 0.27 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/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) ***
WATER TEST
1 3 X Y Z 0.10E-08 0 0
9999.00 3.00
1.00000000 1 4 0 0 0 1
H #1 0.000000000000000 0.000000000000000 0.000000000000000
1 1
0.500000000000000 1.00000000000000
FINISH
********************************************************************************
ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED.
SPHERICAL HARMONICS ARE USED.
1 TYPES OF ATOMS
3 SYMMETRY OPERATIONS
REFLECTION IN THE YZ-PLANE
REFLECTION IN THE XZ-PLANE
REFLECTION IN THE XY-PLANE
INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED.
ATOMIC TYPE NUMBER 1 :
-----------------------
NUCLEAR CHARGE: 1
NUMBER OF SYMMETRY INDEPENDENT ATOMS: 1
HIGHEST ORBITAL TYPE: F
0 GROUPS OF CGTOS OF S TYPE
0 GROUPS OF CGTOS OF P TYPE
0 GROUPS OF CGTOS OF D TYPE
1 GROUPS OF CGTOS OF F TYPE
NUCLEAR COORDINATES (IN A.U.) ARE :
H #1 0.000000000000000 0.000000000000000 0.000000000000000
INTERNUCLEAR DISTANCES (A) :
FOR ATOM H #1 (COORDINATES : 0.00000 0.00000 0.00000)
GROUP MULTIPLICATION TABLE :
1 2 3 4 5 6 7 8
2 1 4 3 6 5 8 7
3 4 1 2 7 8 5 6
4 3 2 1 8 7 6 5
5 6 7 8 1 2 3 4
6 5 8 7 2 1 4 3
7 8 5 6 3 4 1 2
8 7 6 5 4 3 2 1
GAUSSIAN BASIS INFORMATION :
ATOM EXPONENT COEFFICIENTS
H #1 1 F300
+ 1 0.500000 1.0000000
H #1 1 F210
+ 2 0.500000 1.0000000
H #1 1 F201
+ 3 0.500000 1.0000000
H #1 1 F120
+ 4 0.500000 1.0000000
H #1 1 F111
+ 5 0.500000 1.0000000
H #1 1 F102
+ 6 0.500000 1.0000000
H #1 1 F030
+ 7 0.500000 1.0000000
H #1 1 F021
+ 8 0.500000 1.0000000
H #1 1 F012
+ 9 0.500000 1.0000000
H #1 1 F003
+ 10 0.500000 1.0000000
10 7
1 2*** 3 4*** 5 6*** 7
1
SYMMETRY TRANSFORMATION INFO
7 SYMMETRY ADAPTED BASIS FUNCTIONS
IRREDUCIBLE REPRESENTATION NUMBER 2
1 1 H #1 4F3- 3 1 -1.0 4 -1.0 6 4.0
2 2 H #1 4F0 2 1 1.0 4 -3.0
IRREDUCIBLE REPRESENTATION NUMBER 3
3 1 H #1 4F2- 3 2 -1.0 7 -1.0 9 4.0
4 2 H #1 4F2+ 2 2 3.0 7 -1.0
IRREDUCIBLE REPRESENTATION NUMBER 5
5 1 H #1 4F1- 3 3 -3.0 8 -3.0 10 2.0
6 2 H #1 4F3+ 2 3 1.0 8 -1.0
IRREDUCIBLE REPRESENTATION NUMBER 8
7 1 H #1 4F1+ 1 5 1.0
NUCLEAR REPULSION ENERGY : 0.0000000000 A.U.
@MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.00/ 0.01 SECONDS.
@TWOEL-I, 16 INTEGRALS OF SYMMETRY TYPE I I I I
@TWOEL-I, 35 INTEGRALS OF SYMMETRY TYPE I J I J
@TWOEL-I, 35 INTEGRALS OF SYMMETRY TYPE I I J J
@TWOEL-I, 19 INTEGRALS OF SYMMETRY TYPE I J K L
@TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 105.
@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.00/ 0.02 SECONDS.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.05 seconds.
OMP_NUM_THREADS not specified; defaulting to 1
Running with 1 threads/proc
--executable xvmol finished with status 0 in 0.07 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvmol2ja
@GETMEM-I, Allocated 953 MB of main memory.
ZMAT order <=> comp order: mapping vector
1 1
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds.
--executable xvmol2ja finished with status 0 in 0.04 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvprop
@GETMEM-I, Allocated 953 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 0.0000000
Field gradient 0.0000000 0.0000000 0.0000000
Potential 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds.
--executable xvprop finished with status 0 in 0.05 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvscf
There are 7 functions in the AO basis.
There are 8 irreducible representations.
Irrep # of functions
1 0
2 2
3 2
4 0
5 2
6 0
7 0
8 1
Parameters for SCF calculation:
SCF reference function: UHF
Maximum number of iterations: 30
Full symmetry point group: I h
Computational point group: D2h
Initial density matrix: CORE
SCF convergence tolerance: 10**(- 7)
DIIS convergence acceleration: ON
Latest start for DIIS: 8
DIIS order: 6
Memory information: 53591 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, Routine entered.
@INITGES-I, Occupancies from core Hamiltonian:
Alpha population by irrep: 0 0 0 0 0 0 0 0
Beta population by irrep: 0 0 0 0 0 0 0 0
total no. of electrons in initial guess : 0.000000000000000E+000
total no. of electrons in initial guess : 0.000000000000000E+000
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
E(SCF)= 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
SCF has converged.
Density matrix saved to file den.dat
total alpha spin electron number: 0.000000000000000E+000
total beta spin electron number: 0.000000000000000E+000
E(SCF)= 0.000000000000000 0.0000000000D+00
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 (ALPHA)
SYMMETRY BLOCK 2 (ALPHA)
MO # 1 MO # 2
BASIS\ORB E 1.73417 1.73417
---------- ----------
1; H #1 0.14925 0.05218
2; H #1 0.06737 -0.19269
SYMMETRY BLOCK 3 (ALPHA)
MO # 3 MO # 4
BASIS\ORB E 1.73417 1.73417
---------- ----------
3; H #1 0.06125 0.14577
4; H #1 -0.18819 0.07907
SYMMETRY BLOCK 4 (ALPHA)
SYMMETRY BLOCK 5 (ALPHA)
MO # 5 MO # 6
BASIS\ORB E 1.73417 1.73417
---------- ----------
5; H #1 0.12910 0.00000
6; H #1 0.00000 0.50000
SYMMETRY BLOCK 6 (ALPHA)
SYMMETRY BLOCK 7 (ALPHA)
SYMMETRY BLOCK 8 (ALPHA)
MO # 7
BASIS\ORB E 1.73417
----------
7; H #1 1.00000
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 ( BETA)
SYMMETRY BLOCK 2 ( BETA)
MO # 1 MO # 2
BASIS\ORB E 1.73417 1.73417
---------- ----------
1; H #1 0.14925 0.05218
2; H #1 0.06737 -0.19269
SYMMETRY BLOCK 3 ( BETA)
MO # 3 MO # 4
BASIS\ORB E 1.73417 1.73417
---------- ----------
3; H #1 0.06125 0.14577
4; H #1 -0.18819 0.07907
SYMMETRY BLOCK 4 ( BETA)
SYMMETRY BLOCK 5 ( BETA)
MO # 5 MO # 6
BASIS\ORB E 1.73417 1.73417
---------- ----------
5; H #1 0.12910 0.00000
6; H #1 0.00000 0.50000
SYMMETRY BLOCK 6 ( BETA)
SYMMETRY BLOCK 7 ( BETA)
SYMMETRY BLOCK 8 ( BETA)
MO # 7
BASIS\ORB E 1.73417
----------
7; H #1 1.00000
The average multiplicity is 1.0000000
The expectation value of S**2 is 0.0000000
@PUTMOS-I, Writing converged MOs to NEWMOS.
@PUTMOS-I, Symmetry 1 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 2
@PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 2
@PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 2
@PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 1
@PUTFOCK-I, Writing converged Fock matrix to NEWFOCK.
@PUTFOCK-I, Symmetry 1 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 2
@PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 2
@PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 2
@PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 1
--------------------------------------------------------------------------------
Eigenvalue 1.734170 1.734170 1.734170 1.734170 1.734170
Symmetry u u u u u
--------------------------------------------------------------------------------
1 FX3 0.0000000 0.0000000 0.0000000 -0.0818846 0.0000000
1 FX2Y -0.6258094 0.0000000 0.0000000 0.0000000 0.0914475
1 FX2Z 0.0000000 -0.3872983 0.0000000 0.0000000 0.0000000
1 FXY2 0.0000000 0.0000000 0.0000000 -0.3513630 0.0000000
1 FXYZ 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
1 FXZ2 0.0000000 0.0000000 0.0000000 0.5970166 0.0000000
1 FY3 0.1269378 0.0000000 0.0000000 0.0000000 -0.2248410
1 FY2Z 0.0000000 -0.3872983 0.0000000 0.0000000 0.0000000
1 FYZ2 0.2449960 0.0000000 0.0000000 0.0000000 0.5830754
1 FZ3 0.0000000 0.2581989 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 1.734170 1.734170
Symmetry u u
--------------------------------------------------------------------------------
1 FX3 0.0000000 -0.2448706
1 FX2Y 0.0000000 0.0000000
1 FX2Z 0.5000000 0.0000000
1 FXY2 0.0000000 0.5258746
1 FXYZ 0.0000000 0.0000000
1 FXZ2 0.0000000 0.2087371
1 FY3 0.0000000 0.0000000
1 FY2Z -0.5000000 0.0000000
1 FYZ2 0.0000000 0.0000000
1 FZ3 0.0000000 0.0000000
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Eigenvalue 1.734170 1.734170 1.734170 1.734170 1.734170
Symmetry u u u u u
--------------------------------------------------------------------------------
1 FX3 0.0000000 0.0000000 0.0000000 -0.0818846 0.0000000
1 FX2Y -0.6258094 0.0000000 0.0000000 0.0000000 0.0914475
1 FX2Z 0.0000000 -0.3872983 0.0000000 0.0000000 0.0000000
1 FXY2 0.0000000 0.0000000 0.0000000 -0.3513630 0.0000000
1 FXYZ 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000
1 FXZ2 0.0000000 0.0000000 0.0000000 0.5970166 0.0000000
1 FY3 0.1269378 0.0000000 0.0000000 0.0000000 -0.2248410
1 FY2Z 0.0000000 -0.3872983 0.0000000 0.0000000 0.0000000
1 FYZ2 0.2449960 0.0000000 0.0000000 0.0000000 0.5830754
1 FZ3 0.0000000 0.2581989 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 1.734170 1.734170
Symmetry u u
--------------------------------------------------------------------------------
1 FX3 0.0000000 -0.2448706
1 FX2Y 0.0000000 0.0000000
1 FX2Z 0.5000000 0.0000000
1 FXY2 0.0000000 0.5258746
1 FXYZ 0.0000000 0.0000000
1 FXZ2 0.0000000 0.2087371
1 FY3 0.0000000 0.0000000
1 FY2Z -0.5000000 0.0000000
1 FYZ2 0.0000000 0.0000000
1 FZ3 0.0000000 0.0000000
--------------------------------------------------------------------------------
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 3 1.7341695236 47.1891517876 u B3u (3)
2 5 1.7341695236 47.1891517876 u B1u (5)
3 7 1.7341695236 47.1891517876 u Au (8)
4 4 1.7341695236 47.1891517876 u B2u (3)
5 6 1.7341695236 47.1891517876 u B3u (5)
6 1 1.7341695236 47.1891517876 u B1u (2)
7 2 1.7341695236 47.1891517876 u B2u (2)
ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 3 1.7341695236 47.1891517876 u B3u (3)
2 5 1.7341695236 47.1891517876 u B1u (5)
3 7 1.7341695236 47.1891517876 u Au (8)
4 4 1.7341695236 47.1891517876 u B2u (3)
5 6 1.7341695236 47.1891517876 u B3u (5)
6 1 1.7341695236 47.1891517876 u B1u (2)
7 2 1.7341695236 47.1891517876 u B2u (2)
VSCF finished.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.06 seconds.
--executable xvscf finished with status 0 in 0.08 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xprops
occupation vector 0
@DRVPRP-I, Properties computed from the SCF density matrix follow.
Components of electric dipole moment
X = 0.0000000000 Y = 0.0000000000 Z = 0.0000000000
Components of second moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric quadrupole moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric octopole moment
XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 0.0000000000
XXY = 0.0000000000 XXZ = 0.0000000000 XYY = 0.0000000000
YYZ = 0.0000000000 XZZ = 0.0000000000 YZZ = 0.0000000000
XYZ = 0.0000000000
Relativistic correction to the energy
Darwin = 0.0000000000 p**4 = 0.0000000000 Total = 0.0000000000
Charge densities at atomic centers
Z-matrix Charge
center Density
1 0.0000000000
Spin densities at atomic centers
Z-matrix Spin
center Density
1 0.0000000000
Dipole-dipole contributions to HFS at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In MHz, Mass number 1
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 2
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 3
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
Electric field gradient at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In kHz, Mass number 2
CHIxx = 0.00000
CHIyy = 0.00000
CHIzz = 0.00000
CHIxy = 0.00000
CHIxz = 0.00000
CHIyz = 0.00000
Electrostatic potential at atomic centers
Z-matrix Potential
center [<1/r>]
1 0.0000000000
Mulliken population analysis of SCF density.
Alph density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Beta density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Spin density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
1 F 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.03 seconds.
--executable xprops finished with status 0 in 0.05 seconds (walltime).
The final electronic energy is 0.000000000000000 a.u.
This computation required 0.59 seconds (walltime).
Raw
fonly_sph_MOLDEN
[Molden Format]
[ATOMS] AU
H 1 1 0.0000000000 0.0000000000 0.0000000000
[Molden Format]
[GTO]
1 0
f 1 1.00
0.500000000000000 1.00000000000000
[MO]
Sym= A
Ene= 1.73416952361348
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.1269377852
3 0.0000000000
4 0.0000000000
5 -0.6258093593
6 0.0000000000
7 0.0000000000
8 0.2449960038
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.2581988897
4 0.0000000000
5 0.0000000000
6 -0.3872983346
7 0.0000000000
8 0.0000000000
9 -0.3872983346
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 1.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Alpha
Occup= 0.0
1 -0.0818845520
2 0.0000000000
3 0.0000000000
4 -0.3513629552
5 0.0000000000
6 0.0000000000
7 0.5970166113
8 0.0000000000
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 -0.2248409779
3 0.0000000000
4 0.0000000000
5 0.0914475029
6 0.0000000000
7 0.0000000000
8 0.5830754309
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.5000000000
7 0.0000000000
8 0.0000000000
9 -0.5000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Alpha
Occup= 0.0
1 -0.2448705511
2 0.0000000000
3 0.0000000000
4 0.5258745798
5 0.0000000000
6 0.0000000000
7 0.2087370735
8 0.0000000000
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.1269377852
3 0.0000000000
4 0.0000000000
5 -0.6258093593
6 0.0000000000
7 0.0000000000
8 0.2449960038
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.2581988897
4 0.0000000000
5 0.0000000000
6 -0.3872983346
7 0.0000000000
8 0.0000000000
9 -0.3872983346
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 1.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Beta
Occup= 0.0
1 -0.0818845520
2 0.0000000000
3 0.0000000000
4 -0.3513629552
5 0.0000000000
6 0.0000000000
7 0.5970166113
8 0.0000000000
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Beta
Occup= 0.0
1 0.0000000000
2 -0.2248409779
3 0.0000000000
4 0.0000000000
5 0.0914475029
6 0.0000000000
7 0.0000000000
8 0.5830754309
9 0.0000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.5000000000
7 0.0000000000
8 0.0000000000
9 -0.5000000000
10 0.0000000000
Sym= A
Ene= 1.73416952361348
Spin= Beta
Occup= 0.0
1 -0.2448705511
2 0.0000000000
3 0.0000000000
4 0.5258745798
5 0.0000000000
6 0.0000000000
7 0.2087370735
8 0.0000000000
9 0.0000000000
10 0.0000000000
Raw
fonly_sph_ZMAT
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=ON
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Fonly
Raw
gonly_cart_cfour.out
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/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 Florida Universitaet Mainz
Gainesville, FL 32611, USA D-55099 Mainz, Germany
Department of Chemistry Fakultaet fuer Chemie und Biowiss.
Johns Hopkins University Karlsruher Institut fuer Technologie
Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany
Department of Chemistry Department of Physical Chemistry
Southern Methodist University Eotvos Lorand University
Dallas, TX 75275, USA H-1053 Budapest, Hungary
Version 2.1
login0.crc.pitt.edu
Mon Jun 14 11:34:45 EDT 2021
integer*8 version is running
********************************************************************************
* Input from ZMAT file *
********************************************************************************
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=OFF
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Gonly
********************************************************************************
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
-------------------------------------------------------------------
CFOUR Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
ABCDTYPE IABCDT AOBASIS [ 2] ***
ANHARMONIC IANHAR OFF [ 0] ***
ANH_ALGORIT IANALG STANDARD [ 0] ***
ANH_DERIVAT IANDER SECOND [ 1] ***
ANH_MODE ANHMOD VIBRATION [ 0] ***
ANH_STEPSIZ ICUBST 50000 x 10-6
ANH_SYMMETR IANHSM ABELIAN [ 0] ***
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
AV_SCF IAVSCF OFF [ 0] ***
BASIS IBASIS SPECIAL [ 0] ***
BOTHVECTORS BOTHVC OFF [ 0] ***
BOX_POTENT IPIAB OFF [ 0] ***
BREIT IBREIT OFF [ 0] ***
BRUCK_CONV IBRTOL 10D- 4 ***
BRUECKNER IBRKNR OFF [ 0] ***
BUFFERSIZE IBUFFS 4096 ***
CACHE_RECS ICHREC 10 ***
CALCLEVEL ICLLVL SCF [ 0] ***
CCORBOPT ICCORB OFF [ 0] x 0.01
CC_CONV ICCCNV 10D- 7 ***
CC_EXPORDER ICCEOR 0 ***
CC_EXTRAPOL ICCEXT DIIS [ 1] ***
CC_GUESS ICCGES MP2 [ 0] ***
CC_MAXCYC ICCCYC 0 cycles
CC_PROGRAM ICCPRO VCC [ 0] ***
CHARGE ICHRGE 1 ***
CHOLESKY ICHOLE OFF [ 0] ***
CIS_CONV ICISTL 5 ***
COMM_SIZE IPSIZE *** ***
CONSTANT ICONST OLD [ 1] ***
CONTINUUM ICONTU NONE [ 0] ***
CONTRACTION ICNTYP GENERAL [ 1] ***
COORDINATES ICOORD CARTESIAN [ 1] ***
CPHF_CONVER ICPHFT 10D- 16 ***
CPHF_MAXCYC ICPHFC 64 cycles
CUBIC ICUBIC OFF [ 0] ***
CURVILINEAR ICURVY OFF [ 0] ***
DBOC IDBOC OFF [ 0] ***
DCT IDCT OFF [ 0] ***
DERIV_LEV IDRLVL FIRST [ 1] ***
DEVMEM_SIZE IDVMEM ********* MByte
DIAG_MRCC IEOMST 10D- 0 ***
DIFF_TYPE IDIFTY RELAXED [ 0] ***
DIRECT IDIRCT OFF [ 0] ***
DROPMO IDRPMO NONE
ECP IECP OFF [ 0] ***
EIGENVECTOR IVEC 1 ***
EL_ANHARM IELANH OFF [ 0] ***
EOMFOLLOW IEOMSR ENERGY [ 0] ***
EOMIP IEOMIP OFF [ 0] ***
EOMLEVEL HBARFM SAME [ 0] ***
EOM_MRCC IMRCCE NEW [ 1] ***
EOM_NONIT EOMNON OFF [ 0] ***
EOM_NSING IEOMSI 10D- 0 ***
EOM_NSTATES IMRCCD DAVIDSON [ 0] ***
EOM_NTRIP IEOMTR 10D- 0 ***
EOM_ORDER IEXORD ENERGY [ 0] ***
EOM_PROPSTA IEOMST 0 ***
ESTATE_CONV IEXTOL 10D- 5 ***
ESTATE_DIAG IEXDIG ITERATIVE [ 0] ***
ESTATE_LOCK IESLOC ON [ 1] ***
ESTATE_MAXC IEXMXC 40 ***
ESTATE_PROP IEXPRP OFF [ 0] ***
EVAL_HESS IRECAL 0 # of cyc.
EXCITATION IEXCIT 0 ***
EXCITE IEXCIT NONE [ 0] ***
EXTERN_POT IEXPOT OFF [ 0] ***
FCGRADNEW IFCGNW OFF [ 0] ***
FC_FIELD IFINFC 0 x 10-6
FD_CALTYPE IFDCAL GRADONLY [ 0] ***
FD_PROJECT IFDPRJ OFF [ 1] ***
FD_STEPSIZE IDISFD 0 10-4 bohr
FD_USEGROUP IFDGRP FULL [ 0] ***
FILE_RECSIZ IFLREC 4096 words
FINITE_PERT IFIPER 0 x 10-6
FIXGEOM IFIXGM OFF [ 0] ***
FOCK IFOCK AO [ 1] ***
FREQ_ALGORI IVIALG STANDARD [ 0] ***
FROZEN_CORE IFROCO OFF [ 0] ***
GAMMA_ABCD IGABCD DIRECT [ 1] ***
GAMMA_ABCI IGABCI STORE [ 0] ***
GENBAS_1 IGNBS1 0 ***
GENBAS_2 IGNBS2 0 ***
GENBAS_3 IGNBS3 0 ***
GENBAS_4 IGNBS4 0 ***
GEO_CONV ICONTL 5 H/bohr
GEO_MAXCYC IOPTCY 50 ***
GEO_MAXSTEP IMXSTP 300 millibohr
GEO_METHOD INR SINGLE_POINT[ 5] ***
GIAO IGIAO OFF [ 1] ***
GIMIC IGIMIC OFF [ 0] ***
GRID IGRID OFF [ 0] ***
GRID_ALGO IGALGO SERIAL [ 0] ***
GUESS IGUESS MOREAD [ 0] ***
HBAR IHBAR OFF [ 0] ***
HESS_TYPE IHESTP SCF [ 0] ***
HF2_FILE IHF2Fl USE [ 1] ***
HFSTABILITY ISTABL OFF [ 0] ***
INCORE INCORE OFF [ 0] ***
INPUT_MRCC IMRCC ON [ 1] ***
INTEGRALS INTTYP VMOL [ 1] ***
JODA_PRINT IJPRNT 0 ***
KEYWORD_OUT IDMPKW NO [ 0] ***
LINDEP_TOL ILINDP 8 ***
LINEQ_CONV IZTACN 10D- 7 cycles
LINEQ_EXPOR ILMAXD 5 ***
LINEQ_MAXCY ILMAXC 100 ***
LINEQ_TYPE ILTYPE DIIS [ 1] ***
LOCK_ORBOCC ILOCOC OFF [ 0] ***
MEMORY_SIZE IMEMSZ 125000000 words
MEM_UNIT IMEMU GB [ 3] ***
MRCC IMRCCC OFF [ 0] ***
MULTIPLICTY IMULTP 1 ***
NACOUPLING IVCOUP OFF [ 0] ***
NEGEVAL IDIE ABORT [ 0] ***
NEWNORM INEWNO OFF [ 0] ***
NON-HF INONHF OFF [ 0] ***
NTOP_TAMP ITOPT2 15 ***
NUC_MODEL INUCMO POINT [ 0] ***
OCCUPATION IOCCU ESTIMATED BY SCF
OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] ***
OPTVIB IOPTVB OFF [ 0] ***
ORBITALS IORBTP STANDARD [ 0] ***
PARALLEL IPARAL ON [ 1] ***
PARA_INT IPINTS ON [ 1] ***
PARA_PRINT IPPRIN 0 ***
PERT_ORB IPTORB STANDARD [ 0] ***
POINTS IGRDFD 0 ***
PRINT IPRNT 1 ***
PROPS IPROPS FIRST_ORDER [ 1] ***
PROP_INTEGR IINTYP INTERNAL [ 0] ***
PSI IPSI OFF [ 0] ***
QC_ALG IQCALG FLM [ 0] ***
QC_LINALG IQCLIN TRIDIAG [ 2] ***
QC_MAXCYC IQCMAX 10D-100 cycles
QC_MAXSCFCY IQCMSC 10D- 15 cycles
QC_RTRUST IQCRTR 10D- 0 x 10-3
QC_SKIPSCF IQCSKI OFF [ 0] ***
QC_START IQCSTA 10D- 1 ***
QRHFGUESS IQGUES OFF [ 0] ***
QUARTIC IQUART OFF [ 0] ***
RAMAN_INT IRAMIN OFF [ 0] ***
RAMAN_ORB IRAMRE UNRELAXED [ 0] ***
RDO IRDOFM ON [ 1] ***
REDUCE_REPR REDREP Ir [ 0] ***
REFERENCE IREFNC UHF [ 1] ***
RELATIVIST IRELAT OFF [ 0] ***
RELAX_DENS IRDENS OFF [ 0] ***
RESET_FLAGS IRESET OFF [ 0] ***
RESTART_CC ICCRES OFF [ 0] ***
ROT_EVEC ROTVEC 0 ***
SAVE_INTS ISVINT OFF [ 0] ***
SCALE_ON ISTCRT 0 ***
SCF_CONV ISCFCV 10D- 7 ***
SCF_DAMPING IDAMP 0 x 10-3
SCF_EXPORDE IRPPOR 6 ***
SCF_EXPSTAR IRPPLS 8 ***
SCF_EXTRAPO IRPP ON [ 1] ***
SCF_MAXCYC ISCFCY 30 cycles
SCF_NOSTOP ISCFST OFF [ 0] ***
SCF_PRINT ISCFPR 0 ***
SCF_PROG ISCFPR SCF [ 0] ***
SD_FIELD IFINSD 0 x 10-6
SOPERT IPERSO OFF [ 0] ***
SPHERICAL IDFGHI OFF [ 0] ***
SPINORBIT ISOCAL OFF [ 0] ***
SPINROTATIO ISRCON OFF [ 0] ***
SPIN_FLIP ISPFLP OFF [ 0] ***
SPIN_ORBIT ISPORB OFF [ 0] ***
SPIN_SCAL ISCSMP OFF [ 0] ***
STEEPSCALE ISTPSC 1000 x 10-3
SUBGROUP ISUBGP DEFAULT [ 0] ***
SUBGRPAXIS ISBXYZ X [ 0] ***
SYMMETRY ISYM ON [ 0] ***
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
T3_EXTRAPOL IT3EXT OFF [ 0] ***
T4_EXTRAPOL IT4EXP OFF [ 0] ***
TAMP_SUM IEVERY 0 ***
TESTSUITE ITESTS OFF [ 0] ***
THERMOCH ITHERM OFF [ 0] ***
TOL_CHOLESK ITOLCH 10D- 4 ***
TRANGRAD IRESRM OFF [ 0] ***
TRANS_INV ITRAIN USE [ 0] ***
TREAT_PERT ITREAT SIMULTANEOUS[ 0] ***
TRIP_ALGORI ITRALG NORMAL [ 0] ***
UIJ_THRESHO IUIJTH 1 ***
UNITS IUNITS ANGSTROM [ 0] ***
UNOS IUNOS OFF [ 0] ***
UPDATE_HESS IHUPDT ON [ 1] ***
VIBPHASE ISETPH STANDARD [ 0] ***
VIBRATION IVIB NO [ 0] ***
VIB_ALGORIT IGEALG STANDARD [ 0] ***
VNATORB IVNORB OFF [ 0] ***
VTRAN IVTRAN PARTIAL [ 2] ***
XFIELD IXEFLD 0 x 10-6
XFORM_TOL IXFTOL 10D- 11 ***
YFIELD IYEFLD 0 x 10-6
ZFIELD IZEFLD 0 x 10-6
ZSCALE_EXP IZEXPS OFF [ 0] ***
-------------------------------------------------------------------
@GETXYZ-I, 1 atoms read from ZMAT.
Rotational constants (in cm-1):
Rotational constants (in MHz):
********************************************************************************
The full molecular point group is I h .
The largest Abelian subgroup of the full molecular point group is D2h .
The computational point group is D2h .
********************************************************************************
ECPDATA file not present. Using default ECPDATA.
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
There are 15 basis functions.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 0.24 seconds.
--executable xjoda finished with status 0 in 0.28 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvmol
SERIAL VERSION OF MOLECULE STARTED
********************************************************************************
INPUT FROM MOL FILE
********************************************************************************
INTGRL 1 0 1 0 0 0 0 0 1
*** CFOUR Program System (Release V0.1) ***
WATER TEST
1 3 X Y Z 0.10E-08 0 0
9999.00 3.00
1.00000000 1 5 0 0 0 0 1
H #1 0.000000000000000 0.000000000000000 0.000000000000000
1 1
0.500000000000000 1.00000000000000
FINISH
********************************************************************************
ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED.
CARTESIAN GAUSSIANS ARE USED.
1 TYPES OF ATOMS
3 SYMMETRY OPERATIONS
REFLECTION IN THE YZ-PLANE
REFLECTION IN THE XZ-PLANE
REFLECTION IN THE XY-PLANE
INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED.
ATOMIC TYPE NUMBER 1 :
-----------------------
NUCLEAR CHARGE: 1
NUMBER OF SYMMETRY INDEPENDENT ATOMS: 1
HIGHEST ORBITAL TYPE: G
0 GROUPS OF CGTOS OF S TYPE
0 GROUPS OF CGTOS OF P TYPE
0 GROUPS OF CGTOS OF D TYPE
0 GROUPS OF CGTOS OF F TYPE
1 GROUPS OF CGTOS OF G TYPE
NUCLEAR COORDINATES (IN A.U.) ARE :
H #1 0.000000000000000 0.000000000000000 0.000000000000000
INTERNUCLEAR DISTANCES (A) :
FOR ATOM H #1 (COORDINATES : 0.00000 0.00000 0.00000)
GROUP MULTIPLICATION TABLE :
1 2 3 4 5 6 7 8
2 1 4 3 6 5 8 7
3 4 1 2 7 8 5 6
4 3 2 1 8 7 6 5
5 6 7 8 1 2 3 4
6 5 8 7 2 1 4 3
7 8 5 6 3 4 1 2
8 7 6 5 4 3 2 1
GAUSSIAN BASIS INFORMATION :
ATOM EXPONENT COEFFICIENTS
H #1 1 G400
+ 1 0.500000 1.0000000
H #1 1 G310
+ 2 0.500000 1.0000000
H #1 1 G301
+ 3 0.500000 1.0000000
H #1 1 G220
+ 4 0.500000 1.0000000
H #1 1 G211
+ 5 0.500000 1.0000000
H #1 1 G202
+ 6 0.500000 1.0000000
H #1 1 G130
+ 7 0.500000 1.0000000
H #1 1 G121
+ 8 0.500000 1.0000000
H #1 1 G112
+ 9 0.500000 1.0000000
H #1 1 G103
+ 10 0.500000 1.0000000
H #1 1 G040
+ 11 0.500000 1.0000000
H #1 1 G031
+ 12 0.500000 1.0000000
H #1 1 G022
+ 13 0.500000 1.0000000
H #1 1 G013
+ 14 0.500000 1.0000000
H #1 1 G004
+ 15 0.500000 1.0000000
15 15
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
1
SYMMETRY TRANSFORMATION INFO
15 SYMMETRY ADAPTED BASIS FUNCTIONS
IRREDUCIBLE REPRESENTATION NUMBER 1
1 1 H #1 1 1 1.0
2 2 H #1 1 4 1.0
3 3 H #1 1 6 1.0
4 4 H #1 1 11 1.0
5 5 H #1 1 13 1.0
6 6 H #1 1 15 1.0
IRREDUCIBLE REPRESENTATION NUMBER 4
7 1 H #1 1 2 1.0
8 2 H #1 1 7 1.0
9 3 H #1 1 9 1.0
IRREDUCIBLE REPRESENTATION NUMBER 6
10 1 H #1 1 3 1.0
11 2 H #1 1 8 1.0
12 3 H #1 1 10 1.0
IRREDUCIBLE REPRESENTATION NUMBER 7
13 1 H #1 1 5 1.0
14 2 H #1 1 12 1.0
15 3 H #1 1 14 1.0
NUCLEAR REPULSION ENERGY : 0.0000000000 A.U.
@MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.00/ 0.01 SECONDS.
@TWOEL-I, 294 INTEGRALS OF SYMMETRY TYPE I I I I
@TWOEL-I, 648 INTEGRALS OF SYMMETRY TYPE I J I J
@TWOEL-I, 486 INTEGRALS OF SYMMETRY TYPE I I J J
@TWOEL-I, 486 INTEGRALS OF SYMMETRY TYPE I J K L
@TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 1914.
@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.00/ 0.02 SECONDS.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.05 seconds.
OMP_NUM_THREADS not specified; defaulting to 1
Running with 1 threads/proc
--executable xvmol finished with status 0 in 0.07 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvmol2ja
@GETMEM-I, Allocated 953 MB of main memory.
ZMAT order <=> comp order: mapping vector
1 1
@CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds.
--executable xvmol2ja finished with status 0 in 0.03 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvprop
@GETMEM-I, Allocated 953 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 0.0000000
Field gradient 0.0000000 0.0000000 0.0000000
Potential 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.03 seconds.
--executable xvprop finished with status 0 in 0.06 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvscf
There are 15 functions in the AO basis.
There are 8 irreducible representations.
Irrep # of functions
1 6
2 0
3 0
4 3
5 0
6 3
7 3
8 0
Parameters for SCF calculation:
SCF reference function: UHF
Maximum number of iterations: 30
Full symmetry point group: I h
Computational point group: D2h
Initial density matrix: CORE
SCF convergence tolerance: 10**(- 7)
DIIS convergence acceleration: ON
Latest start for DIIS: 8
DIIS order: 6
Memory information: 54841 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, Routine entered.
@INITGES-I, Occupancies from core Hamiltonian:
Alpha population by irrep: 0 0 0 0 0 0 0 0
Beta population by irrep: 0 0 0 0 0 0 0 0
total no. of electrons in initial guess : 0.000000000000000E+000
total no. of electrons in initial guess : 0.000000000000000E+000
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
E(SCF)= 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
SCF has converged.
Density matrix saved to file den.dat
total alpha spin electron number: 0.000000000000000E+000
total beta spin electron number: 0.000000000000000E+000
E(SCF)= 0.000000000000000 0.0000000000D+00
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 (ALPHA)
MO # 1 MO # 2 MO # 3 MO # 4
BASIS/ORB E 0.06926 0.73593 0.73593 2.29148
---------- ---------- ---------- ----------
1; H #1 0.03253 0.01128 0.07186 0.07469
2; H #1 0.06506 -0.05659 0.04570 -0.25791
3; H #1 0.06506 0.06787 0.02616 -0.19022
4; H #1 0.03253 -0.06787 -0.02616 0.07950
5; H #1 0.06506 -0.01128 -0.07186 -0.21907
6; H #1 0.03253 0.05659 -0.04570 0.06822
MO # 5 MO # 6
BASIS\ORB E 2.29148 2.29148
---------- ----------
1; H #1 0.06216 0.00906
2; H #1 -0.10006 -0.34107
3; H #1 -0.27288 0.28673
4; H #1 -0.04337 0.03638
5; H #1 0.36026 0.12279
6; H #1 -0.01456 -0.06825
SYMMETRY BLOCK 2 (ALPHA)
SYMMETRY BLOCK 3 (ALPHA)
SYMMETRY BLOCK 4 (ALPHA)
MO # 7 MO # 8 MO # 9
BASIS\ORB E 0.73593 2.29148 2.29148
---------- ---------- ----------
7; H #1 0.12599 0.08288 0.29727
8; H #1 0.12599 0.13447 -0.27777
9; H #1 0.12599 -0.65204 -0.05849
SYMMETRY BLOCK 5 (ALPHA)
SYMMETRY BLOCK 6 (ALPHA)
MO # 10 MO # 11 MO # 12
BASIS\ORB E 0.73593 2.29148 2.29148
---------- ---------- ----------
10; H #1 0.12599 0.24187 0.19167
11; H #1 0.12599 0.19894 -0.62369
12; H #1 0.12599 -0.30818 0.01622
SYMMETRY BLOCK 7 (ALPHA)
MO # 13 MO # 14 MO # 15
BASIS\ORB E 0.73593 2.29148 2.29148
---------- ---------- ----------
13; H #1 0.12599 0.02783 0.65406
14; H #1 0.12599 0.28378 -0.12128
15; H #1 0.12599 -0.29305 -0.09674
SYMMETRY BLOCK 8 (ALPHA)
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 ( BETA)
MO # 1 MO # 2 MO # 3 MO # 4
BASIS/ORB E 0.06926 0.73593 0.73593 2.29148
---------- ---------- ---------- ----------
1; H #1 0.03253 0.01128 0.07186 0.07469
2; H #1 0.06506 -0.05659 0.04570 -0.25791
3; H #1 0.06506 0.06787 0.02616 -0.19022
4; H #1 0.03253 -0.06787 -0.02616 0.07950
5; H #1 0.06506 -0.01128 -0.07186 -0.21907
6; H #1 0.03253 0.05659 -0.04570 0.06822
MO # 5 MO # 6
BASIS\ORB E 2.29148 2.29148
---------- ----------
1; H #1 0.06216 0.00906
2; H #1 -0.10006 -0.34107
3; H #1 -0.27288 0.28673
4; H #1 -0.04337 0.03638
5; H #1 0.36026 0.12279
6; H #1 -0.01456 -0.06825
SYMMETRY BLOCK 2 ( BETA)
SYMMETRY BLOCK 3 ( BETA)
SYMMETRY BLOCK 4 ( BETA)
MO # 7 MO # 8 MO # 9
BASIS\ORB E 0.73593 2.29148 2.29148
---------- ---------- ----------
7; H #1 0.12599 0.08288 0.29727
8; H #1 0.12599 0.13447 -0.27777
9; H #1 0.12599 -0.65204 -0.05849
SYMMETRY BLOCK 5 ( BETA)
SYMMETRY BLOCK 6 ( BETA)
MO # 10 MO # 11 MO # 12
BASIS\ORB E 0.73593 2.29148 2.29148
---------- ---------- ----------
10; H #1 0.12599 0.24187 0.19167
11; H #1 0.12599 0.19894 -0.62369
12; H #1 0.12599 -0.30818 0.01622
SYMMETRY BLOCK 7 ( BETA)
MO # 13 MO # 14 MO # 15
BASIS\ORB E 0.73593 2.29148 2.29148
---------- ---------- ----------
13; H #1 0.12599 0.02783 0.65406
14; H #1 0.12599 0.28378 -0.12128
15; H #1 0.12599 -0.29305 -0.09674
SYMMETRY BLOCK 8 ( BETA)
The average multiplicity is 1.0000000
The expectation value of S**2 is 0.0000000
@PUTMOS-I, Writing converged MOs to NEWMOS.
@PUTMOS-I, Symmetry 1 Full Blocks 1 Partial Blocksize 2
@PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3
@PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3
@PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3
@PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Writing converged Fock matrix to NEWFOCK.
@PUTFOCK-I, Symmetry 1 Full Blocks 1 Partial Blocksize 2
@PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 3
@PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 3
@PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 3
@PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0
--------------------------------------------------------------------------------
Eigenvalue 0.069262 0.735928 0.735928 0.735928 0.735928
Symmetry Ag Hg Hg Hg Hg
--------------------------------------------------------------------------------
1 GX4 0.0325300 0.0000000 0.0000000 0.0000000 0.0112781
1 GX3Y 0.0000000 0.1259882 0.0000000 0.0000000 0.0000000
1 GX3Z 0.0000000 0.0000000 0.1259882 0.0000000 0.0000000
1 GX2Y2 0.0650600 0.0000000 0.0000000 0.0000000 -0.0565932
1 GX2YZ 0.0000000 0.0000000 0.0000000 0.1259882 0.0000000
1 GX2Z2 0.0650600 0.0000000 0.0000000 0.0000000 0.0678714
1 GXY3 0.0000000 0.1259882 0.0000000 0.0000000 0.0000000
1 GXY2Z 0.0000000 0.0000000 0.1259882 0.0000000 0.0000000
1 GXYZ2 0.0000000 0.1259882 0.0000000 0.0000000 0.0000000
1 GXZ3 0.0000000 0.0000000 0.1259882 0.0000000 0.0000000
1 GY4 0.0325300 0.0000000 0.0000000 0.0000000 -0.0678714
1 GY3Z 0.0000000 0.0000000 0.0000000 0.1259882 0.0000000
1 GY2Z2 0.0650600 0.0000000 0.0000000 0.0000000 -0.0112781
1 GYZ3 0.0000000 0.0000000 0.0000000 0.1259882 0.0000000
1 GZ4 0.0325300 0.0000000 0.0000000 0.0000000 0.0565932
--------------------------------------------------------------------------------
Eigenvalue 0.735928 2.291484 2.291484 2.291484 2.291484
Symmetry Hg g g g g
--------------------------------------------------------------------------------
1 GX4 0.0718596 0.0746883 0.0000000 0.0000000 0.0000000
1 GX3Y 0.0000000 0.0000000 0.0828791 0.0000000 0.0000000
1 GX3Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GX2Y2 0.0456970 -0.2579086 0.0000000 0.0000000 0.0000000
1 GX2YZ 0.0000000 0.0000000 0.0000000 0.0278272 0.6540620
1 GX2Z2 0.0261627 -0.1902209 0.0000000 0.0000000 0.0000000
1 GXY3 0.0000000 0.0000000 0.1344659 0.0000000 0.0000000
1 GXY2Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GXYZ2 0.0000000 0.0000000 -0.6520352 0.0000000 0.0000000
1 GXZ3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GY4 -0.0261627 0.0794963 0.0000000 0.0000000 0.0000000
1 GY3Z 0.0000000 0.0000000 0.0000000 0.2837764 -0.1212810
1 GY2Z2 -0.0718596 -0.2190694 0.0000000 0.0000000 0.0000000
1 GYZ3 0.0000000 0.0000000 0.0000000 -0.2930521 -0.0967397
1 GZ4 -0.0456970 0.0682150 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 2.291484 2.291484 2.291484 2.291484 2.291484
Symmetry g g g g g
--------------------------------------------------------------------------------
1 GX4 0.0000000 0.0621566 0.0000000 0.0000000 0.0090573
1 GX3Y 0.0000000 0.0000000 0.2972695 0.0000000 0.0000000
1 GX3Z 0.2418660 0.0000000 0.0000000 0.1916740 0.0000000
1 GX2Y2 0.0000000 -0.1000624 0.0000000 0.0000000 -0.3410686
1 GX2YZ 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GX2Z2 0.0000000 -0.2728770 0.0000000 0.0000000 0.2867251
1 GXY3 0.0000000 0.0000000 -0.2777715 0.0000000 0.0000000
1 GXY2Z 0.1989418 0.0000000 0.0000000 -0.6236935 0.0000000
1 GXYZ2 0.0000000 0.0000000 -0.0584939 0.0000000 0.0000000
1 GXZ3 -0.3081800 0.0000000 0.0000000 0.0162238 0.0000000
1 GY4 0.0000000 -0.0433665 0.0000000 0.0000000 0.0363798
1 GY3Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GY2Z2 0.0000000 0.3602616 0.0000000 0.0000000 0.1227899
1 GYZ3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GZ4 0.0000000 -0.0145641 0.0000000 0.0000000 -0.0682525
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Eigenvalue 0.069262 0.735928 0.735928 0.735928 0.735928
Symmetry Ag Hg Hg Hg Hg
--------------------------------------------------------------------------------
1 GX4 0.0325300 0.0000000 0.0000000 0.0000000 0.0112781
1 GX3Y 0.0000000 0.1259882 0.0000000 0.0000000 0.0000000
1 GX3Z 0.0000000 0.0000000 0.1259882 0.0000000 0.0000000
1 GX2Y2 0.0650600 0.0000000 0.0000000 0.0000000 -0.0565932
1 GX2YZ 0.0000000 0.0000000 0.0000000 0.1259882 0.0000000
1 GX2Z2 0.0650600 0.0000000 0.0000000 0.0000000 0.0678714
1 GXY3 0.0000000 0.1259882 0.0000000 0.0000000 0.0000000
1 GXY2Z 0.0000000 0.0000000 0.1259882 0.0000000 0.0000000
1 GXYZ2 0.0000000 0.1259882 0.0000000 0.0000000 0.0000000
1 GXZ3 0.0000000 0.0000000 0.1259882 0.0000000 0.0000000
1 GY4 0.0325300 0.0000000 0.0000000 0.0000000 -0.0678714
1 GY3Z 0.0000000 0.0000000 0.0000000 0.1259882 0.0000000
1 GY2Z2 0.0650600 0.0000000 0.0000000 0.0000000 -0.0112781
1 GYZ3 0.0000000 0.0000000 0.0000000 0.1259882 0.0000000
1 GZ4 0.0325300 0.0000000 0.0000000 0.0000000 0.0565932
--------------------------------------------------------------------------------
Eigenvalue 0.735928 2.291484 2.291484 2.291484 2.291484
Symmetry Hg g g g g
--------------------------------------------------------------------------------
1 GX4 0.0718596 0.0746883 0.0000000 0.0000000 0.0000000
1 GX3Y 0.0000000 0.0000000 0.0828791 0.0000000 0.0000000
1 GX3Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GX2Y2 0.0456970 -0.2579086 0.0000000 0.0000000 0.0000000
1 GX2YZ 0.0000000 0.0000000 0.0000000 0.0278272 0.6540620
1 GX2Z2 0.0261627 -0.1902209 0.0000000 0.0000000 0.0000000
1 GXY3 0.0000000 0.0000000 0.1344659 0.0000000 0.0000000
1 GXY2Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GXYZ2 0.0000000 0.0000000 -0.6520352 0.0000000 0.0000000
1 GXZ3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GY4 -0.0261627 0.0794963 0.0000000 0.0000000 0.0000000
1 GY3Z 0.0000000 0.0000000 0.0000000 0.2837764 -0.1212810
1 GY2Z2 -0.0718596 -0.2190694 0.0000000 0.0000000 0.0000000
1 GYZ3 0.0000000 0.0000000 0.0000000 -0.2930521 -0.0967397
1 GZ4 -0.0456970 0.0682150 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 2.291484 2.291484 2.291484 2.291484 2.291484
Symmetry g g g g g
--------------------------------------------------------------------------------
1 GX4 0.0000000 0.0621566 0.0000000 0.0000000 0.0090573
1 GX3Y 0.0000000 0.0000000 0.2972695 0.0000000 0.0000000
1 GX3Z 0.2418660 0.0000000 0.0000000 0.1916740 0.0000000
1 GX2Y2 0.0000000 -0.1000624 0.0000000 0.0000000 -0.3410686
1 GX2YZ 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GX2Z2 0.0000000 -0.2728770 0.0000000 0.0000000 0.2867251
1 GXY3 0.0000000 0.0000000 -0.2777715 0.0000000 0.0000000
1 GXY2Z 0.1989418 0.0000000 0.0000000 -0.6236935 0.0000000
1 GXYZ2 0.0000000 0.0000000 -0.0584939 0.0000000 0.0000000
1 GXZ3 -0.3081800 0.0000000 0.0000000 0.0162238 0.0000000
1 GY4 0.0000000 -0.0433665 0.0000000 0.0000000 0.0363798
1 GY3Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GY2Z2 0.0000000 0.3602616 0.0000000 0.0000000 0.1227899
1 GYZ3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GZ4 0.0000000 -0.0145641 0.0000000 0.0000000 -0.0682525
--------------------------------------------------------------------------------
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 0.0692617988 1.8847093612 Ag Ag (1)
2 7 0.7359284654 20.0256316279 Hg B1g (4)
3 10 0.7359284654 20.0256316279 Hg B3g (6)
4 13 0.7359284654 20.0256316279 Hg B2g (7)
5 2 0.7359284654 20.0256316279 Hg Ag (1)
6 3 0.7359284654 20.0256316279 Hg Ag (1)
7 4 2.2914840210 62.3544502501 g Ag (1)
8 8 2.2914840210 62.3544502501 g B1g (4)
9 14 2.2914840210 62.3544502501 g B2g (7)
10 15 2.2914840210 62.3544502501 g B2g (7)
11 11 2.2914840210 62.3544502501 g B3g (6)
12 5 2.2914840210 62.3544502501 g Ag (1)
13 9 2.2914840210 62.3544502501 g B1g (4)
14 12 2.2914840210 62.3544502501 g B3g (6)
15 6 2.2914840210 62.3544502501 g Ag (1)
ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 0.0692617988 1.8847093612 Ag Ag (1)
2 7 0.7359284654 20.0256316279 Hg B1g (4)
3 10 0.7359284654 20.0256316279 Hg B3g (6)
4 13 0.7359284654 20.0256316279 Hg B2g (7)
5 2 0.7359284654 20.0256316279 Hg Ag (1)
6 3 0.7359284654 20.0256316279 Hg Ag (1)
7 4 2.2914840210 62.3544502501 g Ag (1)
8 8 2.2914840210 62.3544502501 g B1g (4)
9 14 2.2914840210 62.3544502501 g B2g (7)
10 15 2.2914840210 62.3544502501 g B2g (7)
11 11 2.2914840210 62.3544502501 g B3g (6)
12 5 2.2914840210 62.3544502501 g Ag (1)
13 9 2.2914840210 62.3544502501 g B1g (4)
14 12 2.2914840210 62.3544502501 g B3g (6)
15 6 2.2914840210 62.3544502501 g Ag (1)
VSCF finished.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.09 seconds.
--executable xvscf finished with status 0 in 0.11 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xprops
occupation vector 0
@DRVPRP-I, Properties computed from the SCF density matrix follow.
Components of electric dipole moment
X = 0.0000000000 Y = 0.0000000000 Z = 0.0000000000
Components of second moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric quadrupole moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric octopole moment
XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 0.0000000000
XXY = 0.0000000000 XXZ = 0.0000000000 XYY = 0.0000000000
YYZ = 0.0000000000 XZZ = 0.0000000000 YZZ = 0.0000000000
XYZ = 0.0000000000
Relativistic correction to the energy
Darwin = 0.0000000000 p**4 = 0.0000000000 Total = 0.0000000000
Charge densities at atomic centers
Z-matrix Charge
center Density
1 0.0000000000
Spin densities at atomic centers
Z-matrix Spin
center Density
1 0.0000000000
Dipole-dipole contributions to HFS at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In MHz, Mass number 1
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 2
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 3
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
Electric field gradient at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In kHz, Mass number 2
CHIxx = 0.00000
CHIyy = 0.00000
CHIzz = 0.00000
CHIxy = 0.00000
CHIxz = 0.00000
CHIyz = 0.00000
Electrostatic potential at atomic centers
Z-matrix Potential
center [<1/r>]
1 0.0000000000
Mulliken population analysis of SCF density.
Alph density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Beta density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Spin density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.04 seconds.
--executable xprops finished with status 0 in 0.06 seconds (walltime).
The final electronic energy is 0.000000000000000 a.u.
This computation required 0.63 seconds (walltime).
Raw
gonly_cart_MOLDEN
[Molden Format]
[ATOMS] AU
H 1 1 0.0000000000 0.0000000000 0.0000000000
[Molden Format]
[GTO]
1 0
g 1 1.00
0.500000000000000 1.00000000000000
[MO]
Sym= A
Ene= 6.926179876753769E-002
Spin= Alpha
Occup= 0.0
1 0.0325300024
2 0.0325300024
3 0.0325300024
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0650600049
11 0.0650600049
12 0.0650600049
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 0.735928465434202
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.1259881577
5 0.0000000000
6 0.1259881577
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.1259881577
Sym= A
Ene= 0.735928465434204
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.1259881577
6 0.0000000000
7 0.0000000000
8 0.1259881577
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.1259881577
15 0.0000000000
Sym= A
Ene= 0.735928465434204
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.1259881577
8 0.0000000000
9 0.1259881577
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.1259881577
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 0.735928465434206
Spin= Alpha
Occup= 0.0
1 0.0112781454
2 -0.0678713517
3 0.0565932063
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 -0.0565932063
11 0.0678713517
12 -0.0112781454
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 0.735928465434206
Spin= Alpha
Occup= 0.0
1 0.0718596460
2 -0.0261626626
3 -0.0456969834
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0456969834
11 0.0261626626
12 -0.0718596460
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098973
Spin= Alpha
Occup= 0.0
1 0.0746882567
2 0.0794963268
3 0.0682150470
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 -0.2579086098
11 -0.1902209306
12 -0.2190693512
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098975
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0828791366
5 0.0000000000
6 0.1344659269
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 -0.6520351905
Sym= A
Ene= 2.29148402098975
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.2837763581
8 0.0000000000
9 -0.2930520903
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0278271964
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 -0.1212809705
8 0.0000000000
9 -0.0967396900
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.6540619816
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.2418660293
6 0.0000000000
7 0.0000000000
8 -0.3081799507
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.1989417642
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Alpha
Occup= 0.0
1 0.0621565764
2 -0.0433665197
3 -0.0145640931
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 -0.1000624496
11 -0.2728770089
12 0.3602615678
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.2972694804
5 0.0000000000
6 -0.2777715063
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 -0.0584939221
Sym= A
Ene= 2.29148402098976
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.1916739917
6 0.0000000000
7 0.0000000000
8 0.0162238472
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 -0.6236935169
15 0.0000000000
Sym= A
Ene= 2.29148402098977
Spin= Alpha
Occup= 0.0
1 0.0090572533
2 0.0363797816
3 -0.0682525024
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 -0.3410686119
11 0.2867250921
12 0.1227899222
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 6.926179876753769E-002
Spin= Beta
Occup= 0.0
1 0.0325300024
2 0.0325300024
3 0.0325300024
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0650600049
11 0.0650600049
12 0.0650600049
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 0.735928465434202
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.1259881577
5 0.0000000000
6 0.1259881577
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.1259881577
Sym= A
Ene= 0.735928465434204
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.1259881577
6 0.0000000000
7 0.0000000000
8 0.1259881577
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.1259881577
15 0.0000000000
Sym= A
Ene= 0.735928465434204
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.1259881577
8 0.0000000000
9 0.1259881577
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.1259881577
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 0.735928465434206
Spin= Beta
Occup= 0.0
1 0.0112781454
2 -0.0678713517
3 0.0565932063
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 -0.0565932063
11 0.0678713517
12 -0.0112781454
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 0.735928465434206
Spin= Beta
Occup= 0.0
1 0.0718596460
2 -0.0261626626
3 -0.0456969834
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0456969834
11 0.0261626626
12 -0.0718596460
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098973
Spin= Beta
Occup= 0.0
1 0.0746882567
2 0.0794963268
3 0.0682150470
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 -0.2579086098
11 -0.1902209306
12 -0.2190693512
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098975
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0828791366
5 0.0000000000
6 0.1344659269
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 -0.6520351905
Sym= A
Ene= 2.29148402098975
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.2837763581
8 0.0000000000
9 -0.2930520903
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0278271964
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 -0.1212809705
8 0.0000000000
9 -0.0967396900
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.6540619816
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.2418660293
6 0.0000000000
7 0.0000000000
8 -0.3081799507
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.1989417642
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Beta
Occup= 0.0
1 0.0621565764
2 -0.0433665197
3 -0.0145640931
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 -0.1000624496
11 -0.2728770089
12 0.3602615678
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.2972694804
5 0.0000000000
6 -0.2777715063
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 -0.0584939221
Sym= A
Ene= 2.29148402098976
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.1916739917
6 0.0000000000
7 0.0000000000
8 0.0162238472
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 -0.6236935169
15 0.0000000000
Sym= A
Ene= 2.29148402098977
Spin= Beta
Occup= 0.0
1 0.0090572533
2 0.0363797816
3 -0.0682525024
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 -0.3410686119
11 0.2867250921
12 0.1227899222
13 0.0000000000
14 0.0000000000
15 0.0000000000
Raw
gonly_cart_ZMAT
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=OFF
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Gonly
Raw
gonly_GENBAS
H:Gonly
Nonsense basis set
1
4
1
1
0.5
1.0000000
Raw
gonly_sph_cfour.out
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/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 Florida Universitaet Mainz
Gainesville, FL 32611, USA D-55099 Mainz, Germany
Department of Chemistry Fakultaet fuer Chemie und Biowiss.
Johns Hopkins University Karlsruher Institut fuer Technologie
Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany
Department of Chemistry Department of Physical Chemistry
Southern Methodist University Eotvos Lorand University
Dallas, TX 75275, USA H-1053 Budapest, Hungary
Version 2.1
login0.crc.pitt.edu
Mon Jun 14 11:35:01 EDT 2021
integer*8 version is running
********************************************************************************
* Input from ZMAT file *
********************************************************************************
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=ON
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Gonly
********************************************************************************
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
-------------------------------------------------------------------
CFOUR Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
ABCDTYPE IABCDT AOBASIS [ 2] ***
ANHARMONIC IANHAR OFF [ 0] ***
ANH_ALGORIT IANALG STANDARD [ 0] ***
ANH_DERIVAT IANDER SECOND [ 1] ***
ANH_MODE ANHMOD VIBRATION [ 0] ***
ANH_STEPSIZ ICUBST 50000 x 10-6
ANH_SYMMETR IANHSM ABELIAN [ 0] ***
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
AV_SCF IAVSCF OFF [ 0] ***
BASIS IBASIS SPECIAL [ 0] ***
BOTHVECTORS BOTHVC OFF [ 0] ***
BOX_POTENT IPIAB OFF [ 0] ***
BREIT IBREIT OFF [ 0] ***
BRUCK_CONV IBRTOL 10D- 4 ***
BRUECKNER IBRKNR OFF [ 0] ***
BUFFERSIZE IBUFFS 4096 ***
CACHE_RECS ICHREC 10 ***
CALCLEVEL ICLLVL SCF [ 0] ***
CCORBOPT ICCORB OFF [ 0] x 0.01
CC_CONV ICCCNV 10D- 7 ***
CC_EXPORDER ICCEOR 0 ***
CC_EXTRAPOL ICCEXT DIIS [ 1] ***
CC_GUESS ICCGES MP2 [ 0] ***
CC_MAXCYC ICCCYC 0 cycles
CC_PROGRAM ICCPRO VCC [ 0] ***
CHARGE ICHRGE 1 ***
CHOLESKY ICHOLE OFF [ 0] ***
CIS_CONV ICISTL 5 ***
COMM_SIZE IPSIZE *** ***
CONSTANT ICONST OLD [ 1] ***
CONTINUUM ICONTU NONE [ 0] ***
CONTRACTION ICNTYP GENERAL [ 1] ***
COORDINATES ICOORD CARTESIAN [ 1] ***
CPHF_CONVER ICPHFT 10D- 16 ***
CPHF_MAXCYC ICPHFC 64 cycles
CUBIC ICUBIC OFF [ 0] ***
CURVILINEAR ICURVY OFF [ 0] ***
DBOC IDBOC OFF [ 0] ***
DCT IDCT OFF [ 0] ***
DERIV_LEV IDRLVL FIRST [ 1] ***
DEVMEM_SIZE IDVMEM ********* MByte
DIAG_MRCC IEOMST 10D- 0 ***
DIFF_TYPE IDIFTY RELAXED [ 0] ***
DIRECT IDIRCT OFF [ 0] ***
DROPMO IDRPMO NONE
ECP IECP OFF [ 0] ***
EIGENVECTOR IVEC 1 ***
EL_ANHARM IELANH OFF [ 0] ***
EOMFOLLOW IEOMSR ENERGY [ 0] ***
EOMIP IEOMIP OFF [ 0] ***
EOMLEVEL HBARFM SAME [ 0] ***
EOM_MRCC IMRCCE NEW [ 1] ***
EOM_NONIT EOMNON OFF [ 0] ***
EOM_NSING IEOMSI 10D- 0 ***
EOM_NSTATES IMRCCD DAVIDSON [ 0] ***
EOM_NTRIP IEOMTR 10D- 0 ***
EOM_ORDER IEXORD ENERGY [ 0] ***
EOM_PROPSTA IEOMST 0 ***
ESTATE_CONV IEXTOL 10D- 5 ***
ESTATE_DIAG IEXDIG ITERATIVE [ 0] ***
ESTATE_LOCK IESLOC ON [ 1] ***
ESTATE_MAXC IEXMXC 40 ***
ESTATE_PROP IEXPRP OFF [ 0] ***
EVAL_HESS IRECAL 0 # of cyc.
EXCITATION IEXCIT 0 ***
EXCITE IEXCIT NONE [ 0] ***
EXTERN_POT IEXPOT OFF [ 0] ***
FCGRADNEW IFCGNW OFF [ 0] ***
FC_FIELD IFINFC 0 x 10-6
FD_CALTYPE IFDCAL GRADONLY [ 0] ***
FD_PROJECT IFDPRJ OFF [ 1] ***
FD_STEPSIZE IDISFD 0 10-4 bohr
FD_USEGROUP IFDGRP FULL [ 0] ***
FILE_RECSIZ IFLREC 4096 words
FINITE_PERT IFIPER 0 x 10-6
FIXGEOM IFIXGM OFF [ 0] ***
FOCK IFOCK AO [ 1] ***
FREQ_ALGORI IVIALG STANDARD [ 0] ***
FROZEN_CORE IFROCO OFF [ 0] ***
GAMMA_ABCD IGABCD DIRECT [ 1] ***
GAMMA_ABCI IGABCI STORE [ 0] ***
GENBAS_1 IGNBS1 0 ***
GENBAS_2 IGNBS2 0 ***
GENBAS_3 IGNBS3 0 ***
GENBAS_4 IGNBS4 0 ***
GEO_CONV ICONTL 5 H/bohr
GEO_MAXCYC IOPTCY 50 ***
GEO_MAXSTEP IMXSTP 300 millibohr
GEO_METHOD INR SINGLE_POINT[ 5] ***
GIAO IGIAO OFF [ 1] ***
GIMIC IGIMIC OFF [ 0] ***
GRID IGRID OFF [ 0] ***
GRID_ALGO IGALGO SERIAL [ 0] ***
GUESS IGUESS MOREAD [ 0] ***
HBAR IHBAR OFF [ 0] ***
HESS_TYPE IHESTP SCF [ 0] ***
HF2_FILE IHF2Fl USE [ 1] ***
HFSTABILITY ISTABL OFF [ 0] ***
INCORE INCORE OFF [ 0] ***
INPUT_MRCC IMRCC ON [ 1] ***
INTEGRALS INTTYP VMOL [ 1] ***
JODA_PRINT IJPRNT 0 ***
KEYWORD_OUT IDMPKW NO [ 0] ***
LINDEP_TOL ILINDP 8 ***
LINEQ_CONV IZTACN 10D- 7 cycles
LINEQ_EXPOR ILMAXD 5 ***
LINEQ_MAXCY ILMAXC 100 ***
LINEQ_TYPE ILTYPE DIIS [ 1] ***
LOCK_ORBOCC ILOCOC OFF [ 0] ***
MEMORY_SIZE IMEMSZ 125000000 words
MEM_UNIT IMEMU GB [ 3] ***
MRCC IMRCCC OFF [ 0] ***
MULTIPLICTY IMULTP 1 ***
NACOUPLING IVCOUP OFF [ 0] ***
NEGEVAL IDIE ABORT [ 0] ***
NEWNORM INEWNO OFF [ 0] ***
NON-HF INONHF OFF [ 0] ***
NTOP_TAMP ITOPT2 15 ***
NUC_MODEL INUCMO POINT [ 0] ***
OCCUPATION IOCCU ESTIMATED BY SCF
OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] ***
OPTVIB IOPTVB OFF [ 0] ***
ORBITALS IORBTP STANDARD [ 0] ***
PARALLEL IPARAL ON [ 1] ***
PARA_INT IPINTS ON [ 1] ***
PARA_PRINT IPPRIN 0 ***
PERT_ORB IPTORB STANDARD [ 0] ***
POINTS IGRDFD 0 ***
PRINT IPRNT 1 ***
PROPS IPROPS FIRST_ORDER [ 1] ***
PROP_INTEGR IINTYP INTERNAL [ 0] ***
PSI IPSI OFF [ 0] ***
QC_ALG IQCALG FLM [ 0] ***
QC_LINALG IQCLIN TRIDIAG [ 2] ***
QC_MAXCYC IQCMAX 10D-100 cycles
QC_MAXSCFCY IQCMSC 10D- 15 cycles
QC_RTRUST IQCRTR 10D- 0 x 10-3
QC_SKIPSCF IQCSKI OFF [ 0] ***
QC_START IQCSTA 10D- 1 ***
QRHFGUESS IQGUES OFF [ 0] ***
QUARTIC IQUART OFF [ 0] ***
RAMAN_INT IRAMIN OFF [ 0] ***
RAMAN_ORB IRAMRE UNRELAXED [ 0] ***
RDO IRDOFM ON [ 1] ***
REDUCE_REPR REDREP Ir [ 0] ***
REFERENCE IREFNC UHF [ 1] ***
RELATIVIST IRELAT OFF [ 0] ***
RELAX_DENS IRDENS OFF [ 0] ***
RESET_FLAGS IRESET OFF [ 0] ***
RESTART_CC ICCRES OFF [ 0] ***
ROT_EVEC ROTVEC 0 ***
SAVE_INTS ISVINT OFF [ 0] ***
SCALE_ON ISTCRT 0 ***
SCF_CONV ISCFCV 10D- 7 ***
SCF_DAMPING IDAMP 0 x 10-3
SCF_EXPORDE IRPPOR 6 ***
SCF_EXPSTAR IRPPLS 8 ***
SCF_EXTRAPO IRPP ON [ 1] ***
SCF_MAXCYC ISCFCY 30 cycles
SCF_NOSTOP ISCFST OFF [ 0] ***
SCF_PRINT ISCFPR 0 ***
SCF_PROG ISCFPR SCF [ 0] ***
SD_FIELD IFINSD 0 x 10-6
SOPERT IPERSO OFF [ 0] ***
SPHERICAL IDFGHI ON [ 1] ***
SPINORBIT ISOCAL OFF [ 0] ***
SPINROTATIO ISRCON OFF [ 0] ***
SPIN_FLIP ISPFLP OFF [ 0] ***
SPIN_ORBIT ISPORB OFF [ 0] ***
SPIN_SCAL ISCSMP OFF [ 0] ***
STEEPSCALE ISTPSC 1000 x 10-3
SUBGROUP ISUBGP DEFAULT [ 0] ***
SUBGRPAXIS ISBXYZ X [ 0] ***
SYMMETRY ISYM ON [ 0] ***
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
T3_EXTRAPOL IT3EXT OFF [ 0] ***
T4_EXTRAPOL IT4EXP OFF [ 0] ***
TAMP_SUM IEVERY 0 ***
TESTSUITE ITESTS OFF [ 0] ***
THERMOCH ITHERM OFF [ 0] ***
TOL_CHOLESK ITOLCH 10D- 4 ***
TRANGRAD IRESRM OFF [ 0] ***
TRANS_INV ITRAIN USE [ 0] ***
TREAT_PERT ITREAT SIMULTANEOUS[ 0] ***
TRIP_ALGORI ITRALG NORMAL [ 0] ***
UIJ_THRESHO IUIJTH 1 ***
UNITS IUNITS ANGSTROM [ 0] ***
UNOS IUNOS OFF [ 0] ***
UPDATE_HESS IHUPDT ON [ 1] ***
VIBPHASE ISETPH STANDARD [ 0] ***
VIBRATION IVIB NO [ 0] ***
VIB_ALGORIT IGEALG STANDARD [ 0] ***
VNATORB IVNORB OFF [ 0] ***
VTRAN IVTRAN PARTIAL [ 2] ***
XFIELD IXEFLD 0 x 10-6
XFORM_TOL IXFTOL 10D- 11 ***
YFIELD IYEFLD 0 x 10-6
ZFIELD IZEFLD 0 x 10-6
ZSCALE_EXP IZEXPS OFF [ 0] ***
-------------------------------------------------------------------
@GETXYZ-I, 1 atoms read from ZMAT.
Rotational constants (in cm-1):
Rotational constants (in MHz):
********************************************************************************
The full molecular point group is I h .
The largest Abelian subgroup of the full molecular point group is D2h .
The computational point group is D2h .
********************************************************************************
ECPDATA file not present. Using default ECPDATA.
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
There are 9 basis functions.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.15/ 0.25 seconds.
--executable xjoda finished with status 0 in 0.29 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/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) ***
WATER TEST
1 3 X Y Z 0.10E-08 0 0
9999.00 3.00
1.00000000 1 5 0 0 0 0 1
H #1 0.000000000000000 0.000000000000000 0.000000000000000
1 1
0.500000000000000 1.00000000000000
FINISH
********************************************************************************
ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED.
SPHERICAL HARMONICS ARE USED.
1 TYPES OF ATOMS
3 SYMMETRY OPERATIONS
REFLECTION IN THE YZ-PLANE
REFLECTION IN THE XZ-PLANE
REFLECTION IN THE XY-PLANE
INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED.
ATOMIC TYPE NUMBER 1 :
-----------------------
NUCLEAR CHARGE: 1
NUMBER OF SYMMETRY INDEPENDENT ATOMS: 1
HIGHEST ORBITAL TYPE: G
0 GROUPS OF CGTOS OF S TYPE
0 GROUPS OF CGTOS OF P TYPE
0 GROUPS OF CGTOS OF D TYPE
0 GROUPS OF CGTOS OF F TYPE
1 GROUPS OF CGTOS OF G TYPE
NUCLEAR COORDINATES (IN A.U.) ARE :
H #1 0.000000000000000 0.000000000000000 0.000000000000000
INTERNUCLEAR DISTANCES (A) :
FOR ATOM H #1 (COORDINATES : 0.00000 0.00000 0.00000)
GROUP MULTIPLICATION TABLE :
1 2 3 4 5 6 7 8
2 1 4 3 6 5 8 7
3 4 1 2 7 8 5 6
4 3 2 1 8 7 6 5
5 6 7 8 1 2 3 4
6 5 8 7 2 1 4 3
7 8 5 6 3 4 1 2
8 7 6 5 4 3 2 1
GAUSSIAN BASIS INFORMATION :
ATOM EXPONENT COEFFICIENTS
H #1 1 G400
+ 1 0.500000 1.0000000
H #1 1 G310
+ 2 0.500000 1.0000000
H #1 1 G301
+ 3 0.500000 1.0000000
H #1 1 G220
+ 4 0.500000 1.0000000
H #1 1 G211
+ 5 0.500000 1.0000000
H #1 1 G202
+ 6 0.500000 1.0000000
H #1 1 G130
+ 7 0.500000 1.0000000
H #1 1 G121
+ 8 0.500000 1.0000000
H #1 1 G112
+ 9 0.500000 1.0000000
H #1 1 G103
+ 10 0.500000 1.0000000
H #1 1 G040
+ 11 0.500000 1.0000000
H #1 1 G031
+ 12 0.500000 1.0000000
H #1 1 G022
+ 13 0.500000 1.0000000
H #1 1 G013
+ 14 0.500000 1.0000000
H #1 1 G004
+ 15 0.500000 1.0000000
15 9
1 2 3********* 4 5*** 6 7*** 8 9***
1
SYMMETRY TRANSFORMATION INFO
9 SYMMETRY ADAPTED BASIS FUNCTIONS
IRREDUCIBLE REPRESENTATION NUMBER 1
1 1 H #1 5G4- 6 1 3.0 4 6.0 6 -24.0 11 3.0 13 -24.0 15 8.0
2 2 H #1 5G1- 3 1 1.0 4 -6.0 11 1.0
3 3 H #1 5G1+ 4 1 -1.0 6 6.0 11 1.0 13 -6.0
IRREDUCIBLE REPRESENTATION NUMBER 4
4 1 H #1 5G3- 3 2 -1.0 7 -1.0 9 6.0
5 2 H #1 5G2+ 2 2 1.0 7 -1.0
IRREDUCIBLE REPRESENTATION NUMBER 6
6 1 H #1 5G2- 3 3 -3.0 8 -3.0 10 4.0
7 2 H #1 5G3+ 2 3 1.0 8 -3.0
IRREDUCIBLE REPRESENTATION NUMBER 7
8 1 H #1 5G0 2 5 3.0 12 -1.0
9 2 H #1 5G4+ 3 5 -3.0 12 -3.0 14 4.0
NUCLEAR REPULSION ENERGY : 0.0000000000 A.U.
@MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.00/ 0.01 SECONDS.
@TWOEL-I, 39 INTEGRALS OF SYMMETRY TYPE I I I I
@TWOEL-I, 91 INTEGRALS OF SYMMETRY TYPE I J I J
@TWOEL-I, 81 INTEGRALS OF SYMMETRY TYPE I I J J
@TWOEL-I, 72 INTEGRALS OF SYMMETRY TYPE I J K L
@TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 283.
@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.03 SECONDS.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.06 seconds.
OMP_NUM_THREADS not specified; defaulting to 1
Running with 1 threads/proc
--executable xvmol finished with status 0 in 0.08 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvmol2ja
@GETMEM-I, Allocated 953 MB of main memory.
ZMAT order <=> comp order: mapping vector
1 1
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds.
--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvprop
@GETMEM-I, Allocated 953 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 0.0000000
Field gradient 0.0000000 0.0000000 0.0000000
Potential 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.03 seconds.
--executable xvprop finished with status 0 in 0.06 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvscf
There are 9 functions in the AO basis.
There are 8 irreducible representations.
Irrep # of functions
1 3
2 0
3 0
4 2
5 0
6 2
7 2
8 0
Parameters for SCF calculation:
SCF reference function: UHF
Maximum number of iterations: 30
Full symmetry point group: I h
Computational point group: D2h
Initial density matrix: CORE
SCF convergence tolerance: 10**(- 7)
DIIS convergence acceleration: ON
Latest start for DIIS: 8
DIIS order: 6
Memory information: 53797 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, Routine entered.
@INITGES-I, Occupancies from core Hamiltonian:
Alpha population by irrep: 0 0 0 0 0 0 0 0
Beta population by irrep: 0 0 0 0 0 0 0 0
total no. of electrons in initial guess : 0.000000000000000E+000
total no. of electrons in initial guess : 0.000000000000000E+000
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
E(SCF)= 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
SCF has converged.
Density matrix saved to file den.dat
total alpha spin electron number: 0.000000000000000E+000
total beta spin electron number: 0.000000000000000E+000
E(SCF)= 0.000000000000000 0.0000000000D+00
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 (ALPHA)
MO # 1 MO # 2 MO # 3
BASIS\ORB E 2.29148 2.29148 2.29148
---------- ---------- ----------
1; H #1 0.00156 0.00000 0.01210
2; H #1 -0.07157 0.00000 0.00925
3; H #1 0.00000 0.05455 0.00000
SYMMETRY BLOCK 2 (ALPHA)
SYMMETRY BLOCK 3 (ALPHA)
SYMMETRY BLOCK 4 (ALPHA)
MO # 4 MO # 5
BASIS\ORB E 2.29148 2.29148
---------- ----------
4; H #1 0.10911 0.00000
5; H #1 0.00000 0.28868
SYMMETRY BLOCK 5 (ALPHA)
SYMMETRY BLOCK 6 (ALPHA)
MO # 6 MO # 7
BASIS\ORB E 2.29148 2.29148
---------- ----------
6; H #1 0.07506 0.01784
7; H #1 -0.04721 0.19859
SYMMETRY BLOCK 7 (ALPHA)
MO # 8 MO # 9
BASIS\ORB E 2.29148 2.29148
---------- ----------
8; H #1 0.19717 0.05283
9; H #1 -0.01997 0.07452
SYMMETRY BLOCK 8 (ALPHA)
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 ( BETA)
MO # 1 MO # 2 MO # 3
BASIS\ORB E 2.29148 2.29148 2.29148
---------- ---------- ----------
1; H #1 0.00156 0.00000 0.01210
2; H #1 -0.07157 0.00000 0.00925
3; H #1 0.00000 0.05455 0.00000
SYMMETRY BLOCK 2 ( BETA)
SYMMETRY BLOCK 3 ( BETA)
SYMMETRY BLOCK 4 ( BETA)
MO # 4 MO # 5
BASIS\ORB E 2.29148 2.29148
---------- ----------
4; H #1 0.10911 0.00000
5; H #1 0.00000 0.28868
SYMMETRY BLOCK 5 ( BETA)
SYMMETRY BLOCK 6 ( BETA)
MO # 6 MO # 7
BASIS\ORB E 2.29148 2.29148
---------- ----------
6; H #1 0.07506 0.01784
7; H #1 -0.04721 0.19859
SYMMETRY BLOCK 7 ( BETA)
MO # 8 MO # 9
BASIS\ORB E 2.29148 2.29148
---------- ----------
8; H #1 0.19717 0.05283
9; H #1 -0.01997 0.07452
SYMMETRY BLOCK 8 ( BETA)
The average multiplicity is 1.0000000
The expectation value of S**2 is 0.0000000
@PUTMOS-I, Writing converged MOs to NEWMOS.
@PUTMOS-I, Symmetry 1 Full Blocks 0 Partial Blocksize 3
@PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2
@PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2
@PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2
@PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Writing converged Fock matrix to NEWFOCK.
@PUTFOCK-I, Symmetry 1 Full Blocks 0 Partial Blocksize 3
@PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 2
@PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 2
@PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 2
@PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 0
--------------------------------------------------------------------------------
Eigenvalue 2.291484 2.291484 2.291484 2.291484 2.291484
Symmetry g g g g g
--------------------------------------------------------------------------------
1 GX4 -0.0668815 -0.0545545 0.0000000 0.0000000 0.0000000
1 GX3Y 0.0000000 0.0000000 0.0000000 -0.1091089 0.2886751
1 GX3Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GX2Y2 0.4388230 0.0000000 0.0000000 0.0000000 0.0000000
1 GX2YZ 0.0000000 0.0000000 0.6514125 0.0000000 0.0000000
1 GX2Z2 -0.0375340 0.3273268 0.0000000 0.0000000 0.0000000
1 GXY3 0.0000000 0.0000000 0.0000000 -0.1091089 -0.2886751
1 GXY2Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GXYZ2 0.0000000 0.0000000 0.0000000 0.6546537 0.0000000
1 GXZ3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GY4 -0.0668815 0.0545545 0.0000000 0.0000000 0.0000000
1 GY3Z 0.0000000 0.0000000 -0.1372587 0.0000000 0.0000000
1 GY2Z2 -0.0375340 -0.3273268 0.0000000 0.0000000 0.0000000
1 GYZ3 0.0000000 0.0000000 -0.0798788 0.0000000 0.0000000
1 GZ4 0.0125113 0.0000000 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 2.291484 2.291484 2.291484 2.291484
Symmetry g g g g
--------------------------------------------------------------------------------
1 GX4 0.0000000 0.0000000 0.0000000 0.0455465
1 GX3Y 0.0000000 0.0000000 0.0000000 0.0000000
1 GX3Z -0.2723908 0.0000000 0.1450563 0.0000000
1 GX2Y2 0.0000000 0.0000000 0.0000000 0.0170750
1 GX2YZ 0.0000000 -0.0650627 0.0000000 0.0000000
1 GX2Z2 0.0000000 0.0000000 0.0000000 -0.2903541
1 GXY3 0.0000000 0.0000000 0.0000000 0.0000000
1 GXY2Z -0.0835442 0.0000000 -0.6493010 0.0000000
1 GXYZ2 0.0000000 0.0000000 0.0000000 0.0000000
1 GXZ3 0.3002389 0.0000000 0.0713773 0.0000000
1 GY4 0.0000000 0.0000000 0.0000000 0.0455465
1 GY3Z 0.0000000 -0.2764021 0.0000000 0.0000000
1 GY2Z2 0.0000000 0.0000000 0.0000000 -0.2903541
1 GYZ3 0.0000000 0.2980897 0.0000000 0.0000000
1 GZ4 0.0000000 0.0000000 0.0000000 0.0967847
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Eigenvalue 2.291484 2.291484 2.291484 2.291484 2.291484
Symmetry g g g g g
--------------------------------------------------------------------------------
1 GX4 -0.0668815 -0.0545545 0.0000000 0.0000000 0.0000000
1 GX3Y 0.0000000 0.0000000 0.0000000 -0.1091089 0.2886751
1 GX3Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GX2Y2 0.4388230 0.0000000 0.0000000 0.0000000 0.0000000
1 GX2YZ 0.0000000 0.0000000 0.6514125 0.0000000 0.0000000
1 GX2Z2 -0.0375340 0.3273268 0.0000000 0.0000000 0.0000000
1 GXY3 0.0000000 0.0000000 0.0000000 -0.1091089 -0.2886751
1 GXY2Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GXYZ2 0.0000000 0.0000000 0.0000000 0.6546537 0.0000000
1 GXZ3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 GY4 -0.0668815 0.0545545 0.0000000 0.0000000 0.0000000
1 GY3Z 0.0000000 0.0000000 -0.1372587 0.0000000 0.0000000
1 GY2Z2 -0.0375340 -0.3273268 0.0000000 0.0000000 0.0000000
1 GYZ3 0.0000000 0.0000000 -0.0798788 0.0000000 0.0000000
1 GZ4 0.0125113 0.0000000 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 2.291484 2.291484 2.291484 2.291484
Symmetry g g g g
--------------------------------------------------------------------------------
1 GX4 0.0000000 0.0000000 0.0000000 0.0455465
1 GX3Y 0.0000000 0.0000000 0.0000000 0.0000000
1 GX3Z -0.2723908 0.0000000 0.1450563 0.0000000
1 GX2Y2 0.0000000 0.0000000 0.0000000 0.0170750
1 GX2YZ 0.0000000 -0.0650627 0.0000000 0.0000000
1 GX2Z2 0.0000000 0.0000000 0.0000000 -0.2903541
1 GXY3 0.0000000 0.0000000 0.0000000 0.0000000
1 GXY2Z -0.0835442 0.0000000 -0.6493010 0.0000000
1 GXYZ2 0.0000000 0.0000000 0.0000000 0.0000000
1 GXZ3 0.3002389 0.0000000 0.0713773 0.0000000
1 GY4 0.0000000 0.0000000 0.0000000 0.0455465
1 GY3Z 0.0000000 -0.2764021 0.0000000 0.0000000
1 GY2Z2 0.0000000 0.0000000 0.0000000 -0.2903541
1 GYZ3 0.0000000 0.2980897 0.0000000 0.0000000
1 GZ4 0.0000000 0.0000000 0.0000000 0.0967847
--------------------------------------------------------------------------------
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 2.2914840210 62.3544502501 g Ag (1)
2 2 2.2914840210 62.3544502501 g Ag (1)
3 8 2.2914840210 62.3544502501 g B2g (7)
4 4 2.2914840210 62.3544502501 g B1g (4)
5 5 2.2914840210 62.3544502501 g B1g (4)
6 6 2.2914840210 62.3544502501 g B3g (6)
7 9 2.2914840210 62.3544502501 g B2g (7)
8 7 2.2914840210 62.3544502501 g B3g (6)
9 3 2.2914840210 62.3544502501 g Ag (1)
ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 2.2914840210 62.3544502501 g Ag (1)
2 2 2.2914840210 62.3544502501 g Ag (1)
3 8 2.2914840210 62.3544502501 g B2g (7)
4 4 2.2914840210 62.3544502501 g B1g (4)
5 5 2.2914840210 62.3544502501 g B1g (4)
6 6 2.2914840210 62.3544502501 g B3g (6)
7 9 2.2914840210 62.3544502501 g B2g (7)
8 7 2.2914840210 62.3544502501 g B3g (6)
9 3 2.2914840210 62.3544502501 g Ag (1)
VSCF finished.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.04/ 0.08 seconds.
--executable xvscf finished with status 0 in 0.10 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xprops
occupation vector 0
@DRVPRP-I, Properties computed from the SCF density matrix follow.
Components of electric dipole moment
X = 0.0000000000 Y = 0.0000000000 Z = 0.0000000000
Components of second moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric quadrupole moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric octopole moment
XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 0.0000000000
XXY = 0.0000000000 XXZ = 0.0000000000 XYY = 0.0000000000
YYZ = 0.0000000000 XZZ = 0.0000000000 YZZ = 0.0000000000
XYZ = 0.0000000000
Relativistic correction to the energy
Darwin = 0.0000000000 p**4 = 0.0000000000 Total = 0.0000000000
Charge densities at atomic centers
Z-matrix Charge
center Density
1 0.0000000000
Spin densities at atomic centers
Z-matrix Spin
center Density
1 0.0000000000
Dipole-dipole contributions to HFS at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In MHz, Mass number 1
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 2
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 3
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
Electric field gradient at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In kHz, Mass number 2
CHIxx = 0.00000
CHIyy = 0.00000
CHIzz = 0.00000
CHIxy = 0.00000
CHIxz = 0.00000
CHIyz = 0.00000
Electrostatic potential at atomic centers
Z-matrix Potential
center [<1/r>]
1 0.0000000000
Mulliken population analysis of SCF density.
Alph density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Beta density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Spin density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
1 G 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.04 seconds.
--executable xprops finished with status 0 in 0.06 seconds (walltime).
The final electronic energy is 0.000000000000000 a.u.
This computation required 0.66 seconds (walltime).
Raw
gonly_sph_MOLDEN
[Molden Format]
[ATOMS] AU
H 1 1 0.0000000000 0.0000000000 0.0000000000
[Molden Format]
[GTO]
1 0
g 1 1.00
0.500000000000000 1.00000000000000
[MO]
Sym= A
Ene= 2.29148402098976
Spin= Alpha
Occup= 0.0
1 -0.0668814914
2 -0.0668814914
3 0.0125113364
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.4388229578
11 -0.0375340093
12 -0.0375340093
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Alpha
Occup= 0.0
1 -0.0545544726
2 0.0545544726
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.3273268354
12 -0.3273268354
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 -0.1372586917
8 0.0000000000
9 -0.0798788169
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.6514125256
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 -0.1091089451
5 0.0000000000
6 -0.1091089451
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.6546536707
Sym= A
Ene= 2.29148402098976
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.2886751346
5 0.0000000000
6 -0.2886751346
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 -0.2723908058
6 0.0000000000
7 0.0000000000
8 0.3002388602
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 -0.0835441632
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 -0.2764021469
8 0.0000000000
9 0.2980897010
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 -0.0650626624
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.1450563482
6 0.0000000000
7 0.0000000000
8 0.0713773218
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 -0.6493010098
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Alpha
Occup= 0.0
1 0.0455465164
2 0.0455465164
3 0.0967846888
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0170749681
11 -0.2903540664
12 -0.2903540664
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Beta
Occup= 0.0
1 -0.0668814914
2 -0.0668814914
3 0.0125113364
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.4388229578
11 -0.0375340093
12 -0.0375340093
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Beta
Occup= 0.0
1 -0.0545544726
2 0.0545544726
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.3273268354
12 -0.3273268354
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 -0.1372586917
8 0.0000000000
9 -0.0798788169
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.6514125256
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 -0.1091089451
5 0.0000000000
6 -0.1091089451
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.6546536707
Sym= A
Ene= 2.29148402098976
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.2886751346
5 0.0000000000
6 -0.2886751346
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 -0.2723908058
6 0.0000000000
7 0.0000000000
8 0.3002388602
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 -0.0835441632
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 -0.2764021469
8 0.0000000000
9 0.2980897010
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 -0.0650626624
14 0.0000000000
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.1450563482
6 0.0000000000
7 0.0000000000
8 0.0713773218
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 -0.6493010098
15 0.0000000000
Sym= A
Ene= 2.29148402098976
Spin= Beta
Occup= 0.0
1 0.0455465164
2 0.0455465164
3 0.0967846888
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0170749681
11 -0.2903540664
12 -0.2903540664
13 0.0000000000
14 0.0000000000
15 0.0000000000
Raw
gonly_sph_ZMAT
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=ON
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Gonly
Raw
honly_cart_cfour.out
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/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 Florida Universitaet Mainz
Gainesville, FL 32611, USA D-55099 Mainz, Germany
Department of Chemistry Fakultaet fuer Chemie und Biowiss.
Johns Hopkins University Karlsruher Institut fuer Technologie
Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany
Department of Chemistry Department of Physical Chemistry
Southern Methodist University Eotvos Lorand University
Dallas, TX 75275, USA H-1053 Budapest, Hungary
Version 2.1
login0.crc.pitt.edu
Mon Jun 14 11:35:22 EDT 2021
integer*8 version is running
********************************************************************************
* Input from ZMAT file *
********************************************************************************
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=OFF
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Honly
********************************************************************************
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
-------------------------------------------------------------------
CFOUR Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
ABCDTYPE IABCDT AOBASIS [ 2] ***
ANHARMONIC IANHAR OFF [ 0] ***
ANH_ALGORIT IANALG STANDARD [ 0] ***
ANH_DERIVAT IANDER SECOND [ 1] ***
ANH_MODE ANHMOD VIBRATION [ 0] ***
ANH_STEPSIZ ICUBST 50000 x 10-6
ANH_SYMMETR IANHSM ABELIAN [ 0] ***
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
AV_SCF IAVSCF OFF [ 0] ***
BASIS IBASIS SPECIAL [ 0] ***
BOTHVECTORS BOTHVC OFF [ 0] ***
BOX_POTENT IPIAB OFF [ 0] ***
BREIT IBREIT OFF [ 0] ***
BRUCK_CONV IBRTOL 10D- 4 ***
BRUECKNER IBRKNR OFF [ 0] ***
BUFFERSIZE IBUFFS 4096 ***
CACHE_RECS ICHREC 10 ***
CALCLEVEL ICLLVL SCF [ 0] ***
CCORBOPT ICCORB OFF [ 0] x 0.01
CC_CONV ICCCNV 10D- 7 ***
CC_EXPORDER ICCEOR 0 ***
CC_EXTRAPOL ICCEXT DIIS [ 1] ***
CC_GUESS ICCGES MP2 [ 0] ***
CC_MAXCYC ICCCYC 0 cycles
CC_PROGRAM ICCPRO VCC [ 0] ***
CHARGE ICHRGE 1 ***
CHOLESKY ICHOLE OFF [ 0] ***
CIS_CONV ICISTL 5 ***
COMM_SIZE IPSIZE *** ***
CONSTANT ICONST OLD [ 1] ***
CONTINUUM ICONTU NONE [ 0] ***
CONTRACTION ICNTYP GENERAL [ 1] ***
COORDINATES ICOORD CARTESIAN [ 1] ***
CPHF_CONVER ICPHFT 10D- 16 ***
CPHF_MAXCYC ICPHFC 64 cycles
CUBIC ICUBIC OFF [ 0] ***
CURVILINEAR ICURVY OFF [ 0] ***
DBOC IDBOC OFF [ 0] ***
DCT IDCT OFF [ 0] ***
DERIV_LEV IDRLVL FIRST [ 1] ***
DEVMEM_SIZE IDVMEM ********* MByte
DIAG_MRCC IEOMST 10D- 0 ***
DIFF_TYPE IDIFTY RELAXED [ 0] ***
DIRECT IDIRCT OFF [ 0] ***
DROPMO IDRPMO NONE
ECP IECP OFF [ 0] ***
EIGENVECTOR IVEC 1 ***
EL_ANHARM IELANH OFF [ 0] ***
EOMFOLLOW IEOMSR ENERGY [ 0] ***
EOMIP IEOMIP OFF [ 0] ***
EOMLEVEL HBARFM SAME [ 0] ***
EOM_MRCC IMRCCE NEW [ 1] ***
EOM_NONIT EOMNON OFF [ 0] ***
EOM_NSING IEOMSI 10D- 0 ***
EOM_NSTATES IMRCCD DAVIDSON [ 0] ***
EOM_NTRIP IEOMTR 10D- 0 ***
EOM_ORDER IEXORD ENERGY [ 0] ***
EOM_PROPSTA IEOMST 0 ***
ESTATE_CONV IEXTOL 10D- 5 ***
ESTATE_DIAG IEXDIG ITERATIVE [ 0] ***
ESTATE_LOCK IESLOC ON [ 1] ***
ESTATE_MAXC IEXMXC 40 ***
ESTATE_PROP IEXPRP OFF [ 0] ***
EVAL_HESS IRECAL 0 # of cyc.
EXCITATION IEXCIT 0 ***
EXCITE IEXCIT NONE [ 0] ***
EXTERN_POT IEXPOT OFF [ 0] ***
FCGRADNEW IFCGNW OFF [ 0] ***
FC_FIELD IFINFC 0 x 10-6
FD_CALTYPE IFDCAL GRADONLY [ 0] ***
FD_PROJECT IFDPRJ OFF [ 1] ***
FD_STEPSIZE IDISFD 0 10-4 bohr
FD_USEGROUP IFDGRP FULL [ 0] ***
FILE_RECSIZ IFLREC 4096 words
FINITE_PERT IFIPER 0 x 10-6
FIXGEOM IFIXGM OFF [ 0] ***
FOCK IFOCK AO [ 1] ***
FREQ_ALGORI IVIALG STANDARD [ 0] ***
FROZEN_CORE IFROCO OFF [ 0] ***
GAMMA_ABCD IGABCD DIRECT [ 1] ***
GAMMA_ABCI IGABCI STORE [ 0] ***
GENBAS_1 IGNBS1 0 ***
GENBAS_2 IGNBS2 0 ***
GENBAS_3 IGNBS3 0 ***
GENBAS_4 IGNBS4 0 ***
GEO_CONV ICONTL 5 H/bohr
GEO_MAXCYC IOPTCY 50 ***
GEO_MAXSTEP IMXSTP 300 millibohr
GEO_METHOD INR SINGLE_POINT[ 5] ***
GIAO IGIAO OFF [ 1] ***
GIMIC IGIMIC OFF [ 0] ***
GRID IGRID OFF [ 0] ***
GRID_ALGO IGALGO SERIAL [ 0] ***
GUESS IGUESS MOREAD [ 0] ***
HBAR IHBAR OFF [ 0] ***
HESS_TYPE IHESTP SCF [ 0] ***
HF2_FILE IHF2Fl USE [ 1] ***
HFSTABILITY ISTABL OFF [ 0] ***
INCORE INCORE OFF [ 0] ***
INPUT_MRCC IMRCC ON [ 1] ***
INTEGRALS INTTYP VMOL [ 1] ***
JODA_PRINT IJPRNT 0 ***
KEYWORD_OUT IDMPKW NO [ 0] ***
LINDEP_TOL ILINDP 8 ***
LINEQ_CONV IZTACN 10D- 7 cycles
LINEQ_EXPOR ILMAXD 5 ***
LINEQ_MAXCY ILMAXC 100 ***
LINEQ_TYPE ILTYPE DIIS [ 1] ***
LOCK_ORBOCC ILOCOC OFF [ 0] ***
MEMORY_SIZE IMEMSZ 125000000 words
MEM_UNIT IMEMU GB [ 3] ***
MRCC IMRCCC OFF [ 0] ***
MULTIPLICTY IMULTP 1 ***
NACOUPLING IVCOUP OFF [ 0] ***
NEGEVAL IDIE ABORT [ 0] ***
NEWNORM INEWNO OFF [ 0] ***
NON-HF INONHF OFF [ 0] ***
NTOP_TAMP ITOPT2 15 ***
NUC_MODEL INUCMO POINT [ 0] ***
OCCUPATION IOCCU ESTIMATED BY SCF
OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] ***
OPTVIB IOPTVB OFF [ 0] ***
ORBITALS IORBTP STANDARD [ 0] ***
PARALLEL IPARAL ON [ 1] ***
PARA_INT IPINTS ON [ 1] ***
PARA_PRINT IPPRIN 0 ***
PERT_ORB IPTORB STANDARD [ 0] ***
POINTS IGRDFD 0 ***
PRINT IPRNT 1 ***
PROPS IPROPS FIRST_ORDER [ 1] ***
PROP_INTEGR IINTYP INTERNAL [ 0] ***
PSI IPSI OFF [ 0] ***
QC_ALG IQCALG FLM [ 0] ***
QC_LINALG IQCLIN TRIDIAG [ 2] ***
QC_MAXCYC IQCMAX 10D-100 cycles
QC_MAXSCFCY IQCMSC 10D- 15 cycles
QC_RTRUST IQCRTR 10D- 0 x 10-3
QC_SKIPSCF IQCSKI OFF [ 0] ***
QC_START IQCSTA 10D- 1 ***
QRHFGUESS IQGUES OFF [ 0] ***
QUARTIC IQUART OFF [ 0] ***
RAMAN_INT IRAMIN OFF [ 0] ***
RAMAN_ORB IRAMRE UNRELAXED [ 0] ***
RDO IRDOFM ON [ 1] ***
REDUCE_REPR REDREP Ir [ 0] ***
REFERENCE IREFNC UHF [ 1] ***
RELATIVIST IRELAT OFF [ 0] ***
RELAX_DENS IRDENS OFF [ 0] ***
RESET_FLAGS IRESET OFF [ 0] ***
RESTART_CC ICCRES OFF [ 0] ***
ROT_EVEC ROTVEC 0 ***
SAVE_INTS ISVINT OFF [ 0] ***
SCALE_ON ISTCRT 0 ***
SCF_CONV ISCFCV 10D- 7 ***
SCF_DAMPING IDAMP 0 x 10-3
SCF_EXPORDE IRPPOR 6 ***
SCF_EXPSTAR IRPPLS 8 ***
SCF_EXTRAPO IRPP ON [ 1] ***
SCF_MAXCYC ISCFCY 30 cycles
SCF_NOSTOP ISCFST OFF [ 0] ***
SCF_PRINT ISCFPR 0 ***
SCF_PROG ISCFPR SCF [ 0] ***
SD_FIELD IFINSD 0 x 10-6
SOPERT IPERSO OFF [ 0] ***
SPHERICAL IDFGHI OFF [ 0] ***
SPINORBIT ISOCAL OFF [ 0] ***
SPINROTATIO ISRCON OFF [ 0] ***
SPIN_FLIP ISPFLP OFF [ 0] ***
SPIN_ORBIT ISPORB OFF [ 0] ***
SPIN_SCAL ISCSMP OFF [ 0] ***
STEEPSCALE ISTPSC 1000 x 10-3
SUBGROUP ISUBGP DEFAULT [ 0] ***
SUBGRPAXIS ISBXYZ X [ 0] ***
SYMMETRY ISYM ON [ 0] ***
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
T3_EXTRAPOL IT3EXT OFF [ 0] ***
T4_EXTRAPOL IT4EXP OFF [ 0] ***
TAMP_SUM IEVERY 0 ***
TESTSUITE ITESTS OFF [ 0] ***
THERMOCH ITHERM OFF [ 0] ***
TOL_CHOLESK ITOLCH 10D- 4 ***
TRANGRAD IRESRM OFF [ 0] ***
TRANS_INV ITRAIN USE [ 0] ***
TREAT_PERT ITREAT SIMULTANEOUS[ 0] ***
TRIP_ALGORI ITRALG NORMAL [ 0] ***
UIJ_THRESHO IUIJTH 1 ***
UNITS IUNITS ANGSTROM [ 0] ***
UNOS IUNOS OFF [ 0] ***
UPDATE_HESS IHUPDT ON [ 1] ***
VIBPHASE ISETPH STANDARD [ 0] ***
VIBRATION IVIB NO [ 0] ***
VIB_ALGORIT IGEALG STANDARD [ 0] ***
VNATORB IVNORB OFF [ 0] ***
VTRAN IVTRAN PARTIAL [ 2] ***
XFIELD IXEFLD 0 x 10-6
XFORM_TOL IXFTOL 10D- 11 ***
YFIELD IYEFLD 0 x 10-6
ZFIELD IZEFLD 0 x 10-6
ZSCALE_EXP IZEXPS OFF [ 0] ***
-------------------------------------------------------------------
@GETXYZ-I, 1 atoms read from ZMAT.
Rotational constants (in cm-1):
Rotational constants (in MHz):
********************************************************************************
The full molecular point group is I h .
The largest Abelian subgroup of the full molecular point group is D2h .
The computational point group is D2h .
********************************************************************************
ECPDATA file not present. Using default ECPDATA.
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
There are 21 basis functions.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.14/ 0.25 seconds.
--executable xjoda finished with status 0 in 0.29 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvmol
SERIAL VERSION OF MOLECULE STARTED
********************************************************************************
INPUT FROM MOL FILE
********************************************************************************
INTGRL 1 0 1 0 0 0 0 0 1
*** CFOUR Program System (Release V0.1) ***
WATER TEST
1 3 X Y Z 0.10E-08 0 0
9999.00 3.00
1.00000000 1 6 0 0 0 0 0 1
H #1 0.000000000000000 0.000000000000000 0.000000000000000
1 1
0.500000000000000 1.00000000000000
FINISH
********************************************************************************
ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED.
CARTESIAN GAUSSIANS ARE USED.
1 TYPES OF ATOMS
3 SYMMETRY OPERATIONS
REFLECTION IN THE YZ-PLANE
REFLECTION IN THE XZ-PLANE
REFLECTION IN THE XY-PLANE
INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED.
ATOMIC TYPE NUMBER 1 :
-----------------------
NUCLEAR CHARGE: 1
NUMBER OF SYMMETRY INDEPENDENT ATOMS: 1
HIGHEST ORBITAL TYPE: H
0 GROUPS OF CGTOS OF S TYPE
0 GROUPS OF CGTOS OF P TYPE
0 GROUPS OF CGTOS OF D TYPE
0 GROUPS OF CGTOS OF F TYPE
0 GROUPS OF CGTOS OF G TYPE
1 GROUPS OF CGTOS OF H TYPE
NUCLEAR COORDINATES (IN A.U.) ARE :
H #1 0.000000000000000 0.000000000000000 0.000000000000000
INTERNUCLEAR DISTANCES (A) :
FOR ATOM H #1 (COORDINATES : 0.00000 0.00000 0.00000)
GROUP MULTIPLICATION TABLE :
1 2 3 4 5 6 7 8
2 1 4 3 6 5 8 7
3 4 1 2 7 8 5 6
4 3 2 1 8 7 6 5
5 6 7 8 1 2 3 4
6 5 8 7 2 1 4 3
7 8 5 6 3 4 1 2
8 7 6 5 4 3 2 1
GAUSSIAN BASIS INFORMATION :
ATOM EXPONENT COEFFICIENTS
H #1 1 H500
+ 1 0.500000 1.0000000
H #1 1 H410
+ 2 0.500000 1.0000000
H #1 1 H401
+ 3 0.500000 1.0000000
H #1 1 H320
+ 4 0.500000 1.0000000
H #1 1 H311
+ 5 0.500000 1.0000000
H #1 1 H302
+ 6 0.500000 1.0000000
H #1 1 H230
+ 7 0.500000 1.0000000
H #1 1 H221
+ 8 0.500000 1.0000000
H #1 1 H212
+ 9 0.500000 1.0000000
H #1 1 H203
+ 10 0.500000 1.0000000
H #1 1 H140
+ 11 0.500000 1.0000000
H #1 1 H131
+ 12 0.500000 1.0000000
H #1 1 H122
+ 13 0.500000 1.0000000
H #1 1 H113
+ 14 0.500000 1.0000000
H #1 1 H104
+ 15 0.500000 1.0000000
H #1 1 H050
+ 16 0.500000 1.0000000
H #1 1 H041
+ 17 0.500000 1.0000000
H #1 1 H032
+ 18 0.500000 1.0000000
H #1 1 H023
+ 19 0.500000 1.0000000
H #1 1 H014
+ 20 0.500000 1.0000000
H #1 1 H005
+ 21 0.500000 1.0000000
21 21
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21
1
SYMMETRY TRANSFORMATION INFO
21 SYMMETRY ADAPTED BASIS FUNCTIONS
IRREDUCIBLE REPRESENTATION NUMBER 2
1 1 H #1 1 1 1.0
2 2 H #1 1 4 1.0
3 3 H #1 1 6 1.0
4 4 H #1 1 11 1.0
5 5 H #1 1 13 1.0
6 6 H #1 1 15 1.0
IRREDUCIBLE REPRESENTATION NUMBER 3
7 1 H #1 1 2 1.0
8 2 H #1 1 7 1.0
9 3 H #1 1 9 1.0
10 4 H #1 1 16 1.0
11 5 H #1 1 18 1.0
12 6 H #1 1 20 1.0
IRREDUCIBLE REPRESENTATION NUMBER 5
13 1 H #1 1 3 1.0
14 2 H #1 1 8 1.0
15 3 H #1 1 10 1.0
16 4 H #1 1 17 1.0
17 5 H #1 1 19 1.0
18 6 H #1 1 21 1.0
IRREDUCIBLE REPRESENTATION NUMBER 8
19 1 H #1 1 5 1.0
20 2 H #1 1 12 1.0
21 3 H #1 1 14 1.0
NUCLEAR REPULSION ENERGY : 0.0000000000 A.U.
@MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.00/ 0.01 SECONDS.
@TWOEL-I, 714 INTEGRALS OF SYMMETRY TYPE I I I I
@TWOEL-I, 2511 INTEGRALS OF SYMMETRY TYPE I J I J
@TWOEL-I, 1701 INTEGRALS OF SYMMETRY TYPE I I J J
@TWOEL-I, 1944 INTEGRALS OF SYMMETRY TYPE I J K L
@TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 6870.
@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.01/ 0.03 SECONDS.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.06 seconds.
OMP_NUM_THREADS not specified; defaulting to 1
Running with 1 threads/proc
--executable xvmol finished with status 0 in 0.08 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvmol2ja
@GETMEM-I, Allocated 953 MB of main memory.
ZMAT order <=> comp order: mapping vector
1 1
@CHECKOUT-I, Total execution time (CPU/WALL): 0.00/ 0.01 seconds.
--executable xvmol2ja finished with status 0 in 0.03 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvprop
@GETMEM-I, Allocated 953 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 0.0000000
Field gradient 0.0000000 0.0000000 0.0000000
Potential 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.03 seconds.
--executable xvprop finished with status 0 in 0.06 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvscf
There are 21 functions in the AO basis.
There are 8 irreducible representations.
Irrep # of functions
1 0
2 6
3 6
4 0
5 6
6 0
7 0
8 3
Parameters for SCF calculation:
SCF reference function: UHF
Maximum number of iterations: 30
Full symmetry point group: I h
Computational point group: D2h
Initial density matrix: CORE
SCF convergence tolerance: 10**(- 7)
DIIS convergence acceleration: ON
Latest start for DIIS: 8
DIIS order: 6
Memory information: 57580 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, Routine entered.
@INITGES-I, Occupancies from core Hamiltonian:
Alpha population by irrep: 0 0 0 0 0 0 0 0
Beta population by irrep: 0 0 0 0 0 0 0 0
total no. of electrons in initial guess : 0.000000000000000E+000
total no. of electrons in initial guess : 0.000000000000000E+000
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
E(SCF)= 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
SCF has converged.
Density matrix saved to file den.dat
total alpha spin electron number: 0.000000000000000E+000
total beta spin electron number: 0.000000000000000E+000
E(SCF)= 0.000000000000000 0.0000000000D+00
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 (ALPHA)
SYMMETRY BLOCK 2 (ALPHA)
MO # 1 MO # 2 MO # 3 MO # 4
BASIS/ORB E 0.28771 1.19680 1.19680 2.83317
---------- ---------- ---------- ----------
1; H #1 0.01699 0.01151 0.02326 0.01111
2; H #1 0.03398 -0.05079 0.01066 0.09960
3; H #1 0.03398 0.03928 -0.03392 -0.21074
4; H #1 0.01699 -0.06230 -0.01260 -0.06601
5; H #1 0.03398 -0.03453 -0.06977 0.09726
6; H #1 0.01699 0.02777 -0.05717 0.08916
MO # 5 MO # 6
BASIS\ORB E 2.83317 2.83317
---------- ----------
1; H #1 0.03055 0.00125
2; H #1 -0.21003 0.01422
3; H #1 -0.09544 -0.02667
4; H #1 0.08637 0.06368
5; H #1 0.11184 -0.42475
6; H #1 0.02908 0.08413
SYMMETRY BLOCK 3 (ALPHA)
MO # 7 MO # 8 MO # 9 MO # 10
BASIS/ORB E 0.28771 1.19680 1.19680 2.83317
---------- ---------- ---------- ----------
7; H #1 0.01699 0.06188 0.01455 0.01373
8; H #1 0.03398 0.04171 0.03088 0.11084
9; H #1 0.03398 0.06050 -0.04900 -0.41490
10; H #1 0.01699 -0.02017 0.01633 -0.00935
11; H #1 0.03398 -0.02154 -0.04722 -0.01735
12; H #1 0.01699 -0.00138 -0.06355 0.07782
MO # 11 MO # 12
BASIS\ORB E 2.83317 2.83317
---------- ----------
7; H #1 0.12147 0.03048
8; H #1 -0.18835 -0.08043
9; H #1 -0.16378 0.05843
10; H #1 0.00999 0.02951
11; H #1 0.08850 -0.21471
12; H #1 -0.01695 0.09762
SYMMETRY BLOCK 4 (ALPHA)
SYMMETRY BLOCK 5 (ALPHA)
MO # 13 MO # 14 MO # 15 MO # 16
BASIS/ORB E 0.28771 1.19680 1.19680 2.83317
---------- ---------- ---------- ----------
13; H #1 0.01699 0.05025 0.03892 0.02332
14; H #1 0.03398 0.00000 0.07785 0.28083
15; H #1 0.03398 0.05025 0.01297 -0.14025
16; H #1 0.01699 -0.05025 0.03892 0.03259
17; H #1 0.03398 -0.05025 0.01297 -0.15880
18; H #1 0.01699 0.00000 -0.02595 0.02991
MO # 17 MO # 18
BASIS\ORB E 2.83317 2.83317
---------- ----------
13; H #1 0.08811 0.08698
14; H #1 0.00237 -0.35144
15; H #1 -0.17702 -0.05681
16; H #1 -0.07818 0.09327
17; H #1 0.15556 -0.06939
18; H #1 0.00215 0.01262
SYMMETRY BLOCK 6 (ALPHA)
SYMMETRY BLOCK 7 (ALPHA)
SYMMETRY BLOCK 8 (ALPHA)
MO # 19 MO # 20 MO # 21
BASIS\ORB E 1.19680 2.83317 2.83317
---------- ---------- ----------
19; H #1 0.10050 0.09296 0.32011
20; H #1 0.10050 -0.32370 -0.07955
21; H #1 0.10050 0.23074 -0.24056
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 ( BETA)
SYMMETRY BLOCK 2 ( BETA)
MO # 1 MO # 2 MO # 3 MO # 4
BASIS/ORB E 0.28771 1.19680 1.19680 2.83317
---------- ---------- ---------- ----------
1; H #1 0.01699 0.01151 0.02326 0.01111
2; H #1 0.03398 -0.05079 0.01066 0.09960
3; H #1 0.03398 0.03928 -0.03392 -0.21074
4; H #1 0.01699 -0.06230 -0.01260 -0.06601
5; H #1 0.03398 -0.03453 -0.06977 0.09726
6; H #1 0.01699 0.02777 -0.05717 0.08916
MO # 5 MO # 6
BASIS\ORB E 2.83317 2.83317
---------- ----------
1; H #1 0.03055 0.00125
2; H #1 -0.21003 0.01422
3; H #1 -0.09544 -0.02667
4; H #1 0.08637 0.06368
5; H #1 0.11184 -0.42475
6; H #1 0.02908 0.08413
SYMMETRY BLOCK 3 ( BETA)
MO # 7 MO # 8 MO # 9 MO # 10
BASIS/ORB E 0.28771 1.19680 1.19680 2.83317
---------- ---------- ---------- ----------
7; H #1 0.01699 0.06188 0.01455 0.01373
8; H #1 0.03398 0.04171 0.03088 0.11084
9; H #1 0.03398 0.06050 -0.04900 -0.41490
10; H #1 0.01699 -0.02017 0.01633 -0.00935
11; H #1 0.03398 -0.02154 -0.04722 -0.01735
12; H #1 0.01699 -0.00138 -0.06355 0.07782
MO # 11 MO # 12
BASIS\ORB E 2.83317 2.83317
---------- ----------
7; H #1 0.12147 0.03048
8; H #1 -0.18835 -0.08043
9; H #1 -0.16378 0.05843
10; H #1 0.00999 0.02951
11; H #1 0.08850 -0.21471
12; H #1 -0.01695 0.09762
SYMMETRY BLOCK 4 ( BETA)
SYMMETRY BLOCK 5 ( BETA)
MO # 13 MO # 14 MO # 15 MO # 16
BASIS/ORB E 0.28771 1.19680 1.19680 2.83317
---------- ---------- ---------- ----------
13; H #1 0.01699 0.05025 0.03892 0.02332
14; H #1 0.03398 0.00000 0.07785 0.28083
15; H #1 0.03398 0.05025 0.01297 -0.14025
16; H #1 0.01699 -0.05025 0.03892 0.03259
17; H #1 0.03398 -0.05025 0.01297 -0.15880
18; H #1 0.01699 0.00000 -0.02595 0.02991
MO # 17 MO # 18
BASIS\ORB E 2.83317 2.83317
---------- ----------
13; H #1 0.08811 0.08698
14; H #1 0.00237 -0.35144
15; H #1 -0.17702 -0.05681
16; H #1 -0.07818 0.09327
17; H #1 0.15556 -0.06939
18; H #1 0.00215 0.01262
SYMMETRY BLOCK 6 ( BETA)
SYMMETRY BLOCK 7 ( BETA)
SYMMETRY BLOCK 8 ( BETA)
MO # 19 MO # 20 MO # 21
BASIS\ORB E 1.19680 2.83317 2.83317
---------- ---------- ----------
19; H #1 0.10050 0.09296 0.32011
20; H #1 0.10050 -0.32370 -0.07955
21; H #1 0.10050 0.23074 -0.24056
The average multiplicity is 1.0000000
The expectation value of S**2 is 0.0000000
@PUTMOS-I, Writing converged MOs to NEWMOS.
@PUTMOS-I, Symmetry 1 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2
@PUTMOS-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2
@PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 5 Full Blocks 1 Partial Blocksize 2
@PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3
@PUTFOCK-I, Writing converged Fock matrix to NEWFOCK.
@PUTFOCK-I, Symmetry 1 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 2 Full Blocks 1 Partial Blocksize 2
@PUTFOCK-I, Symmetry 3 Full Blocks 1 Partial Blocksize 2
@PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 5 Full Blocks 1 Partial Blocksize 2
@PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 3
--------------------------------------------------------------------------------
Eigenvalue 0.287713 0.287713 0.287713 1.196804 1.196804
Symmetry u u u
--------------------------------------------------------------------------------
1 HX5 0.0000000 0.0169882 0.0000000 0.0000000 0.0000000
1 HX4Y 0.0000000 0.0000000 0.0169882 0.0000000 0.0618760
1 HX4Z 0.0169882 0.0000000 0.0000000 0.0000000 0.0000000
1 HX3Y2 0.0000000 0.0339765 0.0000000 0.0000000 0.0000000
1 HX3YZ 0.0000000 0.0000000 0.0000000 0.1005038 0.0000000
1 HX3Z2 0.0000000 0.0339765 0.0000000 0.0000000 0.0000000
1 HX2Y3 0.0000000 0.0000000 0.0339765 0.0000000 0.0417104
1 HX2Y2Z 0.0339765 0.0000000 0.0000000 0.0000000 0.0000000
1 HX2YZ2 0.0000000 0.0000000 0.0339765 0.0000000 0.0604969
1 HX2Z3 0.0339765 0.0000000 0.0000000 0.0000000 0.0000000
1 HXY4 0.0000000 0.0169882 0.0000000 0.0000000 0.0000000
1 HXY3Z 0.0000000 0.0000000 0.0000000 0.1005038 0.0000000
1 HXY2Z2 0.0000000 0.0339765 0.0000000 0.0000000 0.0000000
1 HXYZ3 0.0000000 0.0000000 0.0000000 0.1005038 0.0000000
1 HXZ4 0.0000000 0.0169882 0.0000000 0.0000000 0.0000000
1 HY5 0.0000000 0.0000000 0.0169882 0.0000000 -0.0201656
1 HY4Z 0.0169882 0.0000000 0.0000000 0.0000000 0.0000000
1 HY3Z2 0.0000000 0.0000000 0.0339765 0.0000000 -0.0215447
1 HY2Z3 0.0339765 0.0000000 0.0000000 0.0000000 0.0000000
1 HYZ4 0.0000000 0.0000000 0.0169882 0.0000000 -0.0013791
1 HZ5 0.0169882 0.0000000 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 1.196804 1.196804 1.196804 1.196804 1.196804
Symmetry
--------------------------------------------------------------------------------
1 HX5 0.0000000 0.0115095 0.0000000 0.0000000 0.0232579
1 HX4Y 0.0000000 0.0000000 0.0000000 0.0145520 0.0000000
1 HX4Z 0.0502519 0.0000000 0.0389249 0.0000000 0.0000000
1 HX3Y2 0.0000000 -0.0507936 0.0000000 0.0000000 0.0106591
1 HX3YZ 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HX3Z2 0.0000000 0.0392841 0.0000000 0.0000000 -0.0339170
1 HX2Y3 0.0000000 0.0000000 0.0000000 0.0308844 0.0000000
1 HX2Y2Z 0.0000000 0.0000000 0.0778499 0.0000000 0.0000000
1 HX2YZ2 0.0000000 0.0000000 0.0000000 -0.0489972 0.0000000
1 HX2Z3 0.0502519 0.0000000 0.0129750 0.0000000 0.0000000
1 HXY4 0.0000000 -0.0623031 0.0000000 0.0000000 -0.0125988
1 HXY3Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXY2Z2 0.0000000 -0.0345285 0.0000000 0.0000000 -0.0697738
1 HXYZ3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXZ4 0.0000000 0.0277746 0.0000000 0.0000000 -0.0571750
1 HY5 0.0000000 0.0000000 0.0000000 0.0163324 0.0000000
1 HY4Z -0.0502519 0.0000000 0.0389249 0.0000000 0.0000000
1 HY3Z2 0.0000000 0.0000000 0.0000000 -0.0472168 0.0000000
1 HY2Z3 -0.0502519 0.0000000 0.0129750 0.0000000 0.0000000
1 HYZ4 0.0000000 0.0000000 0.0000000 -0.0635492 0.0000000
1 HZ5 0.0000000 0.0000000 -0.0259500 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 2.833167 2.833167 2.833167 2.833167 2.833167
Symmetry
--------------------------------------------------------------------------------
1 HX5 0.0000000 0.0000000 0.0111145 0.0000000 0.0305470
1 HX4Y 0.0000000 0.0137283 0.0000000 0.1214724 0.0000000
1 HX4Z 0.0233208 0.0000000 0.0000000 0.0000000 0.0000000
1 HX3Y2 0.0000000 0.0000000 0.0995963 0.0000000 -0.2100268
1 HX3YZ 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HX3Z2 0.0000000 0.0000000 -0.2107417 0.0000000 -0.0954427
1 HX2Y3 0.0000000 0.1108444 0.0000000 -0.1883525 0.0000000
1 HX2Y2Z 0.2808329 0.0000000 0.0000000 0.0000000 0.0000000
1 HX2YZ2 0.0000000 -0.4149029 0.0000000 -0.1637771 0.0000000
1 HX2Z3 -0.1402525 0.0000000 0.0000000 0.0000000 0.0000000
1 HXY4 0.0000000 0.0000000 -0.0660078 0.0000000 0.0863736
1 HXY3Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXY2Z2 0.0000000 0.0000000 0.0972579 0.0000000 0.1118390
1 HXYZ3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXZ4 0.0000000 0.0000000 0.0891612 0.0000000 0.0290815
1 HY5 0.0000000 -0.0093496 0.0000000 0.0099850 0.0000000
1 HY4Z 0.0325949 0.0000000 0.0000000 0.0000000 0.0000000
1 HY3Z2 0.0000000 -0.0173482 0.0000000 0.0885021 0.0000000
1 HY2Z3 -0.1588008 0.0000000 0.0000000 0.0000000 0.0000000
1 HYZ4 0.0000000 0.0778246 0.0000000 -0.0169549 0.0000000
1 HZ5 0.0299053 0.0000000 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 2.833167 2.833167 2.833167 2.833167 2.833167
Symmetry
--------------------------------------------------------------------------------
1 HX5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HX4Y 0.0000000 0.0304794 0.0000000 0.0000000 0.0000000
1 HX4Z 0.0000000 0.0000000 0.0000000 0.0881138 0.0869776
1 HX3Y2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HX3YZ 0.0929578 0.0000000 0.3201093 0.0000000 0.0000000
1 HX3Z2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HX2Y3 0.0000000 -0.0804342 0.0000000 0.0000000 0.0000000
1 HX2Y2Z 0.0000000 0.0000000 0.0000000 0.0023655 -0.3514374
1 HX2YZ2 0.0000000 0.0584259 0.0000000 0.0000000 0.0000000
1 HX2Z3 0.0000000 0.0000000 0.0000000 -0.1770162 -0.0568095
1 HXY4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXY3Z -0.3237017 0.0000000 -0.0795509 0.0000000 0.0000000
1 HXY2Z2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXYZ3 0.2307439 0.0000000 -0.2405584 0.0000000 0.0000000
1 HXZ4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HY5 0.0000000 0.0295141 0.0000000 0.0000000 0.0000000
1 HY4Z 0.0000000 0.0000000 0.0000000 -0.0781756 0.0932693
1 HY3Z2 0.0000000 -0.2147073 0.0000000 0.0000000 0.0000000
1 HY2Z3 0.0000000 0.0000000 0.0000000 0.1555627 -0.0693928
1 HYZ4 0.0000000 0.0976160 0.0000000 0.0000000 0.0000000
1 HZ5 0.0000000 0.0000000 0.0000000 0.0021453 0.0126202
--------------------------------------------------------------------------------
Eigenvalue 2.833167
Symmetry
--------------------------------------------------------------------------------
1 HX5 0.0012456
1 HX4Y 0.0000000
1 HX4Z 0.0000000
1 HX3Y2 0.0142168
1 HX3YZ 0.0000000
1 HX3Z2 -0.0266726
1 HX2Y3 0.0000000
1 HX2Y2Z 0.0000000
1 HX2YZ2 0.0000000
1 HX2Z3 0.0000000
1 HXY4 0.0636835
1 HXY3Z 0.0000000
1 HXY2Z2 -0.4247516
1 HXYZ3 0.0000000
1 HXZ4 0.0841282
1 HY5 0.0000000
1 HY4Z 0.0000000
1 HY3Z2 0.0000000
1 HY2Z3 0.0000000
1 HYZ4 0.0000000
1 HZ5 0.0000000
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Eigenvalue 0.287713 0.287713 0.287713 1.196804 1.196804
Symmetry u u u
--------------------------------------------------------------------------------
1 HX5 0.0000000 0.0169882 0.0000000 0.0000000 0.0000000
1 HX4Y 0.0000000 0.0000000 0.0169882 0.0000000 0.0618760
1 HX4Z 0.0169882 0.0000000 0.0000000 0.0000000 0.0000000
1 HX3Y2 0.0000000 0.0339765 0.0000000 0.0000000 0.0000000
1 HX3YZ 0.0000000 0.0000000 0.0000000 0.1005038 0.0000000
1 HX3Z2 0.0000000 0.0339765 0.0000000 0.0000000 0.0000000
1 HX2Y3 0.0000000 0.0000000 0.0339765 0.0000000 0.0417104
1 HX2Y2Z 0.0339765 0.0000000 0.0000000 0.0000000 0.0000000
1 HX2YZ2 0.0000000 0.0000000 0.0339765 0.0000000 0.0604969
1 HX2Z3 0.0339765 0.0000000 0.0000000 0.0000000 0.0000000
1 HXY4 0.0000000 0.0169882 0.0000000 0.0000000 0.0000000
1 HXY3Z 0.0000000 0.0000000 0.0000000 0.1005038 0.0000000
1 HXY2Z2 0.0000000 0.0339765 0.0000000 0.0000000 0.0000000
1 HXYZ3 0.0000000 0.0000000 0.0000000 0.1005038 0.0000000
1 HXZ4 0.0000000 0.0169882 0.0000000 0.0000000 0.0000000
1 HY5 0.0000000 0.0000000 0.0169882 0.0000000 -0.0201656
1 HY4Z 0.0169882 0.0000000 0.0000000 0.0000000 0.0000000
1 HY3Z2 0.0000000 0.0000000 0.0339765 0.0000000 -0.0215447
1 HY2Z3 0.0339765 0.0000000 0.0000000 0.0000000 0.0000000
1 HYZ4 0.0000000 0.0000000 0.0169882 0.0000000 -0.0013791
1 HZ5 0.0169882 0.0000000 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 1.196804 1.196804 1.196804 1.196804 1.196804
Symmetry
--------------------------------------------------------------------------------
1 HX5 0.0000000 0.0115095 0.0000000 0.0000000 0.0232579
1 HX4Y 0.0000000 0.0000000 0.0000000 0.0145520 0.0000000
1 HX4Z 0.0502519 0.0000000 0.0389249 0.0000000 0.0000000
1 HX3Y2 0.0000000 -0.0507936 0.0000000 0.0000000 0.0106591
1 HX3YZ 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HX3Z2 0.0000000 0.0392841 0.0000000 0.0000000 -0.0339170
1 HX2Y3 0.0000000 0.0000000 0.0000000 0.0308844 0.0000000
1 HX2Y2Z 0.0000000 0.0000000 0.0778499 0.0000000 0.0000000
1 HX2YZ2 0.0000000 0.0000000 0.0000000 -0.0489972 0.0000000
1 HX2Z3 0.0502519 0.0000000 0.0129750 0.0000000 0.0000000
1 HXY4 0.0000000 -0.0623031 0.0000000 0.0000000 -0.0125988
1 HXY3Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXY2Z2 0.0000000 -0.0345285 0.0000000 0.0000000 -0.0697738
1 HXYZ3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXZ4 0.0000000 0.0277746 0.0000000 0.0000000 -0.0571750
1 HY5 0.0000000 0.0000000 0.0000000 0.0163324 0.0000000
1 HY4Z -0.0502519 0.0000000 0.0389249 0.0000000 0.0000000
1 HY3Z2 0.0000000 0.0000000 0.0000000 -0.0472168 0.0000000
1 HY2Z3 -0.0502519 0.0000000 0.0129750 0.0000000 0.0000000
1 HYZ4 0.0000000 0.0000000 0.0000000 -0.0635492 0.0000000
1 HZ5 0.0000000 0.0000000 -0.0259500 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 2.833167 2.833167 2.833167 2.833167 2.833167
Symmetry
--------------------------------------------------------------------------------
1 HX5 0.0000000 0.0000000 0.0111145 0.0000000 0.0305470
1 HX4Y 0.0000000 0.0137283 0.0000000 0.1214724 0.0000000
1 HX4Z 0.0233208 0.0000000 0.0000000 0.0000000 0.0000000
1 HX3Y2 0.0000000 0.0000000 0.0995963 0.0000000 -0.2100268
1 HX3YZ 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HX3Z2 0.0000000 0.0000000 -0.2107417 0.0000000 -0.0954427
1 HX2Y3 0.0000000 0.1108444 0.0000000 -0.1883525 0.0000000
1 HX2Y2Z 0.2808329 0.0000000 0.0000000 0.0000000 0.0000000
1 HX2YZ2 0.0000000 -0.4149029 0.0000000 -0.1637771 0.0000000
1 HX2Z3 -0.1402525 0.0000000 0.0000000 0.0000000 0.0000000
1 HXY4 0.0000000 0.0000000 -0.0660078 0.0000000 0.0863736
1 HXY3Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXY2Z2 0.0000000 0.0000000 0.0972579 0.0000000 0.1118390
1 HXYZ3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXZ4 0.0000000 0.0000000 0.0891612 0.0000000 0.0290815
1 HY5 0.0000000 -0.0093496 0.0000000 0.0099850 0.0000000
1 HY4Z 0.0325949 0.0000000 0.0000000 0.0000000 0.0000000
1 HY3Z2 0.0000000 -0.0173482 0.0000000 0.0885021 0.0000000
1 HY2Z3 -0.1588008 0.0000000 0.0000000 0.0000000 0.0000000
1 HYZ4 0.0000000 0.0778246 0.0000000 -0.0169549 0.0000000
1 HZ5 0.0299053 0.0000000 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 2.833167 2.833167 2.833167 2.833167 2.833167
Symmetry
--------------------------------------------------------------------------------
1 HX5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HX4Y 0.0000000 0.0304794 0.0000000 0.0000000 0.0000000
1 HX4Z 0.0000000 0.0000000 0.0000000 0.0881138 0.0869776
1 HX3Y2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HX3YZ 0.0929578 0.0000000 0.3201093 0.0000000 0.0000000
1 HX3Z2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HX2Y3 0.0000000 -0.0804342 0.0000000 0.0000000 0.0000000
1 HX2Y2Z 0.0000000 0.0000000 0.0000000 0.0023655 -0.3514374
1 HX2YZ2 0.0000000 0.0584259 0.0000000 0.0000000 0.0000000
1 HX2Z3 0.0000000 0.0000000 0.0000000 -0.1770162 -0.0568095
1 HXY4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXY3Z -0.3237017 0.0000000 -0.0795509 0.0000000 0.0000000
1 HXY2Z2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXYZ3 0.2307439 0.0000000 -0.2405584 0.0000000 0.0000000
1 HXZ4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HY5 0.0000000 0.0295141 0.0000000 0.0000000 0.0000000
1 HY4Z 0.0000000 0.0000000 0.0000000 -0.0781756 0.0932693
1 HY3Z2 0.0000000 -0.2147073 0.0000000 0.0000000 0.0000000
1 HY2Z3 0.0000000 0.0000000 0.0000000 0.1555627 -0.0693928
1 HYZ4 0.0000000 0.0976160 0.0000000 0.0000000 0.0000000
1 HZ5 0.0000000 0.0000000 0.0000000 0.0021453 0.0126202
--------------------------------------------------------------------------------
Eigenvalue 2.833167
Symmetry
--------------------------------------------------------------------------------
1 HX5 0.0012456
1 HX4Y 0.0000000
1 HX4Z 0.0000000
1 HX3Y2 0.0142168
1 HX3YZ 0.0000000
1 HX3Z2 -0.0266726
1 HX2Y3 0.0000000
1 HX2Y2Z 0.0000000
1 HX2YZ2 0.0000000
1 HX2Z3 0.0000000
1 HXY4 0.0636835
1 HXY3Z 0.0000000
1 HXY2Z2 -0.4247516
1 HXYZ3 0.0000000
1 HXZ4 0.0841282
1 HY5 0.0000000
1 HY4Z 0.0000000
1 HY3Z2 0.0000000
1 HY2Z3 0.0000000
1 HYZ4 0.0000000
1 HZ5 0.0000000
--------------------------------------------------------------------------------
@PRJDEN-I, Basis set contains h and/or higher angular momentum functions.
Analysis of density matrix symmetry not available.
Check irreps of the molecular orbitals in the full point group
for presence of an asymmetric solution.
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 13 0.2877127464 7.8290618501 u B1u (5)
2 1 0.2877127464 7.8290618501 u B2u (2)
3 7 0.2877127464 7.8290618501 u B3u (3)
4 19 1.1968036554 32.5666831228 Au (8)
5 8 1.1968036554 32.5666831228 B3u (3)
6 14 1.1968036554 32.5666831228 B1u (5)
7 2 1.1968036554 32.5666831228 B2u (2)
8 15 1.1968036554 32.5666831228 B1u (5)
9 9 1.1968036554 32.5666831228 B3u (3)
10 3 1.1968036554 32.5666831228 B2u (2)
11 16 2.8331672918 77.0944014138 B1u (5)
12 10 2.8331672918 77.0944014138 B3u (3)
13 4 2.8331672918 77.0944014138 B2u (2)
14 11 2.8331672918 77.0944014138 B3u (3)
15 5 2.8331672918 77.0944014138 B2u (2)
16 20 2.8331672918 77.0944014138 Au (8)
17 12 2.8331672918 77.0944014138 B3u (3)
18 21 2.8331672918 77.0944014138 Au (8)
19 17 2.8331672918 77.0944014138 B1u (5)
20 18 2.8331672918 77.0944014138 B1u (5)
21 6 2.8331672918 77.0944014138 B2u (2)
ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 13 0.2877127464 7.8290618501 u B1u (5)
2 1 0.2877127464 7.8290618501 u B2u (2)
3 7 0.2877127464 7.8290618501 u B3u (3)
4 19 1.1968036554 32.5666831228 Au (8)
5 8 1.1968036554 32.5666831228 B3u (3)
6 14 1.1968036554 32.5666831228 B1u (5)
7 2 1.1968036554 32.5666831228 B2u (2)
8 15 1.1968036554 32.5666831228 B1u (5)
9 9 1.1968036554 32.5666831228 B3u (3)
10 3 1.1968036554 32.5666831228 B2u (2)
11 16 2.8331672918 77.0944014138 B1u (5)
12 10 2.8331672918 77.0944014138 B3u (3)
13 4 2.8331672918 77.0944014138 B2u (2)
14 11 2.8331672918 77.0944014138 B3u (3)
15 5 2.8331672918 77.0944014138 B2u (2)
16 20 2.8331672918 77.0944014138 Au (8)
17 12 2.8331672918 77.0944014138 B3u (3)
18 21 2.8331672918 77.0944014138 Au (8)
19 17 2.8331672918 77.0944014138 B1u (5)
20 18 2.8331672918 77.0944014138 B1u (5)
21 6 2.8331672918 77.0944014138 B2u (2)
VSCF finished.
@CHECKOUT-I, Total execution time (CPU/WALL): 1.21/ 1.26 seconds.
--executable xvscf finished with status 0 in 1.28 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xprops
occupation vector 0
@DRVPRP-I, Properties computed from the SCF density matrix follow.
Components of electric dipole moment
X = 0.0000000000 Y = 0.0000000000 Z = 0.0000000000
Components of second moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric quadrupole moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric octopole moment
XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 0.0000000000
XXY = 0.0000000000 XXZ = 0.0000000000 XYY = 0.0000000000
YYZ = 0.0000000000 XZZ = 0.0000000000 YZZ = 0.0000000000
XYZ = 0.0000000000
Relativistic correction to the energy
Darwin = 0.0000000000 p**4 = 0.0000000000 Total = 0.0000000000
Charge densities at atomic centers
Z-matrix Charge
center Density
1 0.0000000000
Spin densities at atomic centers
Z-matrix Spin
center Density
1 0.0000000000
Dipole-dipole contributions to HFS at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In MHz, Mass number 1
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 2
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 3
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
Electric field gradient at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In kHz, Mass number 2
CHIxx = 0.00000
CHIyy = 0.00000
CHIzz = 0.00000
CHIxy = 0.00000
CHIxz = 0.00000
CHIyz = 0.00000
Electrostatic potential at atomic centers
Z-matrix Potential
center [<1/r>]
1 0.0000000000
Mulliken population analysis of SCF density.
Alph density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Beta density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Spin density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.04 seconds.
--executable xprops finished with status 0 in 0.06 seconds (walltime).
The final electronic energy is 0.000000000000000 a.u.
This computation required 1.82 seconds (walltime).
Raw
honly_cart_MOLDEN
[Molden Format]
[ATOMS] AU
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1 0
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9 0.0584259304
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0295141439
17 0.0000000000
18 -0.2147072840
19 0.0000000000
20 0.0976159869
21 0.0000000000
Sym= A
Ene= 2.83316729180888
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.3201093000
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 -0.0795508588
13 0.0000000000
14 -0.2405584411
15 0.0000000000
16 0.0000000000
17 0.0000000000
18 0.0000000000
19 0.0000000000
20 0.0000000000
21 0.0000000000
Sym= A
Ene= 2.83316729180888
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0881138465
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.0023654840
9 0.0000000000
10 -0.1770161878
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0000000000
17 -0.0781756088
18 0.0000000000
19 0.1555627230
20 0.0000000000
21 0.0021453465
Sym= A
Ene= 2.83316729180889
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0869776300
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 -0.3514373969
9 0.0000000000
10 -0.0568094610
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0000000000
17 0.0932693014
18 0.0000000000
19 -0.0693928039
20 0.0000000000
21 0.0126202265
Sym= A
Ene= 2.83316729180892
Spin= Beta
Occup= 0.0
1 0.0012455825
2 0.0000000000
3 0.0000000000
4 0.0142167866
5 0.0000000000
6 -0.0266726118
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0636835364
12 0.0000000000
13 -0.4247515780
14 0.0000000000
15 0.0841282356
16 0.0000000000
17 0.0000000000
18 0.0000000000
19 0.0000000000
20 0.0000000000
21 0.0000000000
Raw
honly_cart_ZMAT
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=OFF
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Honly
Raw
honly_GENBAS
H:Honly
Nonsense basis set
1
5
1
1
0.5
1.0000000
Raw
honly_sph_cfour.out
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/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 Florida Universitaet Mainz
Gainesville, FL 32611, USA D-55099 Mainz, Germany
Department of Chemistry Fakultaet fuer Chemie und Biowiss.
Johns Hopkins University Karlsruher Institut fuer Technologie
Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany
Department of Chemistry Department of Physical Chemistry
Southern Methodist University Eotvos Lorand University
Dallas, TX 75275, USA H-1053 Budapest, Hungary
Version 2.1
login0.crc.pitt.edu
Mon Jun 14 11:35:38 EDT 2021
integer*8 version is running
********************************************************************************
* Input from ZMAT file *
********************************************************************************
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=ON
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Honly
********************************************************************************
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
-------------------------------------------------------------------
CFOUR Control Parameters
-------------------------------------------------------------------
External Internal Value Units
Name Name
-------------------------------------------------------------------
ABCDTYPE IABCDT AOBASIS [ 2] ***
ANHARMONIC IANHAR OFF [ 0] ***
ANH_ALGORIT IANALG STANDARD [ 0] ***
ANH_DERIVAT IANDER SECOND [ 1] ***
ANH_MODE ANHMOD VIBRATION [ 0] ***
ANH_STEPSIZ ICUBST 50000 x 10-6
ANH_SYMMETR IANHSM ABELIAN [ 0] ***
AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
AV_SCF IAVSCF OFF [ 0] ***
BASIS IBASIS SPECIAL [ 0] ***
BOTHVECTORS BOTHVC OFF [ 0] ***
BOX_POTENT IPIAB OFF [ 0] ***
BREIT IBREIT OFF [ 0] ***
BRUCK_CONV IBRTOL 10D- 4 ***
BRUECKNER IBRKNR OFF [ 0] ***
BUFFERSIZE IBUFFS 4096 ***
CACHE_RECS ICHREC 10 ***
CALCLEVEL ICLLVL SCF [ 0] ***
CCORBOPT ICCORB OFF [ 0] x 0.01
CC_CONV ICCCNV 10D- 7 ***
CC_EXPORDER ICCEOR 0 ***
CC_EXTRAPOL ICCEXT DIIS [ 1] ***
CC_GUESS ICCGES MP2 [ 0] ***
CC_MAXCYC ICCCYC 0 cycles
CC_PROGRAM ICCPRO VCC [ 0] ***
CHARGE ICHRGE 1 ***
CHOLESKY ICHOLE OFF [ 0] ***
CIS_CONV ICISTL 5 ***
COMM_SIZE IPSIZE *** ***
CONSTANT ICONST OLD [ 1] ***
CONTINUUM ICONTU NONE [ 0] ***
CONTRACTION ICNTYP GENERAL [ 1] ***
COORDINATES ICOORD CARTESIAN [ 1] ***
CPHF_CONVER ICPHFT 10D- 16 ***
CPHF_MAXCYC ICPHFC 64 cycles
CUBIC ICUBIC OFF [ 0] ***
CURVILINEAR ICURVY OFF [ 0] ***
DBOC IDBOC OFF [ 0] ***
DCT IDCT OFF [ 0] ***
DERIV_LEV IDRLVL FIRST [ 1] ***
DEVMEM_SIZE IDVMEM ********* MByte
DIAG_MRCC IEOMST 10D- 0 ***
DIFF_TYPE IDIFTY RELAXED [ 0] ***
DIRECT IDIRCT OFF [ 0] ***
DROPMO IDRPMO NONE
ECP IECP OFF [ 0] ***
EIGENVECTOR IVEC 1 ***
EL_ANHARM IELANH OFF [ 0] ***
EOMFOLLOW IEOMSR ENERGY [ 0] ***
EOMIP IEOMIP OFF [ 0] ***
EOMLEVEL HBARFM SAME [ 0] ***
EOM_MRCC IMRCCE NEW [ 1] ***
EOM_NONIT EOMNON OFF [ 0] ***
EOM_NSING IEOMSI 10D- 0 ***
EOM_NSTATES IMRCCD DAVIDSON [ 0] ***
EOM_NTRIP IEOMTR 10D- 0 ***
EOM_ORDER IEXORD ENERGY [ 0] ***
EOM_PROPSTA IEOMST 0 ***
ESTATE_CONV IEXTOL 10D- 5 ***
ESTATE_DIAG IEXDIG ITERATIVE [ 0] ***
ESTATE_LOCK IESLOC ON [ 1] ***
ESTATE_MAXC IEXMXC 40 ***
ESTATE_PROP IEXPRP OFF [ 0] ***
EVAL_HESS IRECAL 0 # of cyc.
EXCITATION IEXCIT 0 ***
EXCITE IEXCIT NONE [ 0] ***
EXTERN_POT IEXPOT OFF [ 0] ***
FCGRADNEW IFCGNW OFF [ 0] ***
FC_FIELD IFINFC 0 x 10-6
FD_CALTYPE IFDCAL GRADONLY [ 0] ***
FD_PROJECT IFDPRJ OFF [ 1] ***
FD_STEPSIZE IDISFD 0 10-4 bohr
FD_USEGROUP IFDGRP FULL [ 0] ***
FILE_RECSIZ IFLREC 4096 words
FINITE_PERT IFIPER 0 x 10-6
FIXGEOM IFIXGM OFF [ 0] ***
FOCK IFOCK AO [ 1] ***
FREQ_ALGORI IVIALG STANDARD [ 0] ***
FROZEN_CORE IFROCO OFF [ 0] ***
GAMMA_ABCD IGABCD DIRECT [ 1] ***
GAMMA_ABCI IGABCI STORE [ 0] ***
GENBAS_1 IGNBS1 0 ***
GENBAS_2 IGNBS2 0 ***
GENBAS_3 IGNBS3 0 ***
GENBAS_4 IGNBS4 0 ***
GEO_CONV ICONTL 5 H/bohr
GEO_MAXCYC IOPTCY 50 ***
GEO_MAXSTEP IMXSTP 300 millibohr
GEO_METHOD INR SINGLE_POINT[ 5] ***
GIAO IGIAO OFF [ 1] ***
GIMIC IGIMIC OFF [ 0] ***
GRID IGRID OFF [ 0] ***
GRID_ALGO IGALGO SERIAL [ 0] ***
GUESS IGUESS MOREAD [ 0] ***
HBAR IHBAR OFF [ 0] ***
HESS_TYPE IHESTP SCF [ 0] ***
HF2_FILE IHF2Fl USE [ 1] ***
HFSTABILITY ISTABL OFF [ 0] ***
INCORE INCORE OFF [ 0] ***
INPUT_MRCC IMRCC ON [ 1] ***
INTEGRALS INTTYP VMOL [ 1] ***
JODA_PRINT IJPRNT 0 ***
KEYWORD_OUT IDMPKW NO [ 0] ***
LINDEP_TOL ILINDP 8 ***
LINEQ_CONV IZTACN 10D- 7 cycles
LINEQ_EXPOR ILMAXD 5 ***
LINEQ_MAXCY ILMAXC 100 ***
LINEQ_TYPE ILTYPE DIIS [ 1] ***
LOCK_ORBOCC ILOCOC OFF [ 0] ***
MEMORY_SIZE IMEMSZ 125000000 words
MEM_UNIT IMEMU GB [ 3] ***
MRCC IMRCCC OFF [ 0] ***
MULTIPLICTY IMULTP 1 ***
NACOUPLING IVCOUP OFF [ 0] ***
NEGEVAL IDIE ABORT [ 0] ***
NEWNORM INEWNO OFF [ 0] ***
NON-HF INONHF OFF [ 0] ***
NTOP_TAMP ITOPT2 15 ***
NUC_MODEL INUCMO POINT [ 0] ***
OCCUPATION IOCCU ESTIMATED BY SCF
OPEN-SHELL IOPEN SPIN-ORBITAL[ 0] ***
OPTVIB IOPTVB OFF [ 0] ***
ORBITALS IORBTP STANDARD [ 0] ***
PARALLEL IPARAL ON [ 1] ***
PARA_INT IPINTS ON [ 1] ***
PARA_PRINT IPPRIN 0 ***
PERT_ORB IPTORB STANDARD [ 0] ***
POINTS IGRDFD 0 ***
PRINT IPRNT 1 ***
PROPS IPROPS FIRST_ORDER [ 1] ***
PROP_INTEGR IINTYP INTERNAL [ 0] ***
PSI IPSI OFF [ 0] ***
QC_ALG IQCALG FLM [ 0] ***
QC_LINALG IQCLIN TRIDIAG [ 2] ***
QC_MAXCYC IQCMAX 10D-100 cycles
QC_MAXSCFCY IQCMSC 10D- 15 cycles
QC_RTRUST IQCRTR 10D- 0 x 10-3
QC_SKIPSCF IQCSKI OFF [ 0] ***
QC_START IQCSTA 10D- 1 ***
QRHFGUESS IQGUES OFF [ 0] ***
QUARTIC IQUART OFF [ 0] ***
RAMAN_INT IRAMIN OFF [ 0] ***
RAMAN_ORB IRAMRE UNRELAXED [ 0] ***
RDO IRDOFM ON [ 1] ***
REDUCE_REPR REDREP Ir [ 0] ***
REFERENCE IREFNC UHF [ 1] ***
RELATIVIST IRELAT OFF [ 0] ***
RELAX_DENS IRDENS OFF [ 0] ***
RESET_FLAGS IRESET OFF [ 0] ***
RESTART_CC ICCRES OFF [ 0] ***
ROT_EVEC ROTVEC 0 ***
SAVE_INTS ISVINT OFF [ 0] ***
SCALE_ON ISTCRT 0 ***
SCF_CONV ISCFCV 10D- 7 ***
SCF_DAMPING IDAMP 0 x 10-3
SCF_EXPORDE IRPPOR 6 ***
SCF_EXPSTAR IRPPLS 8 ***
SCF_EXTRAPO IRPP ON [ 1] ***
SCF_MAXCYC ISCFCY 30 cycles
SCF_NOSTOP ISCFST OFF [ 0] ***
SCF_PRINT ISCFPR 0 ***
SCF_PROG ISCFPR SCF [ 0] ***
SD_FIELD IFINSD 0 x 10-6
SOPERT IPERSO OFF [ 0] ***
SPHERICAL IDFGHI ON [ 1] ***
SPINORBIT ISOCAL OFF [ 0] ***
SPINROTATIO ISRCON OFF [ 0] ***
SPIN_FLIP ISPFLP OFF [ 0] ***
SPIN_ORBIT ISPORB OFF [ 0] ***
SPIN_SCAL ISCSMP OFF [ 0] ***
STEEPSCALE ISTPSC 1000 x 10-3
SUBGROUP ISUBGP DEFAULT [ 0] ***
SUBGRPAXIS ISBXYZ X [ 0] ***
SYMMETRY ISYM ON [ 0] ***
SYM_CHECK ISYMCK OVERRIDE [ 1] ***
T3_EXTRAPOL IT3EXT OFF [ 0] ***
T4_EXTRAPOL IT4EXP OFF [ 0] ***
TAMP_SUM IEVERY 0 ***
TESTSUITE ITESTS OFF [ 0] ***
THERMOCH ITHERM OFF [ 0] ***
TOL_CHOLESK ITOLCH 10D- 4 ***
TRANGRAD IRESRM OFF [ 0] ***
TRANS_INV ITRAIN USE [ 0] ***
TREAT_PERT ITREAT SIMULTANEOUS[ 0] ***
TRIP_ALGORI ITRALG NORMAL [ 0] ***
UIJ_THRESHO IUIJTH 1 ***
UNITS IUNITS ANGSTROM [ 0] ***
UNOS IUNOS OFF [ 0] ***
UPDATE_HESS IHUPDT ON [ 1] ***
VIBPHASE ISETPH STANDARD [ 0] ***
VIBRATION IVIB NO [ 0] ***
VIB_ALGORIT IGEALG STANDARD [ 0] ***
VNATORB IVNORB OFF [ 0] ***
VTRAN IVTRAN PARTIAL [ 2] ***
XFIELD IXEFLD 0 x 10-6
XFORM_TOL IXFTOL 10D- 11 ***
YFIELD IYEFLD 0 x 10-6
ZFIELD IZEFLD 0 x 10-6
ZSCALE_EXP IZEXPS OFF [ 0] ***
-------------------------------------------------------------------
@GETXYZ-I, 1 atoms read from ZMAT.
Rotational constants (in cm-1):
Rotational constants (in MHz):
********************************************************************************
The full molecular point group is I h .
The largest Abelian subgroup of the full molecular point group is D2h .
The computational point group is D2h .
********************************************************************************
ECPDATA file not present. Using default ECPDATA.
@GTFLGS-W, Option RHF for keyword CALCLEVEL not known. Default used.
There are 11 basis functions.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.15/ 0.26 seconds.
--executable xjoda finished with status 0 in 0.30 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/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) ***
WATER TEST
1 3 X Y Z 0.10E-08 0 0
9999.00 3.00
1.00000000 1 6 0 0 0 0 0 1
H #1 0.000000000000000 0.000000000000000 0.000000000000000
1 1
0.500000000000000 1.00000000000000
FINISH
********************************************************************************
ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED.
SPHERICAL HARMONICS ARE USED.
1 TYPES OF ATOMS
3 SYMMETRY OPERATIONS
REFLECTION IN THE YZ-PLANE
REFLECTION IN THE XZ-PLANE
REFLECTION IN THE XY-PLANE
INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED.
ATOMIC TYPE NUMBER 1 :
-----------------------
NUCLEAR CHARGE: 1
NUMBER OF SYMMETRY INDEPENDENT ATOMS: 1
HIGHEST ORBITAL TYPE: H
0 GROUPS OF CGTOS OF S TYPE
0 GROUPS OF CGTOS OF P TYPE
0 GROUPS OF CGTOS OF D TYPE
0 GROUPS OF CGTOS OF F TYPE
0 GROUPS OF CGTOS OF G TYPE
1 GROUPS OF CGTOS OF H TYPE
NUCLEAR COORDINATES (IN A.U.) ARE :
H #1 0.000000000000000 0.000000000000000 0.000000000000000
INTERNUCLEAR DISTANCES (A) :
FOR ATOM H #1 (COORDINATES : 0.00000 0.00000 0.00000)
GROUP MULTIPLICATION TABLE :
1 2 3 4 5 6 7 8
2 1 4 3 6 5 8 7
3 4 1 2 7 8 5 6
4 3 2 1 8 7 6 5
5 6 7 8 1 2 3 4
6 5 8 7 2 1 4 3
7 8 5 6 3 4 1 2
8 7 6 5 4 3 2 1
GAUSSIAN BASIS INFORMATION :
ATOM EXPONENT COEFFICIENTS
H #1 1 H500
+ 1 0.500000 1.0000000
H #1 1 H410
+ 2 0.500000 1.0000000
H #1 1 H401
+ 3 0.500000 1.0000000
H #1 1 H320
+ 4 0.500000 1.0000000
H #1 1 H311
+ 5 0.500000 1.0000000
H #1 1 H302
+ 6 0.500000 1.0000000
H #1 1 H230
+ 7 0.500000 1.0000000
H #1 1 H221
+ 8 0.500000 1.0000000
H #1 1 H212
+ 9 0.500000 1.0000000
H #1 1 H203
+ 10 0.500000 1.0000000
H #1 1 H140
+ 11 0.500000 1.0000000
H #1 1 H131
+ 12 0.500000 1.0000000
H #1 1 H122
+ 13 0.500000 1.0000000
H #1 1 H113
+ 14 0.500000 1.0000000
H #1 1 H104
+ 15 0.500000 1.0000000
H #1 1 H050
+ 16 0.500000 1.0000000
H #1 1 H041
+ 17 0.500000 1.0000000
H #1 1 H032
+ 18 0.500000 1.0000000
H #1 1 H023
+ 19 0.500000 1.0000000
H #1 1 H014
+ 20 0.500000 1.0000000
H #1 1 H005
+ 21 0.500000 1.0000000
21 11
1 2*** 3****** 4 5 6********* 7 8 9********* 10*** 11
1
SYMMETRY TRANSFORMATION INFO
11 SYMMETRY ADAPTED BASIS FUNCTIONS
IRREDUCIBLE REPRESENTATION NUMBER 2
1 1 H #1 6H5- 6 1 1.0 4 2.0 6 -12.0 11 1.0 13 -12.0 15 8.0
2 2 H #1 6H2- 5 1 -1.0 4 2.0 6 8.0 11 3.0 13 -24.0
3 3 H #1 6H4+ 3 1 1.0 4 -10.0 11 5.0
IRREDUCIBLE REPRESENTATION NUMBER 3
4 1 H #1 6H4- 6 2 1.0 7 2.0 9 -12.0 16 1.0 18 -12.0 20 8.0
5 2 H #1 6H0 3 2 5.0 7 -10.0 16 1.0
6 3 H #1 6H2+ 5 2 -3.0 7 -2.0 9 24.0 16 1.0 18 -8.0
IRREDUCIBLE REPRESENTATION NUMBER 5
7 1 H #1 6H3- 4 3 -1.0 10 2.0 17 1.0 19 -2.0
8 2 H #1 6H1+ 3 3 1.0 8 -6.0 17 1.0
9 3 H #1 6H3+ 6 3 15.0 8 30.0 10 -40.0 17 15.0 19 -40.0 21 8.0
IRREDUCIBLE REPRESENTATION NUMBER 8
10 1 H #1 6H1- 2 5 1.0 12 -1.0
11 2 H #1 6H5+ 3 5 -1.0 12 -1.0 14 2.0
NUCLEAR REPULSION ENERGY : 0.0000000000 A.U.
@MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.00/ 0.01 SECONDS.
@TWOEL-I, 69 INTEGRALS OF SYMMETRY TYPE I I I I
@TWOEL-I, 198 INTEGRALS OF SYMMETRY TYPE I J I J
@TWOEL-I, 162 INTEGRALS OF SYMMETRY TYPE I I J J
@TWOEL-I, 162 INTEGRALS OF SYMMETRY TYPE I J K L
@TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 591.
@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 0.04/ 0.05 SECONDS.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.05/ 0.08 seconds.
OMP_NUM_THREADS not specified; defaulting to 1
Running with 1 threads/proc
--executable xvmol finished with status 0 in 0.11 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvmol2ja
@GETMEM-I, Allocated 953 MB of main memory.
ZMAT order <=> comp order: mapping vector
1 1
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.02 seconds.
--executable xvmol2ja finished with status 0 in 0.05 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvprop
@GETMEM-I, Allocated 953 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 0.0000000
Field gradient 0.0000000 0.0000000 0.0000000
Potential 0.0000000 0.0000000 0.0000000
--------------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.02/ 0.04 seconds.
--executable xvprop finished with status 0 in 0.06 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xvscf
There are 11 functions in the AO basis.
There are 8 irreducible representations.
Irrep # of functions
1 0
2 3
3 3
4 0
5 3
6 0
7 0
8 2
Parameters for SCF calculation:
SCF reference function: UHF
Maximum number of iterations: 30
Full symmetry point group: I h
Computational point group: D2h
Initial density matrix: CORE
SCF convergence tolerance: 10**(- 7)
DIIS convergence acceleration: ON
Latest start for DIIS: 8
DIIS order: 6
Memory information: 56032 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, Routine entered.
@INITGES-I, Occupancies from core Hamiltonian:
Alpha population by irrep: 0 0 0 0 0 0 0 0
Beta population by irrep: 0 0 0 0 0 0 0 0
total no. of electrons in initial guess : 0.000000000000000E+000
total no. of electrons in initial guess : 0.000000000000000E+000
--------------------------------------------------------------------
Iteration Total Energy Largest Density Difference
--------------------------------------------------------------------
0 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
E(SCF)= 0.000000000000000 0.0000000000D+00
current occupation vector
0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0
SCF has converged.
Density matrix saved to file den.dat
total alpha spin electron number: 0.000000000000000E+000
total beta spin electron number: 0.000000000000000E+000
E(SCF)= 0.000000000000000 0.0000000000D+00
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 (ALPHA)
SYMMETRY BLOCK 2 (ALPHA)
MO # 1 MO # 2 MO # 3
BASIS\ORB E 2.83317 2.83317 2.83317
---------- ---------- ----------
1; H #1 0.00708 0.00457 0.01330
2; H #1 -0.01393 -0.00413 0.00884
3; H #1 0.00813 -0.02112 0.00294
SYMMETRY BLOCK 3 (ALPHA)
MO # 4 MO # 5 MO # 6
BASIS\ORB E 2.83317 2.83317 2.83317
---------- ---------- ----------
4; H #1 0.00895 0.01255 0.00324
5; H #1 0.01865 -0.01314 -0.00060
6; H #1 0.00166 0.00311 -0.01664
SYMMETRY BLOCK 4 (ALPHA)
SYMMETRY BLOCK 5 (ALPHA)
MO # 7 MO # 8 MO # 9
BASIS\ORB E 2.83317 2.83317 2.83317
---------- ---------- ----------
7; H #1 0.07990 0.02367 0.00000
8; H #1 0.02050 -0.06920 -0.00000
9; H #1 -0.00000 0.00000 0.00407
SYMMETRY BLOCK 6 (ALPHA)
SYMMETRY BLOCK 7 (ALPHA)
SYMMETRY BLOCK 8 (ALPHA)
MO # 10 MO # 11
BASIS\ORB E 2.83317 2.83317
---------- ----------
10; H #1 0.28868 0.00000
11; H #1 0.00000 0.16667
ORBITAL EIGENVECTORS
SYMMETRY BLOCK 1 ( BETA)
SYMMETRY BLOCK 2 ( BETA)
MO # 1 MO # 2 MO # 3
BASIS\ORB E 2.83317 2.83317 2.83317
---------- ---------- ----------
1; H #1 0.00708 0.00457 0.01330
2; H #1 -0.01393 -0.00413 0.00884
3; H #1 0.00813 -0.02112 0.00294
SYMMETRY BLOCK 3 ( BETA)
MO # 4 MO # 5 MO # 6
BASIS\ORB E 2.83317 2.83317 2.83317
---------- ---------- ----------
4; H #1 0.00895 0.01255 0.00324
5; H #1 0.01865 -0.01314 -0.00060
6; H #1 0.00166 0.00311 -0.01664
SYMMETRY BLOCK 4 ( BETA)
SYMMETRY BLOCK 5 ( BETA)
MO # 7 MO # 8 MO # 9
BASIS\ORB E 2.83317 2.83317 2.83317
---------- ---------- ----------
7; H #1 0.07990 0.02367 0.00000
8; H #1 0.02050 -0.06920 -0.00000
9; H #1 -0.00000 0.00000 0.00407
SYMMETRY BLOCK 6 ( BETA)
SYMMETRY BLOCK 7 ( BETA)
SYMMETRY BLOCK 8 ( BETA)
MO # 10 MO # 11
BASIS\ORB E 2.83317 2.83317
---------- ----------
10; H #1 0.28868 0.00000
11; H #1 0.00000 0.16667
The average multiplicity is 1.0000000
The expectation value of S**2 is 0.0000000
@PUTMOS-I, Writing converged MOs to NEWMOS.
@PUTMOS-I, Symmetry 1 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3
@PUTMOS-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3
@PUTMOS-I, Symmetry 4 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3
@PUTMOS-I, Symmetry 6 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 7 Full Blocks 0 Partial Blocksize 0
@PUTMOS-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2
@PUTFOCK-I, Writing converged Fock matrix to NEWFOCK.
@PUTFOCK-I, Symmetry 1 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 2 Full Blocks 0 Partial Blocksize 3
@PUTFOCK-I, Symmetry 3 Full Blocks 0 Partial Blocksize 3
@PUTFOCK-I, Symmetry 4 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 5 Full Blocks 0 Partial Blocksize 3
@PUTFOCK-I, Symmetry 6 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 7 Full Blocks 0 Partial Blocksize 0
@PUTFOCK-I, Symmetry 8 Full Blocks 0 Partial Blocksize 2
--------------------------------------------------------------------------------
Eigenvalue 2.833167 2.833167 2.833167 2.833167 2.833167
Symmetry
--------------------------------------------------------------------------------
1 HX5 0.0291411 0.0000000 0.0000000 -0.0124171 0.0000000
1 HX4Y 0.0000000 0.0972159 0.0000000 0.0000000 -0.0625002
1 HX4Z 0.0000000 0.0000000 -0.0594061 0.0000000 0.0000000
1 HX3Y2 -0.0949655 0.0000000 0.0000000 0.2121146 0.0000000
1 HX3YZ 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HX3Z2 -0.1964457 0.0000000 0.0000000 -0.0879431 0.0000000
1 HX2Y3 0.0000000 -0.1718815 0.0000000 0.0000000 0.1503192
1 HX2Y2Z 0.0000000 0.0000000 -0.1229754 0.0000000 0.0000000
1 HX2YZ2 0.0000000 -0.0676505 0.0000000 0.0000000 -0.0759565
1 HX2Z3 0.0000000 0.0000000 0.1598041 0.0000000 0.0000000
1 HXY4 0.0059046 0.0000000 0.0000000 -0.1134319 0.0000000
1 HXY3Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXY2Z2 0.2494691 0.0000000 0.0000000 0.0442479 0.0000000
1 HXYZ3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXZ4 0.0566447 0.0000000 0.0000000 0.0365969 0.0000000
1 HY5 0.0000000 0.0292522 0.0000000 0.0000000 0.0025134
1 HY4Z 0.0000000 0.0000000 0.1003979 0.0000000 0.0000000
1 HY3Z2 0.0000000 -0.1206402 0.0000000 0.0000000 -0.1754534
1 HY2Z3 0.0000000 0.0000000 -0.1598041 0.0000000 0.0000000
1 HYZ4 0.0000000 0.0715952 0.0000000 0.0000000 0.1003861
1 HZ5 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 2.833167 2.833167 2.833167 2.833167 2.833167
Symmetry
--------------------------------------------------------------------------------
1 HX5 0.0074034 0.0000000 0.0000000 0.0000000 0.0000000
1 HX4Y 0.0000000 0.0501580 0.0000000 0.0000000 0.0000000
1 HX4Z 0.0000000 0.0000000 -0.0928638 0.0609938 0.0000000
1 HX3Y2 0.0148921 0.0000000 0.0000000 0.0000000 0.0000000
1 HX3YZ 0.0000000 0.0000000 0.0000000 0.0000000 0.2886751
1 HX3Z2 -0.0889263 0.0000000 0.0000000 0.0000000 0.0000000
1 HX2Y3 0.0000000 0.0457567 0.0000000 0.0000000 0.0000000
1 HX2Y2Z 0.0000000 0.0000000 0.4151832 0.1219875 0.0000000
1 HX2YZ2 0.0000000 -0.4382179 0.0000000 0.0000000 0.0000000
1 HX2Z3 0.0000000 0.0000000 0.0473332 -0.1626500 0.0000000
1 HXY4 0.0545101 0.0000000 0.0000000 0.0000000 0.0000000
1 HXY3Z 0.0000000 0.0000000 0.0000000 0.0000000 -0.2886751
1 HXY2Z2 -0.3717368 0.0000000 0.0000000 0.0000000 0.0000000
1 HXYZ3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXZ4 0.1064193 0.0000000 0.0000000 0.0000000 0.0000000
1 HY5 0.0000000 -0.0140069 0.0000000 0.0000000 0.0000000
1 HY4Z 0.0000000 0.0000000 -0.0455306 0.0609938 0.0000000
1 HY3Z2 0.0000000 0.0943126 0.0000000 0.0000000 0.0000000
1 HY2Z3 0.0000000 0.0000000 -0.0473332 -0.1626500 0.0000000
1 HYZ4 0.0000000 0.0258800 0.0000000 0.0000000 0.0000000
1 HZ5 0.0000000 0.0000000 0.0000000 0.0325300 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 2.833167
Symmetry
--------------------------------------------------------------------------------
1 HX5 0.0000000
1 HX4Y 0.0000000
1 HX4Z 0.0000000
1 HX3Y2 0.0000000
1 HX3YZ -0.1666667
1 HX3Z2 0.0000000
1 HX2Y3 0.0000000
1 HX2Y2Z 0.0000000
1 HX2YZ2 0.0000000
1 HX2Z3 0.0000000
1 HXY4 0.0000000
1 HXY3Z -0.1666667
1 HXY2Z2 0.0000000
1 HXYZ3 0.3333333
1 HXZ4 0.0000000
1 HY5 0.0000000
1 HY4Z 0.0000000
1 HY3Z2 0.0000000
1 HY2Z3 0.0000000
1 HYZ4 0.0000000
1 HZ5 0.0000000
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Eigenvalue 2.833167 2.833167 2.833167 2.833167 2.833167
Symmetry
--------------------------------------------------------------------------------
1 HX5 0.0291411 0.0000000 0.0000000 -0.0124171 0.0000000
1 HX4Y 0.0000000 0.0972159 0.0000000 0.0000000 -0.0625002
1 HX4Z 0.0000000 0.0000000 -0.0594061 0.0000000 0.0000000
1 HX3Y2 -0.0949655 0.0000000 0.0000000 0.2121146 0.0000000
1 HX3YZ 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HX3Z2 -0.1964457 0.0000000 0.0000000 -0.0879431 0.0000000
1 HX2Y3 0.0000000 -0.1718815 0.0000000 0.0000000 0.1503192
1 HX2Y2Z 0.0000000 0.0000000 -0.1229754 0.0000000 0.0000000
1 HX2YZ2 0.0000000 -0.0676505 0.0000000 0.0000000 -0.0759565
1 HX2Z3 0.0000000 0.0000000 0.1598041 0.0000000 0.0000000
1 HXY4 0.0059046 0.0000000 0.0000000 -0.1134319 0.0000000
1 HXY3Z 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXY2Z2 0.2494691 0.0000000 0.0000000 0.0442479 0.0000000
1 HXYZ3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXZ4 0.0566447 0.0000000 0.0000000 0.0365969 0.0000000
1 HY5 0.0000000 0.0292522 0.0000000 0.0000000 0.0025134
1 HY4Z 0.0000000 0.0000000 0.1003979 0.0000000 0.0000000
1 HY3Z2 0.0000000 -0.1206402 0.0000000 0.0000000 -0.1754534
1 HY2Z3 0.0000000 0.0000000 -0.1598041 0.0000000 0.0000000
1 HYZ4 0.0000000 0.0715952 0.0000000 0.0000000 0.1003861
1 HZ5 0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 2.833167 2.833167 2.833167 2.833167 2.833167
Symmetry
--------------------------------------------------------------------------------
1 HX5 0.0074034 0.0000000 0.0000000 0.0000000 0.0000000
1 HX4Y 0.0000000 0.0501580 0.0000000 0.0000000 0.0000000
1 HX4Z 0.0000000 0.0000000 -0.0928638 0.0609938 0.0000000
1 HX3Y2 0.0148921 0.0000000 0.0000000 0.0000000 0.0000000
1 HX3YZ 0.0000000 0.0000000 0.0000000 0.0000000 0.2886751
1 HX3Z2 -0.0889263 0.0000000 0.0000000 0.0000000 0.0000000
1 HX2Y3 0.0000000 0.0457567 0.0000000 0.0000000 0.0000000
1 HX2Y2Z 0.0000000 0.0000000 0.4151832 0.1219875 0.0000000
1 HX2YZ2 0.0000000 -0.4382179 0.0000000 0.0000000 0.0000000
1 HX2Z3 0.0000000 0.0000000 0.0473332 -0.1626500 0.0000000
1 HXY4 0.0545101 0.0000000 0.0000000 0.0000000 0.0000000
1 HXY3Z 0.0000000 0.0000000 0.0000000 0.0000000 -0.2886751
1 HXY2Z2 -0.3717368 0.0000000 0.0000000 0.0000000 0.0000000
1 HXYZ3 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
1 HXZ4 0.1064193 0.0000000 0.0000000 0.0000000 0.0000000
1 HY5 0.0000000 -0.0140069 0.0000000 0.0000000 0.0000000
1 HY4Z 0.0000000 0.0000000 -0.0455306 0.0609938 0.0000000
1 HY3Z2 0.0000000 0.0943126 0.0000000 0.0000000 0.0000000
1 HY2Z3 0.0000000 0.0000000 -0.0473332 -0.1626500 0.0000000
1 HYZ4 0.0000000 0.0258800 0.0000000 0.0000000 0.0000000
1 HZ5 0.0000000 0.0000000 0.0000000 0.0325300 0.0000000
--------------------------------------------------------------------------------
Eigenvalue 2.833167
Symmetry
--------------------------------------------------------------------------------
1 HX5 0.0000000
1 HX4Y 0.0000000
1 HX4Z 0.0000000
1 HX3Y2 0.0000000
1 HX3YZ -0.1666667
1 HX3Z2 0.0000000
1 HX2Y3 0.0000000
1 HX2Y2Z 0.0000000
1 HX2YZ2 0.0000000
1 HX2Z3 0.0000000
1 HXY4 0.0000000
1 HXY3Z -0.1666667
1 HXY2Z2 0.0000000
1 HXYZ3 0.3333333
1 HXZ4 0.0000000
1 HY5 0.0000000
1 HY4Z 0.0000000
1 HY3Z2 0.0000000
1 HY2Z3 0.0000000
1 HYZ4 0.0000000
1 HZ5 0.0000000
--------------------------------------------------------------------------------
@PRJDEN-I, Basis set contains h and/or higher angular momentum functions.
Analysis of density matrix symmetry not available.
Check irreps of the molecular orbitals in the full point group
for presence of an asymmetric solution.
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 2.8331672918 77.0944014138 B2u (2)
2 4 2.8331672918 77.0944014138 B3u (3)
3 7 2.8331672918 77.0944014138 B1u (5)
4 2 2.8331672918 77.0944014138 B2u (2)
5 5 2.8331672918 77.0944014138 B3u (3)
6 3 2.8331672918 77.0944014138 B2u (2)
7 6 2.8331672918 77.0944014138 B3u (3)
8 8 2.8331672918 77.0944014138 B1u (5)
9 9 2.8331672918 77.0944014138 B1u (5)
10 10 2.8331672918 77.0944014138 Au (8)
11 11 2.8331672918 77.0944014138 Au (8)
ORBITAL EIGENVALUES ( BETA) (1H = 27.2113834 eV)
MO # E(hartree) E(eV) FULLSYM COMPSYM
---- -------------------- -------------------- ------- ---------
1 1 2.8331672918 77.0944014138 B2u (2)
2 4 2.8331672918 77.0944014138 B3u (3)
3 7 2.8331672918 77.0944014138 B1u (5)
4 2 2.8331672918 77.0944014138 B2u (2)
5 5 2.8331672918 77.0944014138 B3u (3)
6 3 2.8331672918 77.0944014138 B2u (2)
7 6 2.8331672918 77.0944014138 B3u (3)
8 8 2.8331672918 77.0944014138 B1u (5)
9 9 2.8331672918 77.0944014138 B1u (5)
10 10 2.8331672918 77.0944014138 Au (8)
11 11 2.8331672918 77.0944014138 Au (8)
VSCF finished.
@CHECKOUT-I, Total execution time (CPU/WALL): 0.63/ 0.68 seconds.
--executable xvscf finished with status 0 in 0.70 seconds (walltime).
--invoking executable--
/ihome/kjordan/shu8/software/source/cfour/cfour-public/bin/xprops
occupation vector 0
@DRVPRP-I, Properties computed from the SCF density matrix follow.
Components of electric dipole moment
X = 0.0000000000 Y = 0.0000000000 Z = 0.0000000000
Components of second moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric quadrupole moment
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
Components of electric octopole moment
XXX = 0.0000000000 YYY = 0.0000000000 ZZZ = 0.0000000000
XXY = 0.0000000000 XXZ = 0.0000000000 XYY = 0.0000000000
YYZ = 0.0000000000 XZZ = 0.0000000000 YZZ = 0.0000000000
XYZ = 0.0000000000
Relativistic correction to the energy
Darwin = 0.0000000000 p**4 = 0.0000000000 Total = 0.0000000000
Charge densities at atomic centers
Z-matrix Charge
center Density
1 0.0000000000
Spin densities at atomic centers
Z-matrix Spin
center Density
1 0.0000000000
Dipole-dipole contributions to HFS at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In MHz, Mass number 1
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 2
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
In MHz, Mass number 3
aF = NaN
Txx = 0.0000000000
Tyy = 0.0000000000
Tzz = 0.0000000000
Txy = 0.0000000000
Txz = 0.0000000000
Tyz = 0.0000000000
Electric field gradient at atomic centers
Z-matrix center 1:
Atomic charge is 1
XX = 0.0000000000 YY = 0.0000000000 ZZ = 0.0000000000
XY = 0.0000000000 XZ = 0.0000000000 YZ = 0.0000000000
In kHz, Mass number 2
CHIxx = 0.00000
CHIyy = 0.00000
CHIzz = 0.00000
CHIxy = 0.00000
CHIxz = 0.00000
CHIyz = 0.00000
Electrostatic potential at atomic centers
Z-matrix Potential
center [<1/r>]
1 0.0000000000
Mulliken population analysis of SCF density.
Alph density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Beta density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
Mulliken population analysis of SCF density.
Spin density is analyzed.
Population analysis by orbitals.
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
1 H 0.00000000
-------------------------------------------------------
Population analysis by atoms (atomic charges).
-------------------------------------------------------
Z-matrix
Center Function Population
-------------------------------------------------------
1 0.00000000
-------------------------------------------------------
@CHECKOUT-I, Total execution time (CPU/WALL): 0.01/ 0.04 seconds.
--executable xprops finished with status 0 in 0.06 seconds (walltime).
The final electronic energy is 0.000000000000000 a.u.
This computation required 1.29 seconds (walltime).
Raw
honly_sph_MOLDEN
[Molden Format]
[ATOMS] AU
H 1 1 0.0000000000 0.0000000000 0.0000000000
[Molden Format]
[GTO]
1 0
h 1 1.00
0.500000000000000 1.00000000000000
[MO]
Sym= A
Ene= 2.83316729180887
Spin= Alpha
Occup= 0.0
1 0.0291411226
2 0.0000000000
3 0.0000000000
4 -0.0949654964
5 0.0000000000
6 -0.1964457294
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0059045630
12 0.0000000000
13 0.2494691110
14 0.0000000000
15 0.0566446795
16 0.0000000000
17 0.0000000000
18 0.0000000000
19 0.0000000000
20 0.0000000000
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0972158589
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 -0.1718815421
8 0.0000000000
9 -0.0676505269
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0292521730
17 0.0000000000
18 -0.1206401875
19 0.0000000000
20 0.0715951816
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 -0.0594061431
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 -0.1229753644
9 0.0000000000
10 0.1598040744
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0000000000
17 0.1003979312
18 0.0000000000
19 -0.1598040744
20 0.0000000000
21 -0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Alpha
Occup= 0.0
1 -0.0124171416
2 0.0000000000
3 0.0000000000
4 0.2121145552
5 0.0000000000
6 -0.0879431389
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 -0.1134319277
12 0.0000000000
13 0.0442479007
14 0.0000000000
15 0.0365969194
16 0.0000000000
17 0.0000000000
18 0.0000000000
19 0.0000000000
20 0.0000000000
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 -0.0625001810
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.1503191930
8 0.0000000000
9 -0.0759564931
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0025134182
17 0.0000000000
18 -0.1754533747
19 0.0000000000
20 0.1003861029
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Alpha
Occup= 0.0
1 0.0074034199
2 0.0000000000
3 0.0000000000
4 0.0148920845
5 0.0000000000
6 -0.0889262837
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0545100888
12 0.0000000000
13 -0.3717367863
14 0.0000000000
15 0.1064192729
16 0.0000000000
17 0.0000000000
18 0.0000000000
19 0.0000000000
20 0.0000000000
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0501579509
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0457567475
8 0.0000000000
9 -0.4382179478
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 -0.0140069327
17 0.0000000000
18 0.0943125797
19 0.0000000000
20 0.0258800348
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 -0.0928638139
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.4151831641
9 0.0000000000
10 0.0473332398
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0000000000
17 -0.0455305741
18 0.0000000000
19 -0.0473332398
20 0.0000000000
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0609937546
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.1219875091
9 0.0000000000
10 -0.1626500122
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0000000000
17 0.0609937546
18 0.0000000000
19 -0.1626500122
20 0.0000000000
21 0.0325300024
Sym= A
Ene= 2.83316729180887
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.2886751346
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 -0.2886751346
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0000000000
17 0.0000000000
18 0.0000000000
19 0.0000000000
20 0.0000000000
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Alpha
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 -0.1666666667
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 -0.1666666667
13 0.0000000000
14 0.3333333333
15 0.0000000000
16 0.0000000000
17 0.0000000000
18 0.0000000000
19 0.0000000000
20 0.0000000000
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Beta
Occup= 0.0
1 0.0291411226
2 0.0000000000
3 0.0000000000
4 -0.0949654964
5 0.0000000000
6 -0.1964457294
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0059045630
12 0.0000000000
13 0.2494691110
14 0.0000000000
15 0.0566446795
16 0.0000000000
17 0.0000000000
18 0.0000000000
19 0.0000000000
20 0.0000000000
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0972158589
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 -0.1718815421
8 0.0000000000
9 -0.0676505269
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0292521730
17 0.0000000000
18 -0.1206401875
19 0.0000000000
20 0.0715951816
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 -0.0594061431
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 -0.1229753644
9 0.0000000000
10 0.1598040744
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0000000000
17 0.1003979312
18 0.0000000000
19 -0.1598040744
20 0.0000000000
21 -0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Beta
Occup= 0.0
1 -0.0124171416
2 0.0000000000
3 0.0000000000
4 0.2121145552
5 0.0000000000
6 -0.0879431389
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 -0.1134319277
12 0.0000000000
13 0.0442479007
14 0.0000000000
15 0.0365969194
16 0.0000000000
17 0.0000000000
18 0.0000000000
19 0.0000000000
20 0.0000000000
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Beta
Occup= 0.0
1 0.0000000000
2 -0.0625001810
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.1503191930
8 0.0000000000
9 -0.0759564931
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0025134182
17 0.0000000000
18 -0.1754533747
19 0.0000000000
20 0.1003861029
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Beta
Occup= 0.0
1 0.0074034199
2 0.0000000000
3 0.0000000000
4 0.0148920845
5 0.0000000000
6 -0.0889262837
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0545100888
12 0.0000000000
13 -0.3717367863
14 0.0000000000
15 0.1064192729
16 0.0000000000
17 0.0000000000
18 0.0000000000
19 0.0000000000
20 0.0000000000
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0501579509
3 0.0000000000
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0457567475
8 0.0000000000
9 -0.4382179478
10 0.0000000000
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 -0.0140069327
17 0.0000000000
18 0.0943125797
19 0.0000000000
20 0.0258800348
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 -0.0928638139
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.4151831641
9 0.0000000000
10 0.0473332398
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0000000000
17 -0.0455305741
18 0.0000000000
19 -0.0473332398
20 0.0000000000
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0609937546
4 0.0000000000
5 0.0000000000
6 0.0000000000
7 0.0000000000
8 0.1219875091
9 0.0000000000
10 -0.1626500122
11 0.0000000000
12 0.0000000000
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0000000000
17 0.0609937546
18 0.0000000000
19 -0.1626500122
20 0.0000000000
21 0.0325300024
Sym= A
Ene= 2.83316729180887
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 0.2886751346
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 -0.2886751346
13 0.0000000000
14 0.0000000000
15 0.0000000000
16 0.0000000000
17 0.0000000000
18 0.0000000000
19 0.0000000000
20 0.0000000000
21 0.0000000000
Sym= A
Ene= 2.83316729180887
Spin= Beta
Occup= 0.0
1 0.0000000000
2 0.0000000000
3 0.0000000000
4 0.0000000000
5 -0.1666666667
6 0.0000000000
7 0.0000000000
8 0.0000000000
9 0.0000000000
10 0.0000000000
11 0.0000000000
12 -0.1666666667
13 0.0000000000
14 0.3333333333
15 0.0000000000
16 0.0000000000
17 0.0000000000
18 0.0000000000
19 0.0000000000
20 0.0000000000
21 0.0000000000
Raw
honly_sph_ZMAT
WATER TEST
H 0.0 0.0 0.0
*CFOUR(CALC=RHF
BASIS=SPECIAL
FROZEN_CORE=OFF
SYMMETRY=ON
MEMORY=1,MEM_UNIT=GB
ABCDTYPE=AOBASIS
SPHERICAL=ON
REFERENCE=UHF
CHARGE=1,MULTIPLICITY=1
SCF_MAXCYC=30
PROPS=1
RDO=1
PRINT=1
COORDINATES=CARTESIAN)
H:Honly
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