data Denis
This commit is contained in:
parent
a1c4df8d82
commit
2ca637dfc5
146
CC_cc-pvdz_5mem.txt
Normal file
146
CC_cc-pvdz_5mem.txt
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@ -0,0 +1,146 @@
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===============
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Cyclopentadiene
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===============
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C 0.00000000 0.00000000 -2.33113051
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C 0.00000000 2.22209092 -0.56871188
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C 0.00000000 -2.22209092 -0.56871188
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C 0.00000000 1.38514451 1.83772922
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C 0.00000000 -1.38514451 1.83772922
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H 1.66130504 0.00000000 -3.56414299
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H -1.66130504 0.00000000 -3.56414299
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H 0.00000000 4.16550405 -1.18116624
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H 0.00000000 -4.16550405 -1.18116624
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H 0.00000000 2.54514584 3.51352303
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H 0.00000000 -2.54514584 3.51352303
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cc-pVDZ 100 BF
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Cfour
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HF -192.808319784581
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MP2 -193.471694583002 -0.663374798421
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CCSD -193.515557363805186 -0.707237579224683
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CC3 -193.544894006853781 -0.736574222273275
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CCSDT -193.544566492999309 -0.736246708418799
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CC4 -193.546686469127337 -0.738366684546823
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CCSDTQ
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=====
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Furan
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=====
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C 0.00000000 2.06365826 -0.60051250
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C 0.00000000 -2.06365826 -0.60051250
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C 0.00000000 1.35348578 1.86336416
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C 0.00000000 -1.35348578 1.86336416
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O 0.00000000 0.00000000 -2.13945332
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H 0.00000000 3.86337287 -1.53765695
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H 0.00000000 -3.86337287 -1.53765695
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H 0.00000000 2.59168789 3.47168051
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H 0.00000000 -2.59168789 3.47168051
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cc-pVDZ 90 BF
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Cfour
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HF -228.643312572484575
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MP2 -229.350762946309 -0.707450373824
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CCSD -229.378285257894248 -0.734972685409664
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CC3 -229.409042621239877 -0.765730048755297
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CCSDT -229.407644692870491 -0.764332120385917
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CC4 -229.410178829371802 -0.766866256888079
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CCSDTQ -229.409966781261375 -0.76665420877679
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Dalton
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HF -228.643312572485
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MP2 -229.3507629658025451
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CC2 -229.360495928343
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CCSD -229.3782852538
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CC3 -229.4090426487
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MRCC
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HF -228.6433125723933699
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MP2 -229.350762954683
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CCSD -229.37828519649 -0.734972624097
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CC3 -229.409042619076
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CCSDT -229.407644699645
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CC4 -229.410178825868
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CISD -229.260645347830
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CISDT -229.27741998
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=========
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Imidazole
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=========
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C 0.41662795 2.06006259 0.00000000
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C -1.52618386 -1.62343163 0.00000000
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C 1.04160471 -1.93007427 0.00000000
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N -1.90345764 0.94914956 0.00000000
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N 2.24215443 0.38083431 0.00000000
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H 0.65501634 4.07748278 0.00000000
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H -3.57500545 1.84103166 0.00000000
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H -3.06363894 -2.94559167 0.00000000
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H 2.08673940 -3.67001102 0.00000000
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cc-pVDZ 90 BF
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Cfour
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HF -224.835356714467
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MP2 -225.555786629729 -0.720429915262
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CCSD -225.579555600773460 -0.744198886306645
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CC3 -225.611468227039040 -0.776111512572204
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CCSDT -225.609907888416501 -0.774551173949665
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CC4 -225.612560996345906 -0.777204281879068
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CCSDTQ
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=======
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Pyrrole
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=======
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C 0.00000000 2.11924634 0.62676569
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C 0.00000000 -2.11924634 0.62676569
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C 0.00000000 1.34568862 -1.85506908
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C 0.00000000 -1.34568862 -1.85506908
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N 0.00000000 0.00000000 2.10934391
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H 0.00000000 0.00000000 4.00257355
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H 0.00000000 3.97648410 1.44830201
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H 0.00000000 -3.97648410 1.44830201
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H 0.00000000 2.56726559 -3.47837232
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H 0.00000000 -2.56726559 -3.47837232
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cc-pVDZ 95 BF
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Cfour
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HF -208.828614693633
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MP2 -209.524336644342 -0.695721950709
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CCSD -209.554327546276966 -0.725712852643528
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CC3 -209.584885457786328 -0.756270764152895
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CCSDT -209.583798415096226 -0.755183721462796
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CC4 -209.586191075800997 -0.757576382167585
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CCSDTQ
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=========
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Thiophene
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=========
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C 0.00000000 2.33342542 -0.09858421
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C 0.00000000 -2.33342542 -0.09858421
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C 0.00000000 1.34371718 -2.48297725
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C 0.00000000 -1.34371718 -2.48297725
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S 0.00000000 0.00000000 2.17250692
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H 0.00000000 4.29028016 0.44577296
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H 0.00000000 -4.29028016 0.44577296
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H 0.00000000 2.48760051 -4.16768392
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H 0.00000000 -2.48760051 -4.16768392
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cc-pVDZ 94 BF
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Cfour
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HF -551.321002444800
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MP2 -551.982490121638 -0.661487676839
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CCSD -552.015457778804375 -0.694455334004781
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CC3 -552.047270750728444 -0.726268305928940
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CCSDT -552.046137469176301 -0.725135024376793
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CC4 -552.048664989321765 -0.727662544525096
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CCSDTQ
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985
furan/cc-pvdz/CC/fura-gs-cc3.out
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985
furan/cc-pvdz/CC/fura-gs-cc3.out
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@ -0,0 +1,985 @@
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--invoking executable--
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/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xjoda
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*************************************************************************
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<<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>>
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<<< CCC CCC ||| CCC CCC >>>
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<<< CCC CCC ||| CCC CCC >>>
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<<< CCC CCC ||| CCC CCC >>>
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<<< CCC CCC ||| CCC CCC >>>
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<<< CCC CCC ||| CCC CCC >>>
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<<< CCCCCC CCCCCC ||| CCCCCC CCCCCC >>>
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*************************************************************************
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****************************************************************
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* CFOUR Coupled-Cluster techniques for Computational Chemistry *
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****************************************************************
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Department of Chemistry Institut fuer Physikalische Chemie
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University of Florida Universitaet Mainz
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Gainesville, FL 32611, USA D-55099 Mainz, Germany
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Department of Chemistry Fakultaet fuer Chemie und Biowiss.
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Johns Hopkins University Karlsruher Institut fuer Technologie
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Baltimore, MD 21218, USA D-76131 Karlsruhe, Germany
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Department of Chemistry Department of Physical Chemistry
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Southern Methodist University Eotvos Lorand University
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Dallas, TX 75275, USA H-1053 Budapest, Hungary
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Version 2.1
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nazare075.cluster
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Thu Oct 15 11:17:22 CEST 2020
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integer*8 version is running
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********************************************************************************
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* Input from ZMAT file *
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********************************************************************************
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Ketene -GS
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C 0.00000000 2.06365826 -0.60051250
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C 0.00000000 -2.06365826 -0.60051250
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C 0.00000000 1.35348578 1.86336416
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C 0.00000000 -1.35348578 1.86336416
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O 0.00000000 0.00000000 -2.13945332
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H 0.00000000 3.86337287 -1.53765695
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H 0.00000000 -3.86337287 -1.53765695
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H 0.00000000 2.59168789 3.47168051
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H 0.00000000 -2.59168789 3.47168051
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*CFOUR(COORD=CARTESIAN,UNITS=BOHR
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MEMORY=100,MEM_UNIT=GB,CC_PROG=NCC
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FROZEN_CORE=1
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CALC=CC3,BASIS=PVDZ
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SCF_CONV=9,CC_CONV=7,ESTATE_MAXCYC=80)
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********************************************************************************
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-------------------------------------------------------------------
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CFOUR Control Parameters
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-------------------------------------------------------------------
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External Internal Value Units
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Name Name
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-------------------------------------------------------------------
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ABCDTYPE IABCDT STANDARD [ 0] ***
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ANHARMONIC IANHAR OFF [ 0] ***
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ANH_ALGORIT IANALG STANDARD [ 0] ***
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ANH_DERIVAT IANDER SECOND [ 1] ***
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ANH_MODE ANHMOD VIBRATION [ 0] ***
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ANH_STEPSIZ ICUBST 50000 x 10-6
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ANH_SYMMETR IANHSM ABELIAN [ 0] ***
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AO_LADDERS IAOLAD SINGLEPASS [ 1] ***
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AV_SCF IAVSCF OFF [ 0] ***
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BASIS IBASIS PVDZ [ 13] ***
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BOTHVECTORS BOTHVC OFF [ 0] ***
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BOX_POTENT IPIAB OFF [ 0] ***
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BREIT IBREIT OFF [ 0] ***
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BRUCK_CONV IBRTOL 10D- 4 ***
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BRUECKNER IBRKNR OFF [ 0] ***
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BUFFERSIZE IBUFFS 4096 ***
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CACHE_RECS ICHREC 10 ***
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CALCLEVEL ICLLVL CC3 [ 32] ***
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CCORBOPT ICCORB OFF [ 0] x 0.01
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CC_CONV ICCCNV 10D- 7 ***
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CC_EXPORDER ICCEOR 5 ***
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CC_EXTRAPOL ICCEXT DIIS [ 1] ***
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CC_GUESS ICCGES MP2 [ 0] ***
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CC_MAXCYC ICCCYC 100 cycles
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CC_PROGRAM ICCPRO NCC [ 5] ***
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CHARGE ICHRGE 0 ***
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CHOLESKY ICHOLE OFF [ 0] ***
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CIS_CONV ICISTL 5 ***
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COMM_SIZE IPSIZE *** ***
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CONSTANT ICONST OLD [ 1] ***
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CONTINUUM ICONTU NONE [ 0] ***
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CONTRACTION ICNTYP GENERAL [ 1] ***
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COORDINATES ICOORD CARTESIAN [ 1] ***
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CPHF_CONVER ICPHFT 10D- 16 ***
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CPHF_MAXCYC ICPHFC 64 cycles
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CUBIC ICUBIC OFF [ 0] ***
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CURVILINEAR ICURVY OFF [ 0] ***
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DBOC IDBOC OFF [ 0] ***
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DCT IDCT OFF [ 0] ***
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DERIV_LEV IDRLVL ZERO [ 0] ***
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DEVMEM_SIZE IDVMEM ********* MByte
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DIAG_MRCC IEOMST 10D- 0 ***
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DIFF_TYPE IDIFTY RELAXED [ 0] ***
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DIRECT IDIRCT OFF [ 0] ***
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DROPMO IDRPMO NONE
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ECP IECP OFF [ 0] ***
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EIGENVECTOR IVEC 1 ***
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EL_ANHARM IELANH OFF [ 0] ***
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EOMFOLLOW IEOMSR ENERGY [ 0] ***
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EOMIP IEOMIP OFF [ 0] ***
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EOMLEVEL HBARFM SAME [ 0] ***
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EOM_MRCC IMRCCE NEW [ 1] ***
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EOM_NONIT EOMNON OFF [ 0] ***
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EOM_NSING IEOMSI 10D- 0 ***
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EOM_NSTATES IMRCCD DAVIDSON [ 0] ***
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EOM_NTRIP IEOMTR 10D- 0 ***
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EOM_ORDER IEXORD ENERGY [ 0] ***
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EOM_PROPSTA IEOMST 0 ***
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ESTATE_CONV IEXTOL 10D- 5 ***
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ESTATE_DIAG IEXDIG ITERATIVE [ 0] ***
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ESTATE_LOCK IESLOC ON [ 1] ***
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ESTATE_MAXC IEXMXC 80 ***
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ESTATE_PROP IEXPRP OFF [ 0] ***
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EVAL_HESS IRECAL 0 # of cyc.
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EXCITATION IEXCIT 0 ***
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EXCITE IEXCIT NONE [ 0] ***
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EXTERN_POT IEXPOT OFF [ 0] ***
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FCGRADNEW IFCGNW OFF [ 0] ***
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FC_FIELD IFINFC 0 x 10-6
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FD_CALTYPE IFDCAL GRADONLY [ 0] ***
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FD_PROJECT IFDPRJ OFF [ 1] ***
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FD_STEPSIZE IDISFD 0 10-4 bohr
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FD_USEGROUP IFDGRP FULL [ 0] ***
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FILE_RECSIZ IFLREC 4096 words
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FINITE_PERT IFIPER 0 x 10-6
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FIXGEOM IFIXGM OFF [ 0] ***
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FOCK IFOCK AO [ 1] ***
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FREQ_ALGORI IVIALG STANDARD [ 0] ***
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FROZEN_CORE IFROCO ON [ 1] ***
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GAMMA_ABCD IGABCD STORE [ 0] ***
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GAMMA_ABCI IGABCI STORE [ 0] ***
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GENBAS_1 IGNBS1 0 ***
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GENBAS_2 IGNBS2 0 ***
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GENBAS_3 IGNBS3 0 ***
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GENBAS_4 IGNBS4 0 ***
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GEO_CONV ICONTL 5 H/bohr
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GEO_MAXCYC IOPTCY 50 ***
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GEO_MAXSTEP IMXSTP 300 millibohr
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GEO_METHOD INR SINGLE_POINT[ 5] ***
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GIAO IGIAO OFF [ 1] ***
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GIMIC IGIMIC OFF [ 0] ***
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GRID IGRID OFF [ 0] ***
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GRID_ALGO IGALGO SERIAL [ 0] ***
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GUESS IGUESS MOREAD [ 0] ***
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HBAR IHBAR OFF [ 0] ***
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HESS_TYPE IHESTP SCF [ 0] ***
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HF2_FILE IHF2Fl USE [ 1] ***
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HFSTABILITY ISTABL OFF [ 0] ***
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INCORE INCORE OFF [ 0] ***
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INPUT_MRCC IMRCC ON [ 1] ***
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INTEGRALS INTTYP VMOL [ 1] ***
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JODA_PRINT IJPRNT 0 ***
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KEYWORD_OUT IDMPKW NO [ 0] ***
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LINDEP_TOL ILINDP 8 ***
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LINEQ_CONV IZTACN 10D- 7 cycles
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LINEQ_EXPOR ILMAXD 5 ***
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LINEQ_MAXCY ILMAXC 100 ***
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LINEQ_TYPE ILTYPE DIIS [ 1] ***
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LOCK_ORBOCC ILOCOC OFF [ 0] ***
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MEMORY_SIZE IMEMSZ ********* words
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MEM_UNIT IMEMU GB [ 3] ***
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MRCC IMRCCC OFF [ 0] ***
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||||
MULTIPLICTY IMULTP 1 ***
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||||
NACOUPLING IVCOUP OFF [ 0] ***
|
||||
NEGEVAL IDIE ABORT [ 0] ***
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||||
NEWNORM INEWNO OFF [ 0] ***
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||||
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 0 ***
|
||||
PROPS IPROPS OFF [ 0] ***
|
||||
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 OFF [ 0] ***
|
||||
REDUCE_REPR REDREP Ir [ 0] ***
|
||||
REFERENCE IREFNC RHF [ 0] ***
|
||||
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- 9 ***
|
||||
SCF_DAMPING IDAMP 0 x 10-3
|
||||
SCF_EXPORDE IRPPOR 6 ***
|
||||
SCF_EXPSTAR IRPPLS 8 ***
|
||||
SCF_EXTRAPO IRPP ON [ 1] ***
|
||||
SCF_MAXCYC ISCFCY 150 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 ON [ 1] ***
|
||||
T4_EXTRAPOL IT4EXP OFF [ 0] ***
|
||||
TAMP_SUM IEVERY 5 ***
|
||||
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 BOHR [ 1] ***
|
||||
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 FULL/PARTIAL[ 0] ***
|
||||
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, 9 atoms read from ZMAT.
|
||||
Rotational constants (in cm-1):
|
||||
0.1567470279 0.3098953647 0.3171773090
|
||||
Rotational constants (in MHz):
|
||||
4699.1583347524 9290.4306132155 9508.7378403410
|
||||
********************************************************************************
|
||||
The full molecular point group is C2v .
|
||||
The largest Abelian subgroup of the full molecular point group is C2v .
|
||||
The computational point group is C2v .
|
||||
********************************************************************************
|
||||
|
||||
|
||||
----------------------------------------------------------------
|
||||
Coordinates used in calculation (QCOMP)
|
||||
----------------------------------------------------------------
|
||||
Z-matrix Atomic Coordinates (in bohr)
|
||||
Symbol Number X Y Z
|
||||
----------------------------------------------------------------
|
||||
C 6 0.00000000 -2.06365826 0.60031230
|
||||
C 6 0.00000000 2.06365826 0.60031230
|
||||
C 6 0.00000000 -1.35348578 -1.86356436
|
||||
C 6 0.00000000 1.35348578 -1.86356436
|
||||
O 8 0.00000000 0.00000000 2.13925312
|
||||
H 1 0.00000000 -3.86337287 1.53745675
|
||||
H 1 0.00000000 3.86337287 1.53745675
|
||||
H 1 0.00000000 -2.59168789 -3.47188071
|
||||
H 1 0.00000000 2.59168789 -3.47188071
|
||||
----------------------------------------------------------------
|
||||
|
||||
Interatomic distance matrix (Angstroms)
|
||||
|
||||
C C C C O
|
||||
[ 1] [ 2] [ 3] [ 4] [ 5]
|
||||
C [ 1] 0.00000
|
||||
C [ 2] 2.18408 0.00000
|
||||
C [ 3] 1.35691 2.22931 0.00000
|
||||
C [ 4] 2.22931 1.35691 1.43247 0.00000
|
||||
O [ 5] 1.36226 1.36226 2.23601 2.23601 0.00000
|
||||
H [ 6] 1.07375 3.17541 2.23677 3.29549 2.06906
|
||||
H [ 7] 3.17541 1.07375 3.29549 2.23677 2.06906
|
||||
H [ 8] 2.17295 3.27299 1.07409 2.25451 3.27071
|
||||
H [ 9] 3.27299 2.17295 2.25451 1.07409 3.27071
|
||||
|
||||
H H H H
|
||||
[ 6] [ 7] [ 8] [ 9]
|
||||
H [ 6] 0.00000
|
||||
H [ 7] 4.08882 0.00000
|
||||
H [ 8] 2.73491 4.32378 0.00000
|
||||
H [ 9] 4.32378 2.73491 2.74292 0.00000
|
||||
rotcon2
|
||||
Rotational constants (in cm-1):
|
||||
0.1567470279 0.3098953647 0.3171773090
|
||||
Rotational constants (in MHz):
|
||||
4699.1583347524 9290.4306132155 9508.7378403410
|
||||
There are 5 frozen-core orbitals.
|
||||
There are 90 basis functions.
|
||||
@GEOPT-W, Archive file not created for single-point calculation.
|
||||
@CHECKOUT-I, Total execution time (CPU/WALL): 0.12/ 1.28 seconds.
|
||||
--executable xjoda finished with status 0 in 1.76 seconds (walltime).
|
||||
--invoking executable--
|
||||
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/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) ***
|
||||
Ketene -GS
|
||||
5 2 X Y 0.10E-08 0 0
|
||||
9999.00 3.00
|
||||
6.00000000 1 3 1 1 1
|
||||
C #1 0.000000000000000 -2.063658260000000 0.600312302999175
|
||||
9 3
|
||||
6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004
|
||||
0.000000000000000E+000
|
||||
1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003
|
||||
0.000000000000000E+000
|
||||
228.000000000000 2.707700000000000E-002 -5.725000000000000E-003
|
||||
0.000000000000000E+000
|
||||
64.7100000000000 0.101718000000000 -2.331200000000000E-002
|
||||
0.000000000000000E+000
|
||||
21.0600000000000 0.274740000000000 -6.395500000000000E-002
|
||||
0.000000000000000E+000
|
||||
7.49500000000000 0.448564000000000 -0.149981000000000
|
||||
0.000000000000000E+000
|
||||
2.79700000000000 0.285074000000000 -0.127262000000000
|
||||
0.000000000000000E+000
|
||||
0.521500000000000 1.520400000000000E-002 0.544529000000000
|
||||
0.000000000000000E+000
|
||||
0.159600000000000 -3.191000000000000E-003 0.580496000000000
|
||||
1.00000000000000
|
||||
4 2
|
||||
9.43900000000000 3.810900000000000E-002 0.000000000000000E+000
|
||||
2.00200000000000 0.209480000000000 0.000000000000000E+000
|
||||
0.545600000000000 0.508557000000000 0.000000000000000E+000
|
||||
0.151700000000000 0.468842000000000 1.00000000000000
|
||||
1 1
|
||||
0.550000000000000 1.00000000000000
|
||||
6.00000000 1 3 1 1 1
|
||||
C #2 0.000000000000000 -1.353485780000000 -1.863564357000825
|
||||
9 3
|
||||
6665.00000000000 6.920000000000000E-004 -1.460000000000000E-004
|
||||
0.000000000000000E+000
|
||||
1000.00000000000 5.329000000000000E-003 -1.154000000000000E-003
|
||||
0.000000000000000E+000
|
||||
228.000000000000 2.707700000000000E-002 -5.725000000000000E-003
|
||||
0.000000000000000E+000
|
||||
64.7100000000000 0.101718000000000 -2.331200000000000E-002
|
||||
0.000000000000000E+000
|
||||
21.0600000000000 0.274740000000000 -6.395500000000000E-002
|
||||
0.000000000000000E+000
|
||||
7.49500000000000 0.448564000000000 -0.149981000000000
|
||||
0.000000000000000E+000
|
||||
2.79700000000000 0.285074000000000 -0.127262000000000
|
||||
0.000000000000000E+000
|
||||
0.521500000000000 1.520400000000000E-002 0.544529000000000
|
||||
0.000000000000000E+000
|
||||
0.159600000000000 -3.191000000000000E-003 0.580496000000000
|
||||
1.00000000000000
|
||||
4 2
|
||||
9.43900000000000 3.810900000000000E-002 0.000000000000000E+000
|
||||
2.00200000000000 0.209480000000000 0.000000000000000E+000
|
||||
0.545600000000000 0.508557000000000 0.000000000000000E+000
|
||||
0.151700000000000 0.468842000000000 1.00000000000000
|
||||
1 1
|
||||
0.550000000000000 1.00000000000000
|
||||
8.00000000 1 3 1 1 1
|
||||
O #3 0.000000000000000 0.000000000000000 2.139253122999175
|
||||
9 3
|
||||
11720.0000000000 7.100000000000000E-004 -1.600000000000000E-004
|
||||
0.000000000000000E+000
|
||||
1759.00000000000 5.470000000000000E-003 -1.263000000000000E-003
|
||||
0.000000000000000E+000
|
||||
400.800000000000 2.783700000000000E-002 -6.267000000000000E-003
|
||||
0.000000000000000E+000
|
||||
113.700000000000 0.104800000000000 -2.571600000000000E-002
|
||||
0.000000000000000E+000
|
||||
37.0300000000000 0.283062000000000 -7.092400000000000E-002
|
||||
0.000000000000000E+000
|
||||
13.2700000000000 0.448719000000000 -0.165411000000000
|
||||
0.000000000000000E+000
|
||||
5.02500000000000 0.270952000000000 -0.116955000000000
|
||||
0.000000000000000E+000
|
||||
1.01300000000000 1.545800000000000E-002 0.557368000000000
|
||||
0.000000000000000E+000
|
||||
0.302300000000000 -2.585000000000000E-003 0.572759000000000
|
||||
1.00000000000000
|
||||
4 2
|
||||
17.7000000000000 4.301800000000000E-002 0.000000000000000E+000
|
||||
3.85400000000000 0.228913000000000 0.000000000000000E+000
|
||||
1.04600000000000 0.508728000000000 0.000000000000000E+000
|
||||
0.275300000000000 0.460531000000000 1.00000000000000
|
||||
1 1
|
||||
1.18500000000000 1.00000000000000
|
||||
1.00000000 1 2 1 1
|
||||
H #4 0.000000000000000 -3.863372870000000 1.537456752999175
|
||||
4 2
|
||||
13.0100000000000 1.968500000000000E-002 0.000000000000000E+000
|
||||
1.96200000000000 0.137977000000000 0.000000000000000E+000
|
||||
0.444600000000000 0.478148000000000 0.000000000000000E+000
|
||||
0.122000000000000 0.501240000000000 1.00000000000000
|
||||
1 1
|
||||
0.727000000000000 1.00000000000000
|
||||
1.00000000 1 2 1 1
|
||||
H #5 0.000000000000000 -2.591687890000000 -3.471880707000825
|
||||
4 2
|
||||
13.0100000000000 1.968500000000000E-002 0.000000000000000E+000
|
||||
1.96200000000000 0.137977000000000 0.000000000000000E+000
|
||||
0.444600000000000 0.478148000000000 0.000000000000000E+000
|
||||
0.122000000000000 0.501240000000000 1.00000000000000
|
||||
1 1
|
||||
0.727000000000000 1.00000000000000
|
||||
FINISH
|
||||
|
||||
********************************************************************************
|
||||
ONE- AND TWO-ELECTRON INTEGRALS OVER SYMMETRY-ADAPTED AOS ARE CALCULATED.
|
||||
|
||||
SPHERICAL HARMONICS ARE USED.
|
||||
|
||||
INTEGRALS LESS THAN 0.10E-13 ARE NEGLECTED.
|
||||
|
||||
NUCLEAR REPULSION ENERGY : 161.1082297788 A.U.
|
||||
@MOLECU-I, ONE ELECTRON INTEGRALS (CPU/WALL): 0.02/ 0.03 SECONDS.
|
||||
@TWOEL-I, 325108 INTEGRALS OF SYMMETRY TYPE I I I I
|
||||
@TWOEL-I, 908743 INTEGRALS OF SYMMETRY TYPE I J I J
|
||||
@TWOEL-I, 490042 INTEGRALS OF SYMMETRY TYPE I I J J
|
||||
@TWOEL-I, 460725 INTEGRALS OF SYMMETRY TYPE I J K L
|
||||
@TWOEL-I, TOTAL NUMBER OF 2-E INTEGRALS 2184618.
|
||||
@MOLECU-I, TWO ELECTRON INTEGRALS (CPU/WALL): 1.44/ 1.44 SECONDS.
|
||||
@CHECKOUT-I, Total execution time (CPU/WALL): 1.47/ 1.49 seconds.
|
||||
|
||||
Running with 20 threads/proc
|
||||
|
||||
--executable xvmol finished with status 0 in 1.98 seconds (walltime).
|
||||
--invoking executable--
|
||||
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvmol2ja
|
||||
@GETMEM-I, Allocated 95367 MB of main memory.
|
||||
@CHECKOUT-I, Total execution time (CPU/WALL): 0.06/ 0.02 seconds.
|
||||
--executable xvmol2ja finished with status 0 in 0.50 seconds (walltime).
|
||||
--invoking executable--
|
||||
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvscf
|
||||
There are 90 functions in the AO basis.
|
||||
|
||||
There are 4 irreducible representations.
|
||||
|
||||
Irrep # of functions
|
||||
1 35
|
||||
2 13
|
||||
3 31
|
||||
4 11
|
||||
|
||||
|
||||
Parameters for SCF calculation:
|
||||
SCF reference function: RHF
|
||||
Maximum number of iterations: 150
|
||||
Full symmetry point group: C2v
|
||||
Computational point group: C2v
|
||||
Initial density matrix: MOREAD
|
||||
SCF convergence tolerance: 10**(- 9)
|
||||
DIIS convergence acceleration: ON
|
||||
Latest start for DIIS: 8
|
||||
DIIS order: 6
|
||||
|
||||
Memory information: 341888 words required.
|
||||
Fock matrices are constructed from AO integral file.
|
||||
@GETMEM-I, Allocated 2 MB of main memory.
|
||||
Initialization and symmetry analysis required 0.001 seconds.
|
||||
|
||||
@INITGES-I, Occupancies from core Hamiltonian:
|
||||
|
||||
Alpha population by irrep: 9 2 6 1
|
||||
Beta population by irrep: 9 2 6 1
|
||||
|
||||
|
||||
total no. of electrons in initial guess : 0.000000000000000E+000
|
||||
--------------------------------------------------------------------
|
||||
Iteration Total Energy Largest Density Difference
|
||||
--------------------------------------------------------------------
|
||||
0 161.108229778788910 0.0000000000D+00
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
1 -196.263249175407992 0.1098182460D+02
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
2 -179.889864626336106 0.1675780025D+02
|
||||
current occupation vector
|
||||
9 1 7 1
|
||||
9 1 7 1
|
||||
3 -180.580457259652945 0.1772125138D+02
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
4 -162.771013663095033 0.1566999730D+02
|
||||
current occupation vector
|
||||
8 2 7 1
|
||||
8 2 7 1
|
||||
5 -169.943224465301597 0.1454729382D+02
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
6 -160.269967975315780 0.1454634919D+02
|
||||
current occupation vector
|
||||
8 3 6 1
|
||||
8 3 6 1
|
||||
7 -168.828658617537684 0.1395077743D+02
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
8 -160.232275948463297 0.1395068492D+02
|
||||
current occupation vector
|
||||
8 3 6 1
|
||||
8 3 6 1
|
||||
9 -209.746508446745025 0.5520995458D+01
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
10 -228.180230304181549 0.2015536648D+01
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
11 -228.454713327495682 0.6531384936D+00
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
12 -228.600329261507483 0.3196758217D+00
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
13 -228.637509917234041 0.7498321731D-01
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
14 -228.642938164599826 0.5250342791D-01
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
15 -228.643241982659248 0.9795506231D-02
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
16 -228.643308522550143 0.3593200395D-02
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
17 -228.643312517846056 0.1473098013D-02
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
18 -228.643312570337258 0.1244041229D-03
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
19 -228.643312572356052 0.2423484470D-04
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
20 -228.643312572476049 0.5414751593D-05
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
21 -228.643312572485769 0.2003507219D-05
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
22 -228.643312572485598 0.8833300562D-06
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
23 -228.643312572484461 0.3139636784D-06
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
24 -228.643312572486110 0.4136764657D-06
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
25 -228.643312572485542 0.9839839787D-07
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
26 -228.643312572486622 0.1838835018D-07
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
27 -228.643312572484007 0.3228508794D-08
|
||||
current occupation vector
|
||||
9 2 6 1
|
||||
9 2 6 1
|
||||
|
||||
SCF has converged.
|
||||
|
||||
Density matrix saved to file den.dat
|
||||
total electron number: 36.0000000000000
|
||||
E(SCF)= -228.643312572484575 0.7981584282D-09
|
||||
|
||||
Eigenvector printing suppressed.
|
||||
|
||||
@PUTMOS-I, Writing converged MOs to NEWMOS.
|
||||
@PUTMOS-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3
|
||||
@PUTMOS-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1
|
||||
@PUTMOS-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3
|
||||
@PUTMOS-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3
|
||||
@PUTFOCK-I, Writing converged Fock matrix to NEWFOCK.
|
||||
@PUTFOCK-I, Symmetry 1 Full Blocks 8 Partial Blocksize 3
|
||||
@PUTFOCK-I, Symmetry 2 Full Blocks 3 Partial Blocksize 1
|
||||
@PUTFOCK-I, Symmetry 3 Full Blocks 7 Partial Blocksize 3
|
||||
@PUTFOCK-I, Symmetry 4 Full Blocks 2 Partial Blocksize 3
|
||||
|
||||
|
||||
|
||||
ORBITAL EIGENVALUES (ALPHA) (1H = 27.2113834 eV)
|
||||
|
||||
MO # E(hartree) E(eV) FULLSYM COMPSYM
|
||||
---- -------------------- -------------------- ------- ---------
|
||||
1 1 -20.6219765861 -561.1525113512 A1 A1 (1)
|
||||
2 49 -11.2892088103 -307.1949892207 B2 B2 (3)
|
||||
3 2 -11.2891634657 -307.1937553315 A1 A1 (1)
|
||||
4 3 -11.2328159068 -305.6604603025 A1 A1 (1)
|
||||
5 50 -11.2318729764 -305.6348018622 B2 B2 (3)
|
||||
6 4 -1.4574476329 -39.6591663239 A1 A1 (1)
|
||||
7 5 -1.0834872588 -29.4831872086 A1 A1 (1)
|
||||
8 51 -1.0036038078 -27.3094479952 B2 B2 (3)
|
||||
9 52 -0.8050606676 -21.9068144851 B2 B2 (3)
|
||||
10 6 -0.7793049296 -21.2059652251 A1 A1 (1)
|
||||
11 7 -0.7372159421 -20.0606656495 A1 A1 (1)
|
||||
12 36 -0.6283416633 -17.0980459063 B1 B1 (2)
|
||||
13 53 -0.6064452640 -16.5022145907 B2 B2 (3)
|
||||
14 54 -0.5741889664 -15.6244761082 B2 B2 (3)
|
||||
15 8 -0.5622006055 -15.2982562239 A1 A1 (1)
|
||||
16 9 -0.5366322238 -14.6025051862 A1 A1 (1)
|
||||
17 37 -0.3944127682 -10.7325170532 B1 B1 (2)
|
||||
18 80 -0.3173264428 -8.6348914980 A2 A2 (4)
|
||||
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
|
||||
19 38 0.1616454919 4.3985974562 B1 B1 (2)
|
||||
20 10 0.2028007990 5.5184902966 A1 A1 (1)
|
||||
21 55 0.2259953076 6.1496449623 B2 B2 (3)
|
||||
22 11 0.2331452351 6.3442043789 A1 A1 (1)
|
||||
23 81 0.2346526075 6.3852220682 A2 A2 (4)
|
||||
24 56 0.2409072580 6.5554197617 B2 B2 (3)
|
||||
25 12 0.3379830583 9.1969865830 A1 A1 (1)
|
||||
26 57 0.3670668300 9.9883962435 B2 B2 (3)
|
||||
27 13 0.4400792390 11.9751648999 A1 A1 (1)
|
||||
28 58 0.5035354267 13.7018955503 B2 B2 (3)
|
||||
29 14 0.5796551077 15.7732173745 A1 A1 (1)
|
||||
30 59 0.6027649445 16.4020680057 B2 B2 (3)
|
||||
31 39 0.6720867908 18.2884113425 B1 B1 (2)
|
||||
32 15 0.6949257331 18.9098905590 A1 A1 (1)
|
||||
33 60 0.7033703399 19.1396799905 B2 B2 (3)
|
||||
34 82 0.7176012567 19.5269229246 A2 A2 (4)
|
||||
35 61 0.7543801794 20.5277282917 B2 B2 (3)
|
||||
36 40 0.7622869649 20.7428828633 B1 B1 (2)
|
||||
37 16 0.7651070466 20.8196211868 A1 A1 (1)
|
||||
38 17 0.7917408050 21.5443625978 A1 A1 (1)
|
||||
39 83 0.8438632537 22.9626865338 A2 A2 (4)
|
||||
40 62 0.8844205187 24.0663058221 B2 B2 (3)
|
||||
41 18 0.9187910190 25.0015746820 A1 A1 (1)
|
||||
42 19 0.9547555380 25.9802189979 A1 A1 (1)
|
||||
43 63 0.9634112815 26.2157537519 B2 B2 (3)
|
||||
44 64 1.0592164869 28.8227459274 B2 B2 (3)
|
||||
45 41 1.0743328454 29.2340829566 B1 B1 (2)
|
||||
46 20 1.1352329173 30.8912581602 A1 A1 (1)
|
||||
47 65 1.1904894416 32.3948646279 B2 B2 (3)
|
||||
48 21 1.1908922750 32.4058262839 A1 A1 (1)
|
||||
49 42 1.2129419174 33.0058275576 B1 B1 (2)
|
||||
50 66 1.2581407748 34.2357509943 B2 B2 (3)
|
||||
51 84 1.2921641151 35.1615731515 A2 A2 (4)
|
||||
52 22 1.2994001068 35.3584744953 A1 A1 (1)
|
||||
53 43 1.3116428673 35.6916169462 B1 B1 (2)
|
||||
54 85 1.3649569984 37.1423682072 A2 A2 (4)
|
||||
55 44 1.5283489789 41.5884900335 B1 B1 (2)
|
||||
56 23 1.5439841774 42.0139454134 A1 A1 (1)
|
||||
57 67 1.5691624192 42.6990802047 B2 B2 (3)
|
||||
58 68 1.5969806595 43.4560530082 B2 B2 (3)
|
||||
59 24 1.7377154792 47.2856421455 A1 A1 (1)
|
||||
60 69 1.7438095776 47.4514709939 B2 B2 (3)
|
||||
61 86 1.7443895833 47.4672537511 A2 A2 (4)
|
||||
62 25 1.7729617500 48.2447419337 A1 A1 (1)
|
||||
63 45 1.8384391578 50.0264727818 B1 B1 (2)
|
||||
64 26 1.8727560698 50.9602834298 A1 A1 (1)
|
||||
65 46 1.9574193824 53.2640892885 B1 B1 (2)
|
||||
66 70 1.9863618073 54.0516527104 B2 B2 (3)
|
||||
67 71 2.0036624844 54.5224280672 B2 B2 (3)
|
||||
68 87 2.0489211710 55.7539795407 A2 A2 (4)
|
||||
69 27 2.0703324397 56.3366097828 A1 A1 (1)
|
||||
70 88 2.1357719213 58.1173086059 A2 A2 (4)
|
||||
71 28 2.1641427105 58.8893170284 A1 A1 (1)
|
||||
72 72 2.1880643996 59.5402592802 B2 B2 (3)
|
||||
73 47 2.1914898441 59.6334703659 B1 B1 (2)
|
||||
74 29 2.2271655184 60.6042548161 A1 A1 (1)
|
||||
75 73 2.2977715809 62.5255434529 B2 B2 (3)
|
||||
76 30 2.3793504210 64.7454165492 A1 A1 (1)
|
||||
77 89 2.5107047412 68.3197493175 A2 A2 (4)
|
||||
78 74 2.5407172731 69.1364318293 B2 B2 (3)
|
||||
79 75 2.6586433664 72.3453639681 B2 B2 (3)
|
||||
80 31 2.6718877167 72.7057610618 A1 A1 (1)
|
||||
81 32 2.8267951805 76.9210074510 A1 A1 (1)
|
||||
82 76 2.9419209269 80.0537382753 B2 B2 (3)
|
||||
83 77 2.9853767071 81.2362301695 B2 B2 (3)
|
||||
84 33 3.0013526923 81.6709588287 A1 A1 (1)
|
||||
85 48 3.2421725037 88.2239990462 B1 B1 (2)
|
||||
86 90 3.2857682253 89.4102989431 A2 A2 (4)
|
||||
87 34 3.4838249547 94.7996965407 A1 A1 (1)
|
||||
88 78 3.6959298762 100.5713648809 B2 B2 (3)
|
||||
89 79 3.7700022467 102.5869765541 B2 B2 (3)
|
||||
90 35 3.8341979240 104.3338297409 A1 A1 (1)
|
||||
|
||||
|
||||
VSCF finished.
|
||||
|
||||
@CHECKOUT-I, Total execution time (CPU/WALL): 4.37/ 0.93 seconds.
|
||||
--executable xvscf finished with status 0 in 1.40 seconds (walltime).
|
||||
--invoking executable--
|
||||
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xvtran
|
||||
@GETMEM-I, Allocated 95367 MB of main memory.
|
||||
Full RHF integral transformation
|
||||
The following 5 MOs will be dropped:
|
||||
1 2 3 12 13
|
||||
There are 85 active molecular orbitals.
|
||||
Transformation of IIII integrals :
|
||||
1 pass through the AO integral file was required.
|
||||
325108 AO integrals were read.
|
||||
240883 MO integrals were written to HF2.
|
||||
Transformation of IIJJ integrals :
|
||||
1 pass through the AO integral file was required.
|
||||
490042 AO integrals were read.
|
||||
386877 MO integrals were written to HF2.
|
||||
Transformation of IJIJ integrals :
|
||||
1 pass through the AO integral file was required.
|
||||
908743 AO integrals were read.
|
||||
712509 MO integrals were written to HF2.
|
||||
Transformation of IJKL integrals :
|
||||
1 pass through the AO integral file was required.
|
||||
460725 AO integrals were read.
|
||||
398112 MO integrals were written to HF2.
|
||||
Summary of active molecular orbitals:
|
||||
------------------------------------------------------------------------
|
||||
|
||||
Index Eigenvalue Symmetry Index Eigenvalue Symmetry
|
||||
------------------------------------------------------------------------
|
||||
1 -1.4574476 1 44 1.2129419 2
|
||||
2 -1.0834873 1 45 1.3116429 2
|
||||
3 -0.7793049 1 46 1.5283490 2
|
||||
4 -0.7372159 1 47 1.8384392 2
|
||||
5 -0.5622006 1 48 1.9574194 2
|
||||
6 -0.5366322 1 49 2.1914898 2
|
||||
7 -0.6283417 2 50 3.2421725 2
|
||||
8 -0.3944128 2 51 0.2259953 3
|
||||
9 -1.0036038 3 52 0.2409073 3
|
||||
10 -0.8050607 3 53 0.3670668 3
|
||||
11 -0.6064453 3 54 0.5035354 3
|
||||
12 -0.5741890 3 55 0.6027649 3
|
||||
13 -0.3173264 4 56 0.7033703 3
|
||||
14 0.2028008 1 57 0.7543802 3
|
||||
15 0.2331452 1 58 0.8844205 3
|
||||
16 0.3379831 1 59 0.9634113 3
|
||||
17 0.4400792 1 60 1.0592165 3
|
||||
18 0.5796551 1 61 1.1904894 3
|
||||
19 0.6949257 1 62 1.2581408 3
|
||||
20 0.7651070 1 63 1.5691624 3
|
||||
21 0.7917408 1 64 1.5969807 3
|
||||
22 0.9187910 1 65 1.7438096 3
|
||||
23 0.9547555 1 66 1.9863618 3
|
||||
24 1.1352329 1 67 2.0036625 3
|
||||
25 1.1908923 1 68 2.1880644 3
|
||||
26 1.2994001 1 69 2.2977716 3
|
||||
27 1.5439842 1 70 2.5407173 3
|
||||
28 1.7377155 1 71 2.6586434 3
|
||||
29 1.7729618 1 72 2.9419209 3
|
||||
30 1.8727561 1 73 2.9853767 3
|
||||
31 2.0703324 1 74 3.6959299 3
|
||||
32 2.1641427 1 75 3.7700022 3
|
||||
33 2.2271655 1 76 0.2346526 4
|
||||
34 2.3793504 1 77 0.7176013 4
|
||||
35 2.6718877 1 78 0.8438633 4
|
||||
36 2.8267952 1 79 1.2921641 4
|
||||
37 3.0013527 1 80 1.3649570 4
|
||||
38 3.4838250 1 81 1.7443896 4
|
||||
39 3.8341979 1 82 2.0489212 4
|
||||
40 0.1616455 2 83 2.1357719 4
|
||||
41 0.6720868 2 84 2.5107047 4
|
||||
42 0.7622870 2 85 3.2857682 4
|
||||
43 1.0743328 2
|
||||
------------------------------------------------------------------------
|
||||
-1.45744763288719 -1.08348725881441 -0.779304929609897
|
||||
-0.737215942115339 -0.562200605497301 -0.536632223783724
|
||||
-0.628341663300699 -0.394412768193209 -1.00360380778026
|
||||
-0.805060667553655 -0.606445264032669 -0.574188966380078
|
||||
-0.317326442801090 0.202800799044599 0.233145235052782
|
||||
0.337983058334004 0.440079239041159 0.579655107669000
|
||||
0.694925733138531 0.765107046589679 0.791740804983910
|
||||
0.918791018982032 0.954755538003189 1.13523291727329
|
||||
1.19089227502871 1.29940010677049 1.54398417735024
|
||||
1.73771547923282 1.77296175003401 1.87275606979175
|
||||
2.07033243972521 2.16414271052282 2.22716551838589
|
||||
2.37935042101669 2.67188771673553 2.82679518054224
|
||||
3.00135269229820 3.48382495469438 3.83419792398046
|
||||
0.161645491943529 0.672086790797680 0.762286964920328
|
||||
1.07433284544462 1.21294191744913 1.31164286730943
|
||||
1.52834897888630 1.83843915784915 1.95741938237798
|
||||
2.19148984413109 3.24217250366571 0.225995307622873
|
||||
0.240907258015995 0.367066829963131 0.503535426659975
|
||||
0.602764944529835 0.703370339875812 0.754380179426906
|
||||
0.884420518732559 0.963411281466499 1.05921648685572
|
||||
1.19048944155892 1.25814077480321 1.56916241916196
|
||||
1.59698065950503 1.74380957764511 1.98636180732934
|
||||
2.00366248439902 2.18806439955680 2.29777158087759
|
||||
2.54071727310046 2.65864336644143 2.94192092693438
|
||||
2.98537670707142 3.69592987620463 3.77000224671010
|
||||
0.234652607487977 0.717601256707210 0.843863253708071
|
||||
1.29216411509331 1.36495699837027 1.74438958333340
|
||||
2.04892117101004 2.13577192131677 2.51070474122043
|
||||
3.28576822533544
|
||||
@CHECKOUT-I, Total execution time (CPU/WALL): 6.89/ 0.47 seconds.
|
||||
--executable xvtran finished with status 0 in 0.93 seconds (walltime).
|
||||
--invoking executable--
|
||||
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xintprc
|
||||
@GETMEM-I, Allocated 95367 MB of main memory.
|
||||
@GMOIAA-I, Processing MO integrals for spin case AA.
|
||||
@GMOIAA-I, Generation of integral list completed.
|
||||
TYPE NUMBER
|
||||
---- --------
|
||||
PPPP 894479
|
||||
PPPH 640524
|
||||
PPHH 115497
|
||||
PHPH 63721
|
||||
PHHH 22938
|
||||
HHHH 1222
|
||||
|
||||
TOTAL 1738381
|
||||
|
||||
@FORMT2-I, Second-order MP correlation energies:
|
||||
------------------------------------------------
|
||||
E(SCF) = -228.643312572485 a.u.
|
||||
E2(AA) = -0.093684343380 a.u.
|
||||
E2(AB) = -0.520081687065 a.u.
|
||||
E2(TOT) = -0.707450373824 a.u.
|
||||
Total MP2 energy = -229.350762946309 a.u.
|
||||
------------------------------------------------
|
||||
Largest T2 amplitudes for spin case AB:
|
||||
_ _ _ _ _ _
|
||||
i j a b i j a b i j a b
|
||||
-----------------------------------------------------------------------------
|
||||
[ 13 13 40 40]-0.06710 [ 8 8 40 40]-0.05436 [ 13 13 76 76]-0.05241
|
||||
[ 13 8 76 40]-0.04215 [ 8 13 40 76]-0.04215 [ 8 8 76 76]-0.03737
|
||||
[ 7 7 40 40]-0.03140 [ 13 7 40 76]-0.02053 [ 7 13 76 40]-0.02053
|
||||
[ 13 13 77 77]-0.01960 [ 13 13 40 42]-0.01810 [ 13 13 42 40]-0.01810
|
||||
[ 7 7 45 45]-0.01664 [ 13 13 41 41]-0.01633 [ 13 13 78 76]-0.01595
|
||||
-----------------------------------------------------------------------------
|
||||
Norm of T2AB vector ( 230058 symmetry allowed elements): 0.4218925855.
|
||||
-----------------------------------------------------------------------------
|
||||
@CHECKOUT-I, Total execution time (CPU/WALL): 4.49/ 0.35 seconds.
|
||||
--executable xintprc finished with status 0 in 0.82 seconds (walltime).
|
||||
calling xncc
|
||||
--invoking executable--
|
||||
/home/CEISAM/blondel-a/soft/cfour2.1/cfour2.1-serial-mkl/bin/xncc
|
||||
@GETMEM-I, Allocated 7 MB of main memory.
|
||||
|
||||
Running with 20 threads/proc
|
||||
|
||||
Using DIIS to accelerate the convergence of T1 and T2
|
||||
Using immediate high-order contributions
|
||||
Performing 3 CCSD sub-iterations
|
||||
Damping factor for T3: 0.000000
|
||||
Damping factor for T4: 0.000000
|
||||
|
||||
Transposes are coarse-threaded
|
||||
|
||||
Memory limit: 93.132 GiB
|
||||
Minimum memory requirement: 19.231 MiB
|
||||
Compromise memory amount: 55.151 MiB
|
||||
Optimal memory requirement: 437.270 MiB
|
||||
|
||||
List Location Size Cached Hunks Est. Disk I/O
|
||||
----------------- ---------- ----------- ------ ----- -------------
|
||||
|
||||
T_DIIS 70:0 8.787 MiB Yes - 158.166 MiB
|
||||
Z_DIIS 70:1 8.787 MiB Yes - 263.610 MiB
|
||||
<AI|bj> 18 1.755 MiB Yes - 274.921 MiB
|
||||
<Ab|Cd> 233 52.803 MiB Yes - 3.867 GiB
|
||||
<Ab|Ci> 30 9.615 MiB Yes - 4.648 GiB
|
||||
<Ab|Ij> 16 1.755 MiB Yes - 1.109 GiB
|
||||
<Ai|Bj> 25 1.755 MiB Yes - 236.952 MiB
|
||||
<Aj|bI> 21 1.755 MiB No - 0 B
|
||||
<Ij|Ka> 10 329.156 KiB Yes - 236.260 MiB
|
||||
<Ij|Kl> 13 60.633 KiB Yes - 4.441 MiB
|
||||
F(EA) 92:0 11.891 KiB Yes - 4.180 MiB
|
||||
F(EM) 93:0 2.250 KiB Yes - 641.250 KiB
|
||||
F(MI) 91:0 456 B Yes - 187.031 KiB
|
||||
Q(AI) 190:2 2.250 KiB Yes - 371.250 KiB
|
||||
Q(Ab,Ij) 50 1.755 MiB Yes - 974.138 MiB
|
||||
T(AI) 90:0 2.250 KiB Yes - 2.375 MiB
|
||||
T(Ab,Ij) 46 1.755 MiB Yes - 1.623 GiB
|
||||
W(Mn,Ij) 53 60.633 KiB Yes - 7.105 MiB
|
||||
W~(Ab,Ej) 130 9.615 MiB Yes - 4.731 GiB
|
||||
W~(EM,bj) 56 1.755 MiB Yes - 526.561 MiB
|
||||
W~(Em,Bj) 58 1.755 MiB Yes - 526.561 MiB
|
||||
W~(Ij,Mb) 110 329.156 KiB Yes - 106.076 MiB
|
||||
W~~(Ab,Ej) 169 9.615 MiB No - 0 B
|
||||
W~~(EM,bj) 76 1.755 MiB Yes - 105.312 MiB
|
||||
W~~(Em,Bj) 78 1.755 MiB Yes - 105.312 MiB
|
||||
W~~(Ij,Mb) 165 329.156 KiB No - 0 B
|
||||
Z(AI) 90:2 2.250 KiB Yes - 1.022 MiB
|
||||
Z(Ab,Ij) 63 1.755 MiB Yes - 816.170 MiB
|
||||
T(abc,ijk) - 319.713 MiB No 1 0 B
|
||||
Z(abc,ijk) - 319.713 MiB No 1 0 B
|
||||
|
||||
Simulation and memory analysis took 0.218 seconds
|
||||
|
||||
MP2 correlation energy: -0.707450373824291
|
||||
|
||||
Non-iterative calculation of MP2 took 0.297 cpu seconds and 0.017 walltime seconds at 0.749 Gflops/sec
|
||||
|
||||
Total MP2 energy: -229.350762946308862
|
||||
|
||||
Beginning iterative solution of CC3 equations:
|
||||
|
||||
It. Correlation Energy T1 Residual T2 Residual CPU Time (s) Walltime (s)
|
||||
-------------------------------------------------------------------------
|
||||
1 -0.764614021207282 5.85438e-03 1.35155e-02 36.566 1.844
|
||||
2 -0.765656065903802 1.47321e-03 2.82614e-03 33.172 1.662
|
||||
3 -0.765739967778334 3.65464e-04 6.09720e-04 32.510 1.629
|
||||
4 -0.765735001866212 9.77413e-05 1.29558e-04 32.852 1.645
|
||||
5 -0.765730995032383 2.29869e-05 2.68772e-05 32.871 1.646
|
||||
|
||||
A I A I A I
|
||||
-------------------------- -------------------------- --------------------------
|
||||
19 17 -0.0296954266991 31 17 0.0114114231087 25 15 0.0075106982204
|
||||
19 12 0.0284808798547 36 17 -0.0108678874992 21 14 -0.0074596432522
|
||||
34 18 0.0224725250737 25 16 -0.0102794471483 45 17 0.0074433819912
|
||||
23 18 0.0176490672721 27 16 -0.0094125348255 26 13 0.0069096616154
|
||||
51 18 0.0134527465790 53 17 0.0077124218397 49 17 0.0065786944159
|
||||
|
||||
A B I J A B I J
|
||||
------------------------------------ ------------------------------------
|
||||
19 19 18 18 -0.1045675283017 23 19 12 18 -0.0298037366898
|
||||
23 23 18 18 -0.0616675121997 19 36 18 18 -0.0267815174391
|
||||
19 19 17 17 -0.0598637352962 36 19 18 18 -0.0267815174391
|
||||
23 19 18 17 -0.0592798131708 19 23 12 18 -0.0218110842890
|
||||
19 23 17 18 -0.0592798131708 23 19 18 12 -0.0218110842890
|
||||
23 23 17 17 -0.0585654670093 39 23 17 17 -0.0204007938238
|
||||
19 19 12 12 -0.0377911957482 23 39 17 17 -0.0204007938238
|
||||
19 23 18 12 -0.0298037366898
|
||||
|
||||
It. Correlation Energy T1 Residual T2 Residual CPU Time (s) Walltime (s)
|
||||
-------------------------------------------------------------------------
|
||||
6 -0.765730202116214 3.59012e-06 5.40250e-06 31.730 1.589
|
||||
7 -0.765730083477215 6.51759e-07 1.13410e-06 32.999 1.653
|
||||
8 -0.765730055650190 1.62428e-07 2.53819e-07 31.647 1.585
|
||||
9 -0.765730048755297 3.70380e-08 5.75273e-08 32.029 1.605
|
||||
|
||||
CC3 iterations converged in 9 cycles and 14.862 seconds (1.651 s/it.) at 17.026 Gflops/sec
|
||||
|
||||
Total CC3 energy: -229.409042621239877
|
||||
|
||||
@CHECKOUT-I, Total execution time (CPU/WALL): 298.95/ 15.26 seconds.
|
||||
--executable xncc finished with status 0 in 15.83 seconds (walltime).
|
||||
The final electronic energy is -229.409042621239877 a.u.
|
||||
This computation required 23.80 seconds (walltime).
|
||||
1001
furan/cc-pvdz/CC/fura-gs-cc4.out
Normal file
1001
furan/cc-pvdz/CC/fura-gs-cc4.out
Normal file
File diff suppressed because it is too large
Load Diff
1029
furan/cc-pvdz/CC/fura-gs-ccsd.out
Normal file
1029
furan/cc-pvdz/CC/fura-gs-ccsd.out
Normal file
File diff suppressed because it is too large
Load Diff
1011
furan/cc-pvdz/CC/fura-gs-ccsdt.out
Normal file
1011
furan/cc-pvdz/CC/fura-gs-ccsdt.out
Normal file
File diff suppressed because it is too large
Load Diff
1028
furan/cc-pvdz/CC/fura-gs-ccsdtq.out
Normal file
1028
furan/cc-pvdz/CC/fura-gs-ccsdtq.out
Normal file
File diff suppressed because it is too large
Load Diff
@ -1,26 +0,0 @@
|
||||
Cfour
|
||||
HF -228.643312572484575
|
||||
MP2 -229.350762946309 -0.707450373824
|
||||
CCSD -229.378285257894248 -0.734972685409664
|
||||
CC3 -229.409042621239877 -0.765730048755297
|
||||
CCSDT -229.407644692870491 -0.764332120385917
|
||||
CC4 -229.410178829371802 -0.766866256888079
|
||||
CCSDTQ -229.409966781261375 -0.76665420877679
|
||||
|
||||
Dalton
|
||||
HF -228.643312572485
|
||||
MP2 -229.3507629658025451 -0.7074503933
|
||||
CC2 -229.360495928343 -0.7171833559
|
||||
CCSD -229.3782852538 -0.7349726813
|
||||
CC3 -229.4090426487 -0.7657300762
|
||||
|
||||
MRCC
|
||||
HF -228.6433125723933699
|
||||
MP2 -229.350762954683 -0.7074503823
|
||||
CCSD -229.37828519649 -0.734972624097
|
||||
CC3 -229.409042619076 -0.7657300467
|
||||
CCSDT -229.407644699645 -0.7643321273
|
||||
CC4 -229.410178825868 -0.7668662535
|
||||
|
||||
CISD -229.260645347830 -0.6173327754
|
||||
CISDT -229.27741998 -0.6341074076
|
||||
Loading…
Reference in New Issue
Block a user