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|
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:27:18 2008
-----------------------------------------------------------------------
PSI3: An Open-Source Ab Initio Electronic Structure Package
Version 3.4 Alpha
T. D. Crawford, C. D. Sherrill, E. F. Valeev, J. T. Fermann, R. A. King,
M. L. Leininger, S. T. Brown, C. L. Janssen, E. T. Seidl, J. P. Kenny,
and W. D. Allen, J. Comput. Chem. 28, 1610-1616 (2007)
-----------------------------------------------------------------------
PSI3 will perform a UHF CCSD_T energy computation.
The following programs will be executed:
input
cints
cscf
transqt2
ccsort
ccenergy
cctriples
psiclean
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:19 2008
--------------
INPUT
--------------
LABEL = UHF-CCSD(T)/cc-pVDZ 2Sigma+ CN
SHOWNORM = 0
PUREAM = 0
PRINT_LVL = 2
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
Coordinates after reading z-matrices
1 2 3
1 0.0000000 0.0000000 0.0000000
2 0.0000000 0.0000000 2.2204280
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 0.000000000000
NITROGEN 0.000000000000 0.000000000000 2.220428036580
-Rotational constants (cm-1) :
A = ********** B = 1.88947 C = 1.88947
It is a linear molecule.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -1.195736246907
NITROGEN 0.000000000000 0.000000000000 1.024691789673
-SYMMETRY INFORMATION:
Computational point group is C2v
Number of irr. rep. = 4
Number of atoms = 2
Number of unique atoms = 2
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 6665.00000000 0.00069200)
( 1000.00000000 0.00532900)
( 228.00000000 0.02707700)
( 64.71000000 0.10171800)
( 21.06000000 0.27474000)
( 7.49500000 0.44856400)
( 2.79700000 0.28507400)
( 0.52150000 0.01520400)
( 0.15960000 -0.00319100) )
(S ( 6665.00000000 -0.00014600)
( 1000.00000000 -0.00115400)
( 228.00000000 -0.00572500)
( 64.71000000 -0.02331200)
( 21.06000000 -0.06395500)
( 7.49500000 -0.14998100)
( 2.79700000 -0.12726200)
( 0.52150000 0.54452900)
( 0.15960000 0.58049600) )
(S ( 0.15960000 1.00000000) )
(P ( 9.43900000 0.03810900)
( 2.00200000 0.20948000)
( 0.54560000 0.50855700)
( 0.15170000 0.46884200) )
(P ( 0.15170000 1.00000000) )
(D ( 0.55000000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 9046.00000000 0.00070000)
( 1357.00000000 0.00538900)
( 309.30000000 0.02740600)
( 87.73000000 0.10320700)
( 28.56000000 0.27872300)
( 10.21000000 0.44854000)
( 3.83800000 0.27823800)
( 0.74660000 0.01544000)
( 0.22480000 -0.00286400) )
(S ( 9046.00000000 -0.00015300)
( 1357.00000000 -0.00120800)
( 309.30000000 -0.00599200)
( 87.73000000 -0.02454400)
( 28.56000000 -0.06745900)
( 10.21000000 -0.15807800)
( 3.83800000 -0.12183100)
( 0.74660000 0.54900300)
( 0.22480000 0.57881500) )
(S ( 0.22480000 1.00000000) )
(P ( 13.55000000 0.03991900)
( 2.91700000 0.21716900)
( 0.79730000 0.51031900)
( 0.21850000 0.46221400) )
(P ( 0.21850000 1.00000000) )
(D ( 0.81700000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 12
Number of primitives = 50
Number of AO = 30
Number of SO = 28
Irrep Number of SO
----- ------------
1 14
2 2
3 6
4 6
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -1.195736246907
NITROGEN 0.000000000000 0.000000000000 1.024691789673
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -1.195736246907
NITROGEN 0.000000000000 0.000000000000 1.024691789673
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -0.632756417668
NITROGEN 0.000000000000 0.000000000000 0.542243582332
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 -1.195736246907
NITROGEN 0.000000000000 0.000000000000 1.024691789673
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 18.915271879149
-The Interatomic Distances in angstroms:
1 2
1 0.0000000
2 1.1750000 0.0000000
Note: To print *all* bond angles, out-of-plane
angles, and torsion angles set print = 3
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:19 2008
user time = 0.04 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:19 2008
--------------------------------------------
CINTS: An integrals program written in C
Justin T. Fermann and Edward F. Valeev
--------------------------------------------
-OPTIONS:
Print level = 2
Integral tolerance = 1e-15
Max. memory to use = 2500000 double words
Number of threads = 1
LIBINT's real type length = 64 bit
-CALCULATION CONSTANTS:
Label = UHF-CCSD(T)/cc-pVDZ 2Sigma+ CN
Number of atoms = 2
Number of atomic orbitals = 30
Number of symmetry orbitals = 28
Maximum AM in the basis = 2
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
-CARTESIAN COORDINATES (a.u.):
Nuc. charge X Y Z
------------- ----------------- ----------------- -----------------
6.000 0.000000000000 0.000000000000 -1.195736246907
7.000 0.000000000000 0.000000000000 1.024691789673
Wrote 19125 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:19 2008
user time = 0.23 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:19 2008
------------------------------------------
CSCF3.0: An SCF program written in C
Written by too many people to mention here
------------------------------------------
Cannot check consistency of the multiplicity
and number of electrons, double check
your occupations
label = UHF-CCSD(T)/cc-pVDZ 2Sigma+ CN
wfn = CCSD_T
reference = UHF
multiplicity = 2
charge = 0
direct = false
dertype = NONE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 18.9152718791489
first run, so defaulting to core-hamiltonian guess
level shift = 0.100000
level shifting will stop after 10 cycles
diis scale factor = 1.000000
iterations before extrapolation = 0
6 error matrices will be kept
keeping integrals in 181280 bytes of core
The lowest eigenvalue of the overlap matrix was 8.124725e-03
Using DOCC and SOCC to
determine occupations
Symmetry block: A1 A2 B1 B2
DOCC: 4 0 1 1
SOCC: 1 0 0 0
reading integrals in the IWL format from files 33,35,36,37
8641 integrals written to file92 in 1 buffers
0 integrals written to file93 in 1 buffers
wrote 0 integrals to file92
iter total energy delta E delta P diiser
1 -83.1984135320 1.021137e+02 0.000000e+00 0.000000e+00
2 -83.9760925125 7.776790e-01 1.780265e-01 1.095783e+00
3 -91.8523824828 7.876290e+00 1.150826e-01 1.110631e+00
4 -92.1882265825 3.358441e-01 1.111967e-02 2.200720e-01
5 -92.2013333077 1.310673e-02 2.843735e-03 7.976069e-02
6 -92.2037546954 2.421388e-03 1.160480e-03 3.057112e-02
7 -92.2057673831 2.012688e-03 5.565023e-04 1.568942e-02
8 -92.2072975509 1.530168e-03 4.621990e-04 9.878179e-03
9 -92.2114385932 4.141042e-03 1.652666e-03 7.501955e-03
10 -92.2125459618 1.107369e-03 1.921422e-03 4.804305e-03
11 -92.2126100639 6.410214e-05 1.005466e-03 2.700578e-03
12 -92.2127746937 1.646298e-04 4.200627e-04 1.859135e-03
13 -92.2127767274 2.033703e-06 7.096045e-05 2.154885e-04
14 -92.2127769326 2.051847e-07 2.223667e-05 7.056458e-05
15 -92.2127769530 2.043662e-08 5.112697e-06 2.139741e-05
16 -92.2127769532 1.200675e-10 4.128490e-07 3.846194e-06
17 -92.2127769533 1.086278e-10 4.416916e-07 1.660665e-06
18 -92.2127769533 3.367973e-12 6.414477e-08 3.270629e-07
19 -92.2127769533 1.421085e-14 3.839843e-09 6.435897e-08
20 -92.2127769533 4.263256e-14 1.247031e-09 2.422997e-08
21 -92.2127769533 2.842171e-14 8.102440e-10 4.385097e-09
22 -92.2127769533 -4.263256e-14 1.700438e-10 1.394594e-09
23 -92.2127769533 0.000000e+00 2.488103e-11 2.189964e-10
Orbital energies (a.u.):
Alpha Occupied orbitals
1A1 -15.609649 2A1 -11.361901 3A1 -1.240450
4A1 -0.739642 5A1 -0.563366 1B1 -0.515486
1B2 -0.515486
Alpha Unoccupied orbitals
2B2 0.185545 2B1 0.185545 6A1 0.371294
3B2 0.618208 3B1 0.618208 7A1 0.647664
8A1 0.874611 9A1 1.016318 4B1 1.069923
4B2 1.069923 10A1 1.276314 1A2 1.276314
5B1 1.477267 5B2 1.477267 11A1 1.568138
12A1 2.197372 2A2 2.197372 13A1 2.235884
6B1 2.682841 6B2 2.682841 14A1 3.102221
Beta Occupied orbitals
1A1 -15.635827 2A1 -11.306231 3A1 -1.254501
4A1 -0.616935 1B2 -0.533650 1B1 -0.533650
Beta Unoccupied orbitals
5A1 -0.011000 2B1 0.210416 2B2 0.210416
6A1 0.399783 3B2 0.708996 3B1 0.708996
7A1 0.800256 8A1 0.870942 4B2 1.008070
4B1 1.008070 9A1 1.090983 1A2 1.361267
10A1 1.361267 5B1 1.541385 5B2 1.541385
11A1 1.563544 12A1 2.124491 2A2 2.124491
13A1 2.286372 6B1 2.677621 6B2 2.677621
14A1 3.100604
* SCF total energy = -92.212776953277
kinetic energy = 92.114935697525
nuc. attr. energy = -253.944261261468
elec. rep. energy = 69.616548610666
potential energy = -184.327712650802
virial theorem = 1.998938962051
wavefunction norm = 1.000000000000
<S^2> = 1.162337170555
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:19 2008
user time = 0.02 seconds = 0.00 minutes
system time = 0.00 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:19 2008
**************************************************
* TRANSQT2: Program to transform integrals from *
* the SO basis to the MO basis. *
* *
* Daniel, David, & Justin *
**************************************************
Input parameters:
-----------------
Wave function = CCSD_T
Backtransform = No
Print Level = 2
Print TEIs = No
Reference wfn = UHF
Derivative = None
Delete TEI File = No
Memory (Mbytes) = 256.0
Cache Level = 2
Cache Type = LRU
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of SOs = 28
Number of MOs = 28
Number of active MOs = 26
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 14 2 2 1 9 0
A2 2 0 0 0 2 0
B1 6 0 1 0 5 0
B2 6 0 1 0 5 0
Nuclear Rep. energy (chkpt) = 18.91527187914894
SCF energy (chkpt) = -92.21277695327687
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = -86.999353710957280
Starting AA/AB first half-transformation.
h = 0; memfree = 31999508
h = 0; rows_per_bucket = 150
h = 0; rows_left = 0
h = 0; nbuckets = 1
h = 1; memfree = 31999752
h = 1; rows_per_bucket = 64
h = 1; rows_left = 0
h = 1; nbuckets = 1
h = 2; memfree = 31999640
h = 2; rows_per_bucket = 96
h = 2; rows_left = 0
h = 2; nbuckets = 1
h = 3; memfree = 31999640
h = 3; rows_per_bucket = 96
h = 3; rows_left = 0
h = 3; nbuckets = 1
Sorting AA/AB half-transformed integrals.
Starting AA second half-transformation.
h = 0; memfree = 31999508
h = 0; rows_per_bucket = 123
h = 0; rows_left = 0
h = 0; nbuckets = 1
h = 1; memfree = 31999752
h = 1; rows_per_bucket = 60
h = 1; rows_left = 0
h = 1; nbuckets = 1
h = 2; memfree = 31999640
h = 2; rows_per_bucket = 84
h = 2; rows_left = 0
h = 2; nbuckets = 1
h = 3; memfree = 31999640
h = 3; rows_per_bucket = 84
h = 3; rows_left = 0
h = 3; nbuckets = 1
Starting AB second half-transformation.
h = 0; memfree = 31999508
h = 0; rows_per_bucket = 123
h = 0; rows_left = 0
h = 0; nbuckets = 1
h = 1; memfree = 31999752
h = 1; rows_per_bucket = 60
h = 1; rows_left = 0
h = 1; nbuckets = 1
h = 2; memfree = 31999640
h = 2; rows_per_bucket = 84
h = 2; rows_left = 0
h = 2; nbuckets = 1
h = 3; memfree = 31999640
h = 3; rows_per_bucket = 84
h = 3; rows_left = 0
h = 3; nbuckets = 1
Starting BB first half-transformation.
h = 0; memfree = 31999508
h = 0; rows_per_bucket = 150
h = 0; rows_left = 0
h = 0; nbuckets = 1
h = 1; memfree = 31999752
h = 1; rows_per_bucket = 64
h = 1; rows_left = 0
h = 1; nbuckets = 1
h = 2; memfree = 31999640
h = 2; rows_per_bucket = 96
h = 2; rows_left = 0
h = 2; nbuckets = 1
h = 3; memfree = 31999640
h = 3; rows_per_bucket = 96
h = 3; rows_left = 0
h = 3; nbuckets = 1
Sorting BB half-transformed integrals.
Starting BB second half-transformation.
h = 0; memfree = 31999508
h = 0; rows_per_bucket = 123
h = 0; rows_left = 0
h = 0; nbuckets = 1
h = 1; memfree = 31999752
h = 1; rows_per_bucket = 60
h = 1; rows_left = 0
h = 1; nbuckets = 1
h = 2; memfree = 31999640
h = 2; rows_per_bucket = 84
h = 2; rows_left = 0
h = 2; nbuckets = 1
h = 3; memfree = 31999640
h = 3; rows_per_bucket = 84
h = 3; rows_left = 0
h = 3; nbuckets = 1
Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:20 2008
user time = 0.05 seconds = 0.00 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:20 2008
**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = CCSD_T
Reference wfn = UHF
Derivative = None
Memory (Mbytes) = 256.0
AO Basis = DISK
Make (ab|cd) = False
Cache Level = 2
Cache Type = LRU
Local CC = No
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of MOs = 28
Number of active MOs = 26
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 14 2 2 1 9 0
A2 2 0 0 0 2 0
B1 6 0 1 0 5 0
B2 6 0 1 0 5 0
Nuclear Rep. energy (chkpt) = 18.91527187914894
SCF energy (chkpt) = -92.21277695327687
Size of irrep 0 of <AB|CD> integrals: 0.003 (MW) / 0.026 (MB)
Size of irrep 1 of <AB|CD> integrals: 0.002 (MW) / 0.015 (MB)
Size of irrep 2 of <AB|CD> integrals: 0.003 (MW) / 0.024 (MB)
Size of irrep 3 of <AB|CD> integrals: 0.003 (MW) / 0.024 (MB)
Total: 0.011 (MW) / 0.089 (MB)
Size of irrep 0 of <ab|cd> integrals: 0.004 (MW) / 0.035 (MB)
Size of irrep 1 of <ab|cd> integrals: 0.002 (MW) / 0.016 (MB)
Size of irrep 2 of <ab|cd> integrals: 0.004 (MW) / 0.029 (MB)
Size of irrep 3 of <ab|cd> integrals: 0.004 (MW) / 0.029 (MB)
Total: 0.014 (MW) / 0.109 (MB)
Size of irrep 0 of <Ab|Cd> integrals: 0.021 (MW) / 0.166 (MB)
Size of irrep 1 of <Ab|Cd> integrals: 0.008 (MW) / 0.062 (MB)
Size of irrep 2 of <Ab|Cd> integrals: 0.013 (MW) / 0.106 (MB)
Size of irrep 3 of <Ab|Cd> integrals: 0.013 (MW) / 0.106 (MB)
Total: 0.055 (MW) / 0.439 (MB)
Size of irrep 0 of <IA|BC> integrals: 0.005 (MW) / 0.040 (MB)
Size of irrep 1 of <IA|BC> integrals: 0.001 (MW) / 0.011 (MB)
Size of irrep 2 of <IA|BC> integrals: 0.003 (MW) / 0.023 (MB)
Size of irrep 3 of <IA|BC> integrals: 0.003 (MW) / 0.023 (MB)
Total: 0.012 (MW) / 0.097 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.005 (MW) / 0.037 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.001 (MW) / 0.010 (MB)
Size of irrep 2 of <ia|bc> integrals: 0.003 (MW) / 0.021 (MB)
Size of irrep 3 of <ia|bc> integrals: 0.003 (MW) / 0.021 (MB)
Total: 0.011 (MW) / 0.089 (MB)
Size of irrep 0 of <Ia|Bc> integrals: 0.006 (MW) / 0.046 (MB)
Size of irrep 1 of <Ia|Bc> integrals: 0.001 (MW) / 0.011 (MB)
Size of irrep 2 of <Ia|Bc> integrals: 0.003 (MW) / 0.025 (MB)
Size of irrep 3 of <Ia|Bc> integrals: 0.003 (MW) / 0.025 (MB)
Total: 0.013 (MW) / 0.107 (MB)
Size of irrep 0 of <iA|bC> integrals: 0.004 (MW) / 0.032 (MB)
Size of irrep 1 of <iA|bC> integrals: 0.001 (MW) / 0.010 (MB)
Size of irrep 2 of <iA|bC> integrals: 0.002 (MW) / 0.019 (MB)
Size of irrep 3 of <iA|bC> integrals: 0.002 (MW) / 0.019 (MB)
Total: 0.010 (MW) / 0.081 (MB)
Size of irrep 0 of tIjAb amplitudes: 0.001 (MW) / 0.009 (MB)
Size of irrep 1 of tIjAb amplitudes: 0.000 (MW) / 0.001 (MB)
Size of irrep 2 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
Size of irrep 3 of tIjAb amplitudes: 0.001 (MW) / 0.005 (MB)
Total: 0.002 (MW) / 0.020 (MB)
Sorting File: A <IJ|KL> nbuckets = 1
Sorting File: C <IA|JB> nbuckets = 1
Sorting File: D <IJ|AB> nbuckets = 1
Sorting File: E <AI|JK> nbuckets = 1
Sorting File: F <IA|BC> nbuckets = 1
Sorting File: F <AI|BC> nbuckets = 1
Sorting File: A <ij|kl> nbuckets = 1
Sorting File: C <ia|jb> nbuckets = 1
Sorting File: D <ij|ab> nbuckets = 1
Sorting File: E <ai|jk> nbuckets = 1
Sorting File: F <ia|bc> nbuckets = 1
Sorting File: F <ai|bc> nbuckets = 1
Sorting File: A <Ij|Kl> nbuckets = 1
Sorting File: C <Ia|Jb> nbuckets = 1
Sorting File: C <Ai|Bj> nbuckets = 1
Sorting File: D <Ij|Ab> nbuckets = 1
Sorting File: E <Ai|Jk> nbuckets = 1
Sorting File: E <Ij|Ka> nbuckets = 1
Sorting File: F <Ia|Bc> nbuckets = 1
Sorting File: F <aI|bC> nbuckets = 1
Sorting File: F <Ab|Ci> nbuckets = 1
Sorting File: F <Ai|Bc> nbuckets = 1
One-electron energy = -41.74422543998276
Two-electron (AA) energy = 4.27920498095097
Two-electron (BB) energy = 3.03649990582880
Two-electron (AB) energy = 10.29982543173440
Two-electron energy = 17.61553031851418
Frozen-core energy (transqt) = -86.99935371095728
Reference energy = -92.21277695327693
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:20 2008
user time = 0.06 seconds = 0.00 minutes
system time = 0.04 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:20 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 18.915271879148936
SCF energy (chkpt) = -92.212776953276872
Reference energy (file100) = -92.212776953276929
Input parameters:
-----------------
Wave function = CCSD_T
Reference wfn = UHF
Memory (Mbytes) = 256.0
Maxiter = 50
Convergence = 1.0e-07
Restart = Yes
DIIS = Yes
AO Basis = DISK
ABCD = NEW
Cache Level = 2
Cache Type = LRU
Print Level = 2
Num. of threads = 1
# Amps to Print = 10
Print MP2 Amps? = No
Analyze T2 Amps = No
Print Pair Ener = No
Local CC = No
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag
---- --------------------- --------- ---------- ---------- ----------
0 -0.221996162039334 0.000e+00 0.000000 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
1 -0.227318464219428 1.127e-01 0.034203 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
2 -0.244460944217420 6.180e-02 0.055516 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
3 -0.258959222772609 5.026e-02 0.096674 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
4 -0.262343389801254 2.205e-02 0.117471 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
5 -0.262908618782770 1.243e-02 0.122443 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
6 -0.263757853185719 8.177e-03 0.126445 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
7 -0.263879206931523 3.817e-03 0.128184 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
8 -0.264014615769719 1.695e-03 0.128964 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
9 -0.264066152204511 8.614e-04 0.129290 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
10 -0.264071940159055 4.297e-04 0.129464 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
11 -0.264057387679071 1.444e-04 0.129427 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
12 -0.264050052603691 4.714e-05 0.129438 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
13 -0.264053142861150 1.551e-05 0.129448 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
14 -0.264053075202525 4.850e-06 0.129447 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
15 -0.264053285138731 1.185e-06 0.129448 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
16 -0.264053237701658 4.821e-07 0.129447 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
17 -0.264053218485145 1.513e-07 0.129447 0.000000 0.000000
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 19125 SO integrals for <AB||CD> --> T2
*** Processed 19125 SO integrals for <ab||cd> --> T2
*** Processed 19125 SO integrals for <Ab|Cd> --> T2
<ab||cd> -> T2 ...complete
Z -> T2 ...complete
<ia||bc> -> T2 ...complete
<ij||ka> -> T2 ...complete
Wmbej -> T2 ...complete
<ia||jb> -> T2 ...complete
T2 amplitudes ...complete
18 -0.264053215584695 5.776e-08 0.129447 0.000000 0.000000
Iterations converged.
Largest TIA Amplitudes:
3 11 -0.1562916163
4 16 -0.1562916163
3 13 -0.0386836946
4 18 -0.0386836946
3 14 0.0217614506
4 19 0.0217614506
0 3 0.0109229431
1 1 -0.0077761785
3 12 0.0076150464
4 17 0.0076150464
Largest Tia Amplitudes:
1 0 -0.2352610532
2 12 0.1325985244
3 17 0.1325985244
2 13 -0.0459911424
3 18 -0.0459911424
1 2 0.0413568502
2 15 0.0134656317
3 20 0.0134656317
2 14 0.0119131155
3 19 0.0119131155
Largest TIJAB Amplitudes:
4 3 16 11 -0.0398171077
3 2 11 3 0.0234853049
4 2 16 3 0.0234853049
4 3 17 12 -0.0206385167
4 3 9 4 0.0188072525
3 1 12 1 0.0168567614
4 1 17 1 0.0168567614
3 1 11 1 -0.0140526571
4 1 16 1 -0.0140526571
3 1 11 4 -0.0120691042
Largest Tijab Amplitudes:
3 2 17 12 -0.0346069235
2 1 12 0 0.0310243388
3 1 17 0 0.0310243388
3 2 19 14 -0.0150424494
3 2 17 14 -0.0147208180
3 2 19 12 -0.0147208180
2 1 12 4 0.0144836211
3 1 17 4 0.0144836211
3 2 10 5 -0.0138482903
3 2 18 13 -0.0135177462
Largest TIjAb Amplitudes:
3 2 11 12 -0.1090709675
4 3 16 17 -0.1090709675
3 1 11 0 0.0876053180
4 1 16 0 0.0876053180
3 3 11 17 -0.0648698392
4 2 16 12 -0.0648698392
1 2 11 0 -0.0593336799
1 3 16 0 -0.0593336799
1 1 11 12 0.0462409359
1 1 16 17 0.0462409359
SCF energy (chkpt) = -92.212776953276872
Reference energy (file100) = -92.212776953276929
MP2 correlation energy = -0.221996162039334
* MP2 total energy = -92.434773115316261
CCSD correlation energy = -0.264053215584695
* CCSD total energy = -92.476830168861625
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:21 2008
user time = 0.82 seconds = 0.01 minutes
system time = 0.28 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:21 2008
**************************
* *
* CCTRIPLES *
* *
**************************
Wave function = CCSD_T
Reference wfn = UHF
Nuclear Rep. energy (chkpt) = 18.915271879148936
SCF energy (chkpt) = -92.212776953276872
Reference energy (file100) = -92.212776953276929
CCSD energy (file100) = -0.264053215584695
Total CCSD energy (file100) = -92.476830168861625
Number of ijk index combinations:
Spin Case AAA: 10
Spin Case BBB: 4
Spin Case AAB: 40
Spin Case ABB: 30
AAA (T) energy = -0.000105841401815
BBB (T) energy = -0.000012376486006
AAB (T) energy = -0.007108813870652
ABB (T) energy = -0.005234214893376
(T) energy = -0.012461246651850
* CCSD(T) total energy = -92.489291415513478
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tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:22 2008
user time = 0.09 seconds = 0.00 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:27:22 2008
Total PSI3 wall time 4 seconds = 0.07 minutes
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