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PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:13:03 2008
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-----------------------------------------------------------------------
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PSI3: An Open-Source Ab Initio Electronic Structure Package
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T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
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M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
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and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
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-----------------------------------------------------------------------
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PSI3 will perform a RHF DETCI energy computation.
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The following programs will be executed:
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******************************************************************************
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:13:03 2008
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Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
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-Geometry before Center-of-Mass shift (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 -0.074271925400
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HYDROGEN 0.000000000000 -1.494958998200 -1.072864037300
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HYDROGEN 0.000000000000 1.494958998200 -1.072864037300
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-Rotational constants (cm-1) :
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A = 33.72471 B = 13.36351 C = 9.57098
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It is an asymmetric top.
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-Geometry after Center-of-Mass shift and reorientation (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.111757309654 0.000000000000
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HYDROGEN -1.494958998200 -0.886834802246 0.000000000000
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HYDROGEN 1.494958998200 -0.886834802246 0.000000000000
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-SYMMETRY INFORMATION:
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Computational point group is C2v
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Number of irr. rep. = 4
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Number of unique atoms = 2
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-Basis set on unique center 1:
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( (S ( 5484.67166000 0.00183107)
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( 825.23494600 0.01395017)
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( 188.04695800 0.06844508)
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( 52.96450000 0.23271434)
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( 16.89757040 0.47019290)
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( 5.79963534 0.35852085) )
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(S ( 15.53961625 -0.11077755)
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( 3.59993359 -0.14802626)
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( 1.01376175 1.13076701) )
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(S ( 0.27000582 1.00000000) )
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(P ( 15.53961625 0.07087427)
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( 3.59993359 0.33975284)
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( 1.01376175 0.72715858) )
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(P ( 0.27000582 1.00000000) )
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-Basis set on unique center 2:
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( (S ( 18.73113696 0.03349460)
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( 2.82539437 0.23472695)
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( 0.64012169 0.81375733) )
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(S ( 0.16127776 1.00000000) )
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-BASIS SET INFORMATION:
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Total number of shells = 9
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Number of primitives = 18
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-Unique atoms in the canonical coordinate system (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 0.111757309654
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HYDROGEN 0.000000000000 1.494958998200 -0.886834802246
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-Geometry in the canonical coordinate system (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 0.111757309654
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HYDROGEN 0.000000000000 -1.494958998200 -0.886834802246
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HYDROGEN 0.000000000000 1.494958998200 -0.886834802246
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-Geometry in the canonical coordinate system (Angstrom):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 0.059139425678
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HYDROGEN 0.000000000000 -0.791098290035 -0.469292800970
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HYDROGEN 0.000000000000 0.791098290035 -0.469292800970
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-Geometry in the reference coordinate system (a.u.):
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------------ ----------------- ----------------- -----------------
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OXYGEN 0.000000000000 0.000000000000 0.111757309654
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HYDROGEN 0.000000000000 -1.494958998200 -0.886834802246
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HYDROGEN 0.000000000000 1.494958998200 -0.886834802246
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--------------------------------------------------------------------------
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Nuclear Repulsion Energy (a.u.) = 9.234218520912
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-The Interatomic Distances in angstroms:
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2 0.9513554 0.0000000
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3 0.9513554 1.5821966 0.0000000
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Note: To print *all* bond angles, out-of-plane
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angles, and torsion angles set print = 3
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******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:13:03 2008
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user time = 0.03 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:13:03 2008
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--------------------------------------------
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CINTS: An integrals program written in C
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Justin T. Fermann and Edward F. Valeev
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--------------------------------------------
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Integral tolerance = 1e-15
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Max. memory to use = 2500000 double words
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Number of threads = 1
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LIBINT's real type length = 64 bit
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-CALCULATION CONSTANTS:
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Number of atomic orbitals = 13
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Number of symmetry orbitals = 13
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Maximum AM in the basis = 1
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-SYMMETRY INFORMATION;
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Computational point group = C2v
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Wrote 1270 two-electron integrals to IWL file 33
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******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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user time = 0.01 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:13:03 2008
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------------------------------------------
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CSCF3.0: An SCF program written in C
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Written by too many people to mention here
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------------------------------------------
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I think the multiplicity is 1.
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If this is wrong, please specify the MULTP keyword
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nuclear repulsion energy 9.2342185209120
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first run, so defaulting to core-hamiltonian guess
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level shift = 0.100000
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level shifting will stop after 10 cycles
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diis scale factor = 1.000000
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iterations before extrapolation = 0
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6 error matrices will be kept
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keeping integrals in 13856 bytes of core
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The lowest eigenvalue of the overlap matrix was 6.914584e-02
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Using core guess to determine occupations
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Symmetry block: A1 A2 B1 B2
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reading integrals in the IWL format from files 33,35,36,37
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wrote 771 integrals to file92
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iter total energy delta E delta P diiser
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1 -69.6481965652 7.888242e+01 0.000000e+00 0.000000e+00
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2 -71.9332180777 2.285022e+00 3.366880e-01 9.628117e-01
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3 -75.8929735818 3.959756e+00 2.921836e-01 9.449561e-01
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4 -75.9780616540 8.508807e-02 2.170364e-02 1.710999e-01
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5 -75.9848563776 6.794724e-03 7.834688e-03 3.772661e-02
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6 -75.9851536550 2.972774e-04 6.469860e-04 1.020797e-02
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7 -75.9853226530 1.689980e-04 1.072542e-03 5.710474e-03
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8 -75.9853236468 9.937899e-07 1.412447e-04 4.011976e-04
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9 -75.9853236650 1.820227e-08 9.540334e-06 8.341422e-05
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10 -75.9853236653 2.444978e-10 1.003736e-06 5.871018e-06
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11 -75.9853236653 2.899014e-12 1.551904e-07 8.200001e-07
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12 -75.9853236653 1.421085e-14 1.023704e-08 7.852794e-08
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13 -75.9853236653 -1.421085e-14 4.142088e-09 2.749802e-08
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14 -75.9853236653 -1.421085e-14 2.239677e-10 1.858808e-09
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15 -75.9853236653 0.000000e+00 1.360427e-10 6.735990e-10
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16 -75.9853236653 -1.421085e-14 5.458203e-11 1.976273e-10
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Orbital energies (a.u.):
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Doubly occupied orbitals
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1A1 -20.553032 2A1 -1.350528 1B2 -0.726863
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3A1 -0.546143 1B1 -0.497682
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4A1 0.206667 2B2 0.302606 3B2 1.111487
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5A1 1.152531 2B1 1.167571 6A1 1.204413
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4B2 1.389485 7A1 1.673595
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* SCF total energy = -75.985323665263
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kinetic energy = 76.005864259816
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nuc. attr. energy = -199.096452988091
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elec. rep. energy = 47.105265063012
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potential energy = -151.991187925079
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virial theorem = 2.000270323183
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wavefunction norm = 1.000000000000
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******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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user time = 0.01 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:13:03 2008
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**************************************************
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* TRANSQT2: Program to transform integrals from *
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* the SO basis to the MO basis. *
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* Daniel, David, & Justin *
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**************************************************
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Wave function = DETCI
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Delete TEI File = Yes
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Memory (Mbytes) = 256.0
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Number of active MOs = 11
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Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
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----- ----- ------ ------ ------ ------ ------
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Nuclear Rep. energy (chkpt) = 9.23421852091198
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SCF energy (chkpt) = -75.98532366526261
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Presorting SO-basis two-electron integrals.
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Sorting File: SO Ints (pq,rs) nbuckets = 1
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Frozen-core energy = -61.325924584078727
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Starting first half-transformation.
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Sorting half-transformed integrals.
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Starting second half-transformation.
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Two-electron integral transformation complete.
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******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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user time = 0.01 seconds = 0.00 minutes
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system time = 0.00 seconds = 0.00 minutes
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total time = 0 seconds = 0.00 minutes
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******************************************************************************
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tstart called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:13:04 2008
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*******************************************************
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*******************************************************
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Note: Calculation requested is a full CI.
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Resetting EX_LVL to 8 and turning on all excitations
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EX LVL = 8 H0 BLOCKSIZE = 400
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VAL EX LVL = 0 H0 GUESS SIZE= 400
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H0COUPLINGSIZE= 0 H0 COUPLING = no
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NPRINT = 20 MAX DET = 10000
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MAXITER = 12 FREEZE CORE = yes
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NUM ROOTS = 1 ICORE = 1
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E CONV = 6 MIXED4 = yes
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OEI FILE = 35 R4S = no
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OEI ERASE = no REPL OTF = no
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TEI FILE = 72 DIAG METHOD = SEM
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PRECONDITIONER= DAVIDSON UPDATE = DAVIDSON
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S = 0.000000 Ms0 = yes
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TEI ERASE = no MAXNVECT = 13
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RESTART = no RESTART VECS = 0
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GUESS VECTOR = H0BLOCK OPENTYPE = NONE
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COLLAPSE SIZE = 1 HD AVE = EVANGELISTI
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LSE = no LSE ITER = 0
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HD OTF = yes NO DFILE = no
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MPN = no MPN SCHMIDT = no
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WIGNER = no ZERO BLOCKS = no
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PERT Z = 1.0000 ROOT = 0
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PTHREADS = no NTHREADS = 1
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EXPORT VECTOR = no NUM EXPORT = 0
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FILTER_GUESS = no SF_RESTRICT = no
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OPDM = no TRANS DENSITY= no
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EX_TYPE = 1 1 1 1 1 1 1 1
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STATE AVERAGE = 1(1.00)
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STATE AVERAGE = 1(1.00)
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ORBS IN CI = 11 NUM ALP EXPL = 4
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FROZEN CORE = 1 NUM BET = 5
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RESTR CORE = 0 NUM BET EXPL = 4
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RAS1 LVL = 3 A RAS3 MAX = 4
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RAS1 MIN = 2 B RAS3 MAX = 4
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A RAS1 LVL = 3 RAS4 LVL = 11
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A RAS1 MIN = 1 A RAS4 MAX = 0
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A RAS1 MAX = 5 B RAS4 MAX = 0
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B RAS1 LVL = 3 RAS4 MAX = 0
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B RAS1 MIN = 1 A RAS34 MAX = 4
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B RAS1 MAX = 5 B RAS34 MAX = 4
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RAS3 LVL = 4 RAS34 MAX = 8
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FROZEN DOCC = 1 0 0 0
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FROZEN UOCC = 1 0 0 0
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*******************************************************
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There are 330 alpha strings
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There are 330 beta strings
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CI space contains 4 blocks
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CI space requires 27268 determinants
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Check SCF Energy from 1- and 2-electron integrals
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SCF Energy (ref): -75.9853236653
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Nuclear repulsion energy: 9.2342185209
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One-electron energy: -41.5448033078
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Two-electron energy: 17.6511857057
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Frozen core energy: -61.3259245841
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Total electronic energy: -85.2195421862
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Total SCF energy: -75.9853236653
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CI vector/subblock length = 27268
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*** H0 Block Eigenvalue = -76.08301143
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Find the roots by the Simultaneous Expansion Method (Block Davidson Method)
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Energy convergence = 1e-06
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RMS CI vector convergence = 0.0001
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Using 1 initial trial vectors
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Iter 0 Root 1 = -76.083011434 Delta_E -2.399E+01 Delta_C 2.591E-01
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Iter 1 Root 1 = -76.098854190 Delta_E -1.584E-02 Delta_C 6.103E-02
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Iter 2 Root 1 = -76.099516700 Delta_E -6.625E-04 Delta_C 2.127E-02
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Iter 3 Root 1 = -76.099611028 Delta_E -9.433E-05 Delta_C 7.375E-03
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Iter 4 Root 1 = -76.099621173 Delta_E -1.014E-05 Delta_C 2.029E-03
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Iter 5 Root 1 = -76.099621944 Delta_E -7.706E-07 Delta_C 6.445E-04
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Iter 6 Root 1 = -76.099622022 Delta_E -7.833E-08 Delta_C 1.908E-04
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Iter 7 Root 1 = -76.099622029 Delta_E -7.216E-09 Delta_C 6.363E-05 c
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* ROOT 1 CI total energy = -76.0996220292430
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The 20 most important determinants
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1 -0.980081 ( 82, 82) 2A1 X 3A1 X 1B1 X 1B2 X
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2 0.052723 ( 92, 92) 2A1 X 3A1 X 1B2 X 2B1 X
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3 0.046546 ( 88, 88) 2A1 X 1B1 X 1B2 X 6A1 X
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4 0.039161 ( 102, 102) 2A1 X 3A1 X 1B1 X 2B2 X
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5 -0.034218 ( 88, 92) 2A1 X 3A1 B 1B1 A 1B2 X 6A1 A 2B1 B
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6 -0.034218 ( 92, 88) 2A1 X 3A1 A 1B1 B 1B2 X 6A1 B 2B1 A
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7 0.028966 ( 171, 171) 2A1 X 3A1 X 1B1 X 5A1 X
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* 8 0.026793 ( 144, 144) 2A1 X 3A1 X 1B1 X 4B2 X
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9 0.026608 ( 122, 122) 2A1 X 3A1 X 1B1 X 3B2 X
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10 -0.026043 ( 92, 144) 2A1 X 3A1 X 1B1 B 1B2 A 2B1 A 4B2 B
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11 -0.026043 ( 144, 92) 2A1 X 3A1 X 1B1 A 1B2 B 2B1 B 4B2 A
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12 0.024926 ( 92, 102) 2A1 X 3A1 X 1B1 B 1B2 A 2B1 A 2B2 B
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13 0.024926 ( 102, 92) 2A1 X 3A1 X 1B1 A 1B2 B 2B1 B 2B2 A
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14 0.024901 ( 82, 98) 2A1 X 3A1 A 1B1 A 1B2 X 6A1 B 2B1 B
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15 0.024901 ( 98, 82) 2A1 X 3A1 B 1B1 B 1B2 X 6A1 A 2B1 A
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16 -0.024465 ( 102, 144) 2A1 X 3A1 X 1B1 X 2B2 A 4B2 B
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17 -0.024465 ( 144, 102) 2A1 X 3A1 X 1B1 X 2B2 B 4B2 A
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18 0.023528 ( 88, 144) 2A1 X 3A1 B 1B1 X 1B2 A 6A1 A 4B2 B
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19 0.023528 ( 144, 88) 2A1 X 3A1 A 1B1 X 1B2 B 6A1 B 4B2 A
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20 -0.023371 ( 88, 102) 2A1 X 3A1 B 1B1 X 1B2 A 6A1 A 2B2 B
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Total Time (s) %Time %Relative
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-----------------------------------------------------
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"A good bug is a dead bug"
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"I didn't write FORTRAN. That's the problem."
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******************************************************************************
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tstop called on augustus.chemistry.gatech.edu
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Wed Mar 12 18:13:05 2008
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user time = 1.15 seconds = 0.02 minutes
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system time = 0.05 seconds = 0.00 minutes
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total time = 1 seconds = 0.02 minutes
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--------------------------
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PSI3 Computation Completed
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--------------------------
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PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:13:05 2008
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Total PSI3 wall time 2 seconds = 0.03 minutes
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tests/fci-h2o-fzcv/output.ref
