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|
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Fri Mar 14 09:34:26 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 RHF 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
Fri Mar 14 09:34:26 2008
--------------
INPUT
--------------
LABEL = PRC calcs: planar PVTZ+/CCSD(T)
SHOWNORM = 0
PUREAM = 0
PRINT_LVL = 2
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 2.138688040000
NITROGEN 0.000000000000 0.000000000000 4.421979110000
CARBON 0.000000000000 0.000000000000 -0.461341920000
CARBON -1.477585820000 0.000000000000 -2.825930590000
CARBON 1.477585820000 0.000000000000 -2.825930590000
HYDROGEN -2.412695530000 -1.740211900000 -3.529159890000
HYDROGEN -2.412695530000 1.740211900000 -3.529159890000
HYDROGEN 2.412695530000 1.740211900000 -3.529159890000
HYDROGEN 2.412695530000 -1.740211900000 -3.529159890000
-Rotational constants (cm-1) :
A = 0.68352 B = 0.10285 C = 0.09276
It is an asymmetric top.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 2.138687778202 0.000000000000 0.000000000000
NITROGEN 4.421978848202 0.000000000000 0.000000000000
CARBON -0.461342181798 0.000000000000 0.000000000000
CARBON -2.825930851798 -1.477585820000 0.000000000000
CARBON -2.825930851798 1.477585820000 0.000000000000
HYDROGEN -3.529160151798 -2.412695530000 -1.740211900000
HYDROGEN -3.529160151798 -2.412695530000 1.740211900000
HYDROGEN -3.529160151798 2.412695530000 1.740211900000
HYDROGEN -3.529160151798 2.412695530000 -1.740211900000
-SYMMETRY INFORMATION:
Computational point group is C2v
Number of irr. rep. = 4
Number of atoms = 9
Number of unique atoms = 5
-BASIS SETS:
-Basis set on unique center 1:
( (S ( 8236.00000000 0.00053100)
( 1235.00000000 0.00410800)
( 280.80000000 0.02108700)
( 79.27000000 0.08185300)
( 25.59000000 0.23481700)
( 8.99700000 0.43440100)
( 3.31900000 0.34612900)
( 0.90590000 0.03937800)
( 0.36430000 -0.00898300)
( 0.12850000 0.00238500) )
(S ( 8236.00000000 -0.00011300)
( 1235.00000000 -0.00087800)
( 280.80000000 -0.00454000)
( 79.27000000 -0.01813300)
( 25.59000000 -0.05576000)
( 8.99700000 -0.12689500)
( 3.31900000 -0.17035200)
( 0.90590000 0.14038200)
( 0.36430000 0.59868400)
( 0.12850000 0.39538900) )
(S ( 0.90590000 1.00000000) )
(S ( 0.12850000 1.00000000) )
(P ( 18.71000000 0.01403100)
( 4.13300000 0.08686600)
( 1.20000000 0.29021600)
( 0.38270000 0.50100800)
( 0.12090000 0.34340600) )
(P ( 0.38270000 1.00000000) )
(P ( 0.12090000 1.00000000) )
(D ( 1.09700000 1.00000000) )
(D ( 0.31800000 1.00000000) )
(F ( 0.76100000 1.00000000) )
(S ( 0.04402000 1.00000000) )
(P ( 0.03569000 1.00000000) )
(D ( 0.10000000 1.00000000) )
(F ( 0.26800000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 11420.00000000 0.00052300)
( 1712.00000000 0.00404500)
( 389.30000000 0.02077500)
( 110.00000000 0.08072700)
( 35.57000000 0.23307400)
( 12.54000000 0.43350100)
( 4.64400000 0.34747200)
( 1.29300000 0.04126200)
( 0.51180000 -0.00850800)
( 0.17870000 0.00238400) )
(S ( 11420.00000000 -0.00011500)
( 1712.00000000 -0.00089500)
( 389.30000000 -0.00462400)
( 110.00000000 -0.01852800)
( 35.57000000 -0.05733900)
( 12.54000000 -0.13207600)
( 4.64400000 -0.17251000)
( 1.29300000 0.15181400)
( 0.51180000 0.59994400)
( 0.17870000 0.38746200) )
(S ( 1.29300000 1.00000000) )
(S ( 0.17870000 1.00000000) )
(P ( 26.63000000 0.01467000)
( 5.94800000 0.09176400)
( 1.74200000 0.29868300)
( 0.55500000 0.49848700)
( 0.17250000 0.33702300) )
(P ( 0.55500000 1.00000000) )
(P ( 0.17250000 1.00000000) )
(D ( 1.65400000 1.00000000) )
(D ( 0.46900000 1.00000000) )
(F ( 1.09300000 1.00000000) )
(S ( 0.05760000 1.00000000) )
(P ( 0.04910000 1.00000000) )
(D ( 0.15100000 1.00000000) )
(F ( 0.36400000 1.00000000) )
)
-Basis set on unique center 3:
( (S ( 8236.00000000 0.00053100)
( 1235.00000000 0.00410800)
( 280.80000000 0.02108700)
( 79.27000000 0.08185300)
( 25.59000000 0.23481700)
( 8.99700000 0.43440100)
( 3.31900000 0.34612900)
( 0.90590000 0.03937800)
( 0.36430000 -0.00898300)
( 0.12850000 0.00238500) )
(S ( 8236.00000000 -0.00011300)
( 1235.00000000 -0.00087800)
( 280.80000000 -0.00454000)
( 79.27000000 -0.01813300)
( 25.59000000 -0.05576000)
( 8.99700000 -0.12689500)
( 3.31900000 -0.17035200)
( 0.90590000 0.14038200)
( 0.36430000 0.59868400)
( 0.12850000 0.39538900) )
(S ( 0.90590000 1.00000000) )
(S ( 0.12850000 1.00000000) )
(P ( 18.71000000 0.01403100)
( 4.13300000 0.08686600)
( 1.20000000 0.29021600)
( 0.38270000 0.50100800)
( 0.12090000 0.34340600) )
(P ( 0.38270000 1.00000000) )
(P ( 0.12090000 1.00000000) )
(D ( 1.09700000 1.00000000) )
(D ( 0.31800000 1.00000000) )
(F ( 0.76100000 1.00000000) )
(S ( 0.04402000 1.00000000) )
(P ( 0.03569000 1.00000000) )
(D ( 0.10000000 1.00000000) )
(F ( 0.26800000 1.00000000) )
)
-Basis set on unique center 4:
( (S ( 8236.00000000 0.00053100)
( 1235.00000000 0.00410800)
( 280.80000000 0.02108700)
( 79.27000000 0.08185300)
( 25.59000000 0.23481700)
( 8.99700000 0.43440100)
( 3.31900000 0.34612900)
( 0.90590000 0.03937800)
( 0.36430000 -0.00898300)
( 0.12850000 0.00238500) )
(S ( 8236.00000000 -0.00011300)
( 1235.00000000 -0.00087800)
( 280.80000000 -0.00454000)
( 79.27000000 -0.01813300)
( 25.59000000 -0.05576000)
( 8.99700000 -0.12689500)
( 3.31900000 -0.17035200)
( 0.90590000 0.14038200)
( 0.36430000 0.59868400)
( 0.12850000 0.39538900) )
(S ( 0.90590000 1.00000000) )
(S ( 0.12850000 1.00000000) )
(P ( 18.71000000 0.01403100)
( 4.13300000 0.08686600)
( 1.20000000 0.29021600)
( 0.38270000 0.50100800)
( 0.12090000 0.34340600) )
(P ( 0.38270000 1.00000000) )
(P ( 0.12090000 1.00000000) )
(D ( 1.09700000 1.00000000) )
(D ( 0.31800000 1.00000000) )
(F ( 0.76100000 1.00000000) )
(S ( 0.04402000 1.00000000) )
(P ( 0.03569000 1.00000000) )
(D ( 0.10000000 1.00000000) )
(F ( 0.26800000 1.00000000) )
)
-Basis set on unique center 5:
( (S ( 33.87000000 0.00606800)
( 5.09500000 0.04530800)
( 1.15900000 0.20282200)
( 0.32580000 0.50390300)
( 0.10270000 0.38342100) )
(S ( 0.32580000 1.00000000) )
(S ( 0.10270000 1.00000000) )
(P ( 1.40700000 1.00000000) )
(P ( 0.38800000 1.00000000) )
(D ( 1.05700000 1.00000000) )
(S ( 0.02526000 1.00000000) )
(P ( 0.10200000 1.00000000) )
(D ( 0.24700000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 106
Number of primitives = 157
Number of AO = 375
Number of SO = 322
Irrep Number of SO
----- ------------
1 110
2 54
3 86
4 72
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 2.138687778202
NITROGEN 0.000000000000 0.000000000000 4.421978848202
CARBON 0.000000000000 0.000000000000 -0.461342181798
CARBON 1.477585820000 0.000000000000 -2.825930851798
HYDROGEN 2.412695530000 1.740211900000 -3.529160151798
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 2.138687778202
NITROGEN 0.000000000000 0.000000000000 4.421978848202
CARBON 0.000000000000 0.000000000000 -0.461342181798
CARBON -1.477585820000 0.000000000000 -2.825930851798
CARBON 1.477585820000 0.000000000000 -2.825930851798
HYDROGEN -2.412695530000 -1.740211900000 -3.529160151798
HYDROGEN -2.412695530000 1.740211900000 -3.529160151798
HYDROGEN 2.412695530000 1.740211900000 -3.529160151798
HYDROGEN 2.412695530000 -1.740211900000 -3.529160151798
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 1.131744914939
NITROGEN 0.000000000000 0.000000000000 2.340010602028
CARBON 0.000000000000 0.000000000000 -0.244131786611
CARBON -0.781904799389 0.000000000000 -1.495418314019
CARBON 0.781904799389 0.000000000000 -1.495418314019
HYDROGEN -1.276743583240 -0.920880545919 -1.867551260409
HYDROGEN -1.276743583240 0.920880545919 -1.867551260409
HYDROGEN 1.276743583240 0.920880545919 -1.867551260409
HYDROGEN 1.276743583240 -0.920880545919 -1.867551260409
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
CARBON 0.000000000000 0.000000000000 2.138687778202
NITROGEN 0.000000000000 0.000000000000 4.421978848202
CARBON 0.000000000000 0.000000000000 -0.461342181798
CARBON -1.477585820000 0.000000000000 -2.825930851798
CARBON 1.477585820000 0.000000000000 -2.825930851798
HYDROGEN -2.412695530000 -1.740211900000 -3.529160151798
HYDROGEN -2.412695530000 1.740211900000 -3.529160151798
HYDROGEN 2.412695530000 1.740211900000 -3.529160151798
HYDROGEN 2.412695530000 -1.740211900000 -3.529160151798
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 135.092128488420
-The Interatomic Distances in angstroms:
1 2 3 4 5 6 7 8 9
1 0.0000000
2 1.2082657 0.0000000
3 1.3758767 2.5841424 0.0000000
4 2.7410512 3.9143186 1.4754976 0.0000000
5 2.7410512 3.9143186 1.4754976 1.5638096 0.0000000
6 3.3873105 4.4924016 2.2613239 1.1096708 2.2857246 0.0000000
7 3.3873105 4.4924016 2.2613239 1.1096708 2.2857246 1.8417611 0.0000000
8 3.3873105 4.4924016 2.2613239 2.2857246 1.1096708 3.1483933 2.5534872 0.0000000
9 3.3873105 4.4924016 2.2613239 2.2857246 1.1096708 2.5534872 3.1483933 1.8417611 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
Fri Mar 14 09:34:26 2008
user time = 0.10 seconds = 0.00 minutes
system time = 0.02 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Fri Mar 14 09:34:27 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 = 125000000 double words
Number of threads = 1
LIBINT's real type length = 64 bit
-CALCULATION CONSTANTS:
Label = PRC calcs: planar PVTZ+/CCSD(T)
Number of atoms = 9
Number of atomic orbitals = 375
Number of symmetry orbitals = 322
Maximum AM in the basis = 3
-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 2.138687778202
7.000 0.000000000000 0.000000000000 4.421978848202
6.000 0.000000000000 0.000000000000 -0.461342181798
6.000 -1.477585820000 0.000000000000 -2.825930851798
6.000 1.477585820000 0.000000000000 -2.825930851798
1.000 -2.412695530000 -1.740211900000 -3.529160151798
1.000 -2.412695530000 1.740211900000 -3.529160151798
1.000 2.412695530000 1.740211900000 -3.529160151798
1.000 2.412695530000 -1.740211900000 -3.529160151798
Wrote 327007436 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Fri Mar 14 09:37:33 2008
user time = 151.71 seconds = 2.53 minutes
system time = 22.76 seconds = 0.38 minutes
total time = 186 seconds = 3.10 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Fri Mar 14 09:37:33 2008
------------------------------------------
CSCF3.0: An SCF program written in C
Written by too many people to mention here
------------------------------------------
I think the multiplicity is 1.
If this is wrong, please specify the MULTP keyword
label = PRC calcs: planar PVTZ+/CCSD(T)
wfn = CCSD_T
reference = RHF
multiplicity = 1
charge = -1
direct = false
dertype = NONE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 135.0921284884196
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
using buffered io, 221 buffers, each 7054064 bytes in size
The lowest eigenvalue of the overlap matrix was 7.020460e-06
Using DOCC and SOCC to
determine occupations
Symmetry block: A1 A2 B1 B2
DOCC: 10 1 4 3
SOCC: 0 0 0 0
reading integrals in the IWL format from files 33,35,36,37
wrote 95573460 integrals to file92
iter total energy delta E delta P diiser
1 -156.2034731260 2.912956e+02 0.000000e+00 0.000000e+00
2 -159.6527116320 3.449239e+00 8.815973e-01 1.512035e+00
3 -169.6048252309 9.952114e+00 8.815515e-01 8.081616e-01
4 -200.2386153917 3.063379e+01 2.083533e-03 9.713368e-01
5 -206.8299473600 6.591332e+00 1.139044e-03 6.737472e-01
6 -207.2446799021 4.147325e-01 1.639697e-02 3.907711e-01
7 -208.0344045126 7.897246e-01 1.635728e-02 1.272902e-01
8 -208.1961077921 1.617033e-01 1.157297e-04 9.581136e-02
9 -208.2101437771 1.403598e-02 7.519873e-05 2.401066e-02
10 -208.2144323344 4.288557e-03 4.301602e-05 1.397939e-02
11 -208.2155428463 1.110512e-03 3.039836e-05 7.527390e-03
12 -208.2158116628 2.688165e-04 1.242303e-05 2.900831e-03
13 -208.2159581368 1.464739e-04 9.932636e-06 1.869888e-03
14 -208.2159775826 1.944589e-05 2.337793e-06 5.917307e-04
15 -208.2159792599 1.677290e-06 1.406464e-06 1.511346e-04
16 -208.2159793441 8.415890e-08 3.108368e-07 3.231407e-05
17 -208.2159793494 5.316622e-09 8.076974e-08 7.604506e-06
18 -208.2159793502 7.620429e-10 3.076945e-08 3.396869e-06
19 -208.2159793502 2.597744e-11 6.027790e-09 5.238803e-07
20 -208.2159793502 7.219114e-12 2.051210e-09 4.145646e-07
21 -208.2159793502 -2.899014e-12 7.192319e-10 9.018750e-08
22 -208.2159793502 2.160050e-12 5.352725e-10 4.528156e-08
23 -208.2159793502 1.023182e-12 2.477630e-10 1.964701e-08
24 -208.2159793502 -1.250555e-12 6.222090e-11 5.934105e-09
Orbital energies (a.u.):
Doubly occupied orbitals
1A1 -15.332959 2A1 -11.076460 3A1 -11.075300
1B1 -11.074774 4A1 -11.015346 5A1 -0.969453
6A1 -0.933233 7A1 -0.682391 2B1 -0.648740
8A1 -0.504972 1B2 -0.459995 1A2 -0.341444
9A1 -0.338003 3B1 -0.303721 2B2 -0.275867
10A1 -0.253184 4B1 -0.197542 3B2 -0.069748
Unoccupied orbitals
11A1 0.125560 5B1 0.128862 4B2 0.132847
2A2 0.145789 12A1 0.176278 6B1 0.194945
13A1 0.195124 14A1 0.208597 7B1 0.219367
5B2 0.226723 15A1 0.232953 8B1 0.242021
16A1 0.255157 6B2 0.256612 7B2 0.267806
3A2 0.278740 9B1 0.282769 17A1 0.319898
10B1 0.320325 18A1 0.338174 8B2 0.340404
11B1 0.344631 19A1 0.368242 4A2 0.377386
9B2 0.384398 12B1 0.399701 20A1 0.410614
13B1 0.416428 21A1 0.439676 10B2 0.441640
22A1 0.446406 14B1 0.461880 5A2 0.476011
23A1 0.481102 11B2 0.497325 6A2 0.501029
12B2 0.503353 24A1 0.507897 7A2 0.530506
13B2 0.537360 15B1 0.547595 25A1 0.548011
16B1 0.557906 26A1 0.559030 17B1 0.563480
27A1 0.578524 14B2 0.582311 18B1 0.583892
28A1 0.609147 29A1 0.626649 19B1 0.626878
15B2 0.627394 8A2 0.630018 20B1 0.649667
9A2 0.652867 16B2 0.654436 30A1 0.678216
21B1 0.687258 31A1 0.697843 32A1 0.732956
10A2 0.751213 22B1 0.759915 17B2 0.767991
23B1 0.775074 33A1 0.798572 11A2 0.819703
34A1 0.830888 18B2 0.852596 19B2 0.872804
35A1 0.875625 12A2 0.890211 36A1 0.894514
24B1 0.898746 37A1 0.940134 25B1 0.958577
13A2 0.968353 20B2 0.970935 38A1 0.983786
26B1 0.996773 21B2 1.000597 39A1 1.013942
14A2 1.023877 27B1 1.038846 22B2 1.067792
28B1 1.070846 40A1 1.082065 41A1 1.091632
29B1 1.103241 15A2 1.132000 23B2 1.141020
42A1 1.141383 43A1 1.188887 24B2 1.189031
30B1 1.192627 25B2 1.203193 16A2 1.221030
44A1 1.230406 45A1 1.235959 31B1 1.236954
17A2 1.268031 26B2 1.268653 32B1 1.276989
46A1 1.281109 27B2 1.300337 18A2 1.304517
47A1 1.336488 28B2 1.339802 33B1 1.346635
29B2 1.371851 48A1 1.383869 34B1 1.384640
49A1 1.400097 19A2 1.424571 35B1 1.426275
50A1 1.433342 36B1 1.433344 30B2 1.452599
20A2 1.452793 21A2 1.487805 51A1 1.503385
37B1 1.523336 22A2 1.544821 31B2 1.545215
38B1 1.590753 52A1 1.596287 53A1 1.654691
32B2 1.655890 54A1 1.666538 39B1 1.668482
55A1 1.700092 23A2 1.703987 33B2 1.743770
56A1 1.753279 40B1 1.761647 24A2 1.787166
41B1 1.821381 57A1 1.830501 34B2 1.843273
42B1 1.855517 35B2 1.856995 58A1 1.864554
36B2 1.914937 43B1 1.923814 59A1 1.931588
25A2 1.938016 60A1 1.956638 37B2 1.997658
44B1 2.012869 38B2 2.018487 45B1 2.019226
39B2 2.044970 26A2 2.081509 61A1 2.089491
46B1 2.106975 47B1 2.114389 27A2 2.119889
62A1 2.132788 40B2 2.155908 48B1 2.164675
63A1 2.183871 49B1 2.218874 64A1 2.232019
41B2 2.234890 28A2 2.306945 65A1 2.313745
29A2 2.352564 50B1 2.355674 42B2 2.361995
66A1 2.372762 43B2 2.397990 51B1 2.426294
67A1 2.486159 52B1 2.515056 30A2 2.518815
68A1 2.545247 31A2 2.565321 69A1 2.598008
32A2 2.615476 53B1 2.618031 33A2 2.645124
44B2 2.647789 70A1 2.728649 54B1 2.847740
45B2 2.859722 71A1 3.010855 72A1 3.076887
55B1 3.189592 46B2 3.209041 73A1 3.218281
47B2 3.317308 56B1 3.353820 74A1 3.374924
34A2 3.435600 75A1 3.457610 57B1 3.485325
48B2 3.538387 76A1 3.552004 77A1 3.626127
49B2 3.630439 58B1 3.650809 50B2 3.657345
35A2 3.680186 51B2 3.688698 78A1 3.699100
59B1 3.706790 60B1 3.725020 79A1 3.752375
52B2 3.766328 36A2 3.806985 53B2 3.815440
80A1 3.829428 54B2 3.838398 37A2 3.890405
61B1 3.906789 81A1 3.921815 82A1 3.938797
38A2 3.940325 62B1 3.954829 83A1 3.996762
63B1 4.010082 39A2 4.061585 55B2 4.082979
64B1 4.091524 56B2 4.130665 40A2 4.147722
65B1 4.168806 84A1 4.169868 85A1 4.182070
41A2 4.209608 57B2 4.214569 86A1 4.232071
66B1 4.277996 58B2 4.317353 67B1 4.327234
87A1 4.354489 68B1 4.387349 59B2 4.397886
88A1 4.417492 69B1 4.447445 42A2 4.499074
60B2 4.524478 43A2 4.555368 89A1 4.558025
70B1 4.599465 90A1 4.604975 61B2 4.605726
71B1 4.699190 44A2 4.711795 72B1 4.816389
62B2 4.837592 91A1 4.850414 45A2 4.903301
92A1 4.911216 73B1 4.951256 63B2 4.961752
46A2 4.976227 93A1 5.026491 94A1 5.046828
74B1 5.150082 95A1 5.152337 75B1 5.194233
64B2 5.239728 96A1 5.245294 76B1 5.249559
47A2 5.268762 65B2 5.350581 97A1 5.367065
77B1 5.444121 98A1 5.517019 66B2 5.521630
48A2 5.524697 67B2 5.564227 78B1 5.573694
49A2 5.592134 99A1 5.600643 100A1 5.648888
79B1 5.676225 68B2 5.709836 50A2 5.737975
80B1 5.816367 101A1 5.847531 51A2 5.868735
102A1 5.936112 52A2 5.993315 69B2 6.045409
81B1 6.108921 82B1 6.149862 103A1 6.251430
70B2 6.256566 104A1 6.405535 53A2 6.489389
83B1 6.536528 84B1 6.609500 71B2 6.751515
105A1 6.783088 54A2 6.918570 72B2 7.040995
106A1 7.146839 85B1 7.233345 107A1 14.730283
108A1 16.092918 109A1 16.791840 86B1 18.144943
110A1 19.067054
* SCF total energy = -208.215979350208
kinetic energy = 207.555597089883
nuc. attr. energy = -763.065547201969
elec. rep. energy = 347.293970761879
potential energy = -415.771576440091
virial theorem = 1.996828378579
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Fri Mar 14 09:39:22 2008
user time = 43.36 seconds = 0.72 minutes
system time = 39.13 seconds = 0.65 minutes
total time = 109 seconds = 1.82 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Fri Mar 14 09:39:23 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 = RHF
Derivative = None
Delete TEI File = No
Memory (Mbytes) = 1000.0
Cache Level = 2
Cache Type = LRU
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of SOs = 322
Number of MOs = 322
Number of active MOs = 317
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 110 4 6 0 100 0
A2 54 0 1 0 53 0
B1 86 1 3 0 82 0
B2 72 0 3 0 69 0
Nuclear Rep. energy (chkpt) = 135.09212848841960
SCF energy (chkpt) = -208.21597935020756
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 6
Frozen-core energy = -240.516601327490548
Starting first half-transformation.
h = 0; memfree = 124945843
h = 0; rows_per_bucket = 2263
h = 0; rows_left = 381
h = 0; nbuckets = 7
h = 1; memfree = 124952048
h = 1; rows_per_bucket = 2574
h = 1; rows_left = 1836
h = 1; nbuckets = 5
h = 2; memfree = 124947508
h = 2; rows_per_bucket = 2340
h = 2; rows_left = 1648
h = 2; nbuckets = 6
h = 3; memfree = 124950428
h = 3; rows_per_bucket = 2486
h = 3; rows_left = 134
h = 3; nbuckets = 6
Sorting half-transformed integrals.
Starting second half-transformation.
h = 0; memfree = 124945843
h = 0; rows_per_bucket = 2263
h = 0; rows_left = 2124
h = 0; nbuckets = 6
h = 1; memfree = 124952048
h = 1; rows_per_bucket = 2574
h = 1; rows_left = 1548
h = 1; nbuckets = 5
h = 2; memfree = 124947508
h = 2; rows_per_bucket = 2340
h = 2; rows_left = 1198
h = 2; nbuckets = 6
h = 3; memfree = 124950428
h = 3; rows_per_bucket = 2486
h = 3; rows_left = 2278
h = 3; nbuckets = 5
Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Fri Mar 14 10:12:51 2008
user time = 1599.17 seconds = 26.65 minutes
system time = 161.14 seconds = 2.69 minutes
total time = 2008 seconds = 33.47 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Fri Mar 14 10:12:51 2008
**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = CCSD_T
Reference wfn = RHF
Derivative = None
Memory (Mbytes) = 1000.0
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 = 322
Number of active MOs = 317
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 110 4 6 0 100 0
A2 54 0 1 0 53 0
B1 86 1 3 0 82 0
B2 72 0 3 0 69 0
Nuclear Rep. energy (chkpt) = 135.09212848841960
SCF energy (chkpt) = -208.21597935020756
Size of irrep 0 of <ab|cd> integrals: 590.198 (MW) / 4721.587 (MB)
Size of irrep 1 of <ab|cd> integrals: 480.311 (MW) / 3842.488 (MB)
Size of irrep 2 of <ab|cd> integrals: 562.354 (MW) / 4498.830 (MB)
Size of irrep 3 of <ab|cd> integrals: 505.890 (MW) / 4047.121 (MB)
Total: 2138.753 (MW) / 17110.027 (MB)
Size of irrep 0 of <ia|bc> integrals: 26.869 (MW) / 214.953 (MB)
Size of irrep 1 of <ia|bc> integrals: 19.089 (MW) / 152.711 (MB)
Size of irrep 2 of <ia|bc> integrals: 24.188 (MW) / 193.506 (MB)
Size of irrep 3 of <ia|bc> integrals: 21.480 (MW) / 171.839 (MB)
Total: 91.626 (MW) / 733.009 (MB)
Size of irrep 0 of tijab amplitudes: 1.336 (MW) / 10.689 (MB)
Size of irrep 1 of tijab amplitudes: 0.657 (MW) / 5.260 (MB)
Size of irrep 2 of tijab amplitudes: 0.996 (MW) / 7.968 (MB)
Size of irrep 3 of tijab amplitudes: 0.945 (MW) / 7.557 (MB)
Total: 3.934 (MW) / 31.474 (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
One-electron energy = -193.62642461528554
Two-electron (AA) energy = 40.44889747387565
Two-electron (BB) energy = 40.44889747387565
Two-electron (AB) energy = 50.38602063028084
Two-electron energy = 90.83491810415649
Frozen-core energy (transqt) = -240.51660132749055
Reference energy = -208.21597935019997
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Fri Mar 14 10:14:15 2008
user time = 23.94 seconds = 0.40 minutes
system time = 25.70 seconds = 0.43 minutes
total time = 84 seconds = 1.40 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Fri Mar 14 10:14:15 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 135.092128488419604
SCF energy (chkpt) = -208.215979350207562
Reference energy (file100) = -208.215979350199973
Input parameters:
-----------------
Wave function = CCSD_T
Reference wfn = RHF
Memory (Mbytes) = 1000.0
Maxiter = 50
Convergence = 1.0e-07
Restart = Yes
DIIS = Yes
AO Basis = DISK
ABCD = NEW
Cache Level = 2
Cache Type = LOW
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 -0.873607223999641 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 327007436 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 -0.853033612419274 9.724e-02 0.012360 0.037812 0.037812
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.877934803659577 3.826e-02 0.011547 0.034095 0.034095
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884322760346340 1.532e-02 0.013788 0.042729 0.042729
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884186508887430 5.035e-03 0.014283 0.044435 0.044435
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884205014482839 3.013e-03 0.014581 0.045716 0.045716
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884298524696460 1.386e-03 0.014788 0.046702 0.046702
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884296887643587 7.486e-04 0.014869 0.047086 0.047086
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884281310626811 4.526e-04 0.014913 0.047289 0.047289
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884283037365112 1.895e-04 0.014933 0.047382 0.047382
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884284801017795 9.739e-05 0.014939 0.047396 0.047396
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884281829446235 4.414e-05 0.014941 0.047397 0.047397
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884281417716889 1.938e-05 0.014940 0.047391 0.047391
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884280855201603 1.041e-05 0.014940 0.047388 0.047388
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884280568967555 4.539e-06 0.014940 0.047387 0.047387
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884280532095517 2.159e-06 0.014940 0.047386 0.047386
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884280524295037 1.128e-06 0.014940 0.047385 0.047385
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884280515565670 5.713e-07 0.014940 0.047385 0.047385
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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 -0.884280513323134 2.788e-07 0.014940 0.047385 0.047385
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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
19 -0.884280513504520 1.232e-07 0.014940 0.047385 0.047385
F intermediates...complete
T1 amplitudes ...complete
Wmbej ...complete
Z ...complete
Wmnij ...complete
<ij||ab> -> T2 ...complete
F -> T2 ...complete
Wmnij -> T2 ...complete
*** Processed 327007436 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
20 -0.884280512683025 6.472e-08 0.014940 0.047385 0.047385
Iterations converged.
Largest TIA Amplitudes:
11 241 -0.0268903710
12 237 0.0168896851
11 244 -0.0168067142
12 235 0.0151405501
12 241 0.0140930791
11 243 -0.0136987648
11 239 0.0120606128
8 159 -0.0102036337
11 242 0.0092150625
9 164 0.0088632422
Largest TIjAb Amplitudes:
9 9 160 160 -0.0442920261
12 12 241 241 -0.0339184823
11 11 241 241 -0.0266138932
5 5 167 167 -0.0265122538
9 9 159 160 -0.0255223291
9 9 160 159 -0.0255223291
8 8 160 160 -0.0234526026
9 12 160 241 0.0217363569
12 9 241 160 0.0217363569
8 9 160 171 0.0173721742
SCF energy (chkpt) = -208.215979350207562
Reference energy (file100) = -208.215979350199973
MP2 correlation energy = -0.873607223999641
* MP2 total energy = -209.089586574199615
CCSD correlation energy = -0.884280512683025
* CCSD total energy = -209.100259862883007
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Fri Mar 14 13:57:25 2008
user time = 12740.39 seconds = 212.34 minutes
system time = 343.13 seconds = 5.72 minutes
total time = 13390 seconds = 223.17 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Fri Mar 14 13:57:25 2008
**************************
* *
* CCTRIPLES *
* *
**************************
Wave function = CCSD_T
Reference wfn = RHF
Nuclear Rep. energy (chkpt) = 135.092128488419604
SCF energy (chkpt) = -208.215979350207562
Reference energy (file100) = -208.215979350199973
CCSD energy (file100) = -0.884280512683025
Total CCSD energy (file100) = -209.100259862883007
Number of ijk index combinations: 455
(T) energy = -0.048772959403269
* CCSD(T) total energy = -209.149032822286273
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Fri Mar 14 17:30:09 2008
user time = 12557.04 seconds = 209.28 minutes
system time = 187.64 seconds = 3.13 minutes
total time = 12764 seconds = 212.73 minutes
--------------------------
PSI3 Computation Completed
--------------------------
PSI3 stopped on augustus.chemistry.gatech.edu at Fri Mar 14 17:30:17 2008
Total PSI3 wall time 28551 seconds = 475.85 minutes
******************************************************************************
|
