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|
******************************************************************************
PSI3 started on augustus.chemistry.gatech.edu at Wed Mar 12 18:27:03 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
Wed Mar 12 18:27:03 2008
--------------
INPUT
--------------
LABEL = BH cc-pVQZ CCSD(T)
SHOWNORM = 0
PUREAM = 0
PRINT_LVL = 1
Parsed basis sets from /theoryfs/ds/home/ashley/psi3/lib/pbasis.dat
-Geometry before Center-of-Mass shift (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
BORON 0.000000000000 0.000000000000 0.000000000000
HYDROGEN 0.000000000000 0.000000000000 1.889725988579
-Rotational constants (cm-1) :
A = ********** B = 18.25796 C = 18.25796
It is a linear molecule.
-Geometry after Center-of-Mass shift and reorientation (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
BORON 0.000000000000 0.000000000000 -0.158483189049
HYDROGEN 0.000000000000 0.000000000000 1.731242799530
-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 ( 23870.00000000 0.00008800)
( 3575.00000000 0.00068700)
( 812.80000000 0.00360000)
( 229.70000000 0.01494900)
( 74.69000000 0.05143500)
( 26.81000000 0.14330200)
( 10.32000000 0.30093500)
( 4.17800000 0.40352600)
( 1.72700000 0.22534000) )
(S ( 23870.00000000 -0.00001800)
( 3575.00000000 -0.00013900)
( 812.80000000 -0.00072500)
( 229.70000000 -0.00306300)
( 74.69000000 -0.01058100)
( 26.81000000 -0.03136500)
( 10.32000000 -0.07101200)
( 4.17800000 -0.13210300)
( 1.72700000 -0.12307200) )
(S ( 0.47040000 1.00000000) )
(S ( 0.18960000 1.00000000) )
(S ( 0.07394000 1.00000000) )
(P ( 22.26000000 0.00509500)
( 5.05800000 0.03320600)
( 1.48700000 0.13231400) )
(P ( 0.50710000 1.00000000) )
(P ( 0.18120000 1.00000000) )
(P ( 0.06463000 1.00000000) )
(D ( 1.11000000 1.00000000) )
(D ( 0.40200000 1.00000000) )
(D ( 0.14500000 1.00000000) )
(F ( 0.88200000 1.00000000) )
(F ( 0.31100000 1.00000000) )
(G ( 0.67300000 1.00000000) )
)
-Basis set on unique center 2:
( (S ( 82.64000000 0.00200600)
( 12.41000000 0.01534300)
( 2.82400000 0.07557900)
( 0.79770000 0.25687500)
( 0.25810000 0.49736800)
( 0.08989000 0.29613300) )
(S ( 0.79770000 1.00000000) )
(S ( 0.25810000 1.00000000) )
(S ( 0.08989000 1.00000000) )
(P ( 2.29200000 1.00000000) )
(P ( 0.83800000 1.00000000) )
(P ( 0.29200000 1.00000000) )
(D ( 2.06200000 1.00000000) )
(D ( 0.66200000 1.00000000) )
(F ( 1.39700000 1.00000000) )
)
-BASIS SET INFORMATION:
Total number of shells = 25
Number of primitives = 48
Number of AO = 105
Number of SO = 85
Irrep Number of SO
----- ------------
1 35
2 10
3 20
4 20
-Unique atoms in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
BORON 0.000000000000 0.000000000000 -0.158483189049
HYDROGEN 0.000000000000 0.000000000000 1.731242799530
-Geometry in the canonical coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
BORON 0.000000000000 0.000000000000 -0.158483189049
HYDROGEN 0.000000000000 0.000000000000 1.731242799530
-Geometry in the canonical coordinate system (Angstrom):
Center X Y Z
------------ ----------------- ----------------- -----------------
BORON 0.000000000000 0.000000000000 -0.083865697994
HYDROGEN 0.000000000000 0.000000000000 0.916134302006
-Geometry in the reference coordinate system (a.u.):
Center X Y Z
------------ ----------------- ----------------- -----------------
BORON 0.000000000000 0.000000000000 -0.158483189049
HYDROGEN 0.000000000000 0.000000000000 1.731242799530
--------------------------------------------------------------------------
Nuclear Repulsion Energy (a.u.) = 2.645886245000
-The Interatomic Distances in angstroms:
1 2
1 0.0000000
2 1.0000000 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 18:27:03 2008
user time = 0.04 seconds = 0.00 minutes
system time = 0.01 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:03 2008
--------------------------------------------
CINTS: An integrals program written in C
Justin T. Fermann and Edward F. Valeev
--------------------------------------------
-OPTIONS:
Print level = 1
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 = BH cc-pVQZ CCSD(T)
Number of atoms = 2
Number of atomic orbitals = 105
Number of symmetry orbitals = 85
Maximum AM in the basis = 4
-SYMMETRY INFORMATION;
Computational point group = C2v
Number of irreps = 4
Wrote 1213079 two-electron integrals to IWL file 33
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:05 2008
user time = 1.63 seconds = 0.03 minutes
system time = 0.08 seconds = 0.00 minutes
total time = 2 seconds = 0.03 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:05 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 = BH cc-pVQZ CCSD(T)
wfn = CCSD_T
reference = RHF
multiplicity = 1
charge = 0
direct = false
dertype = NONE
convergence = 10
maxiter = 100
guess = AUTO
nuclear repulsion energy 2.6458862450000
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, 2 buffers, each 4888544 bytes in size
The lowest eigenvalue of the overlap matrix was 1.919045e-04
Using DOCC and SOCC to
determine occupations
Symmetry block: A1 A2 B1 B2
DOCC: 3 0 0 0
SOCC: 0 0 0 0
reading integrals in the IWL format from files 33,35,36,37
wrote 395421 integrals to file92
iter total energy delta E delta P diiser
1 -22.2233242962 2.486921e+01 0.000000e+00 0.000000e+00
2 -24.8405444076 2.617220e+00 1.511205e-02 8.076156e-01
3 -25.0954991754 2.549548e-01 8.169068e-03 2.038986e-01
4 -25.1026152776 7.116102e-03 5.282004e-04 3.039590e-02
5 -25.1035125444 8.972668e-04 2.349120e-04 7.178504e-03
6 -25.1035464780 3.393361e-05 4.253677e-05 1.622447e-03
7 -25.1035468641 3.861356e-07 7.403269e-06 1.687703e-04
8 -25.1035468730 8.878558e-09 1.209284e-06 2.600602e-05
9 -25.1035468736 6.015028e-10 1.936573e-07 7.643796e-06
10 -25.1035468736 8.512302e-12 4.231385e-08 6.967380e-07
11 -25.1035468736 1.705303e-13 6.211849e-09 1.207260e-07
12 -25.1035468736 0.000000e+00 8.025177e-10 1.508232e-08
13 -25.1035468736 2.131628e-14 1.101975e-10 1.442324e-09
14 -25.1035468736 -4.618528e-14 1.695342e-11 3.204396e-10
Orbital energies (a.u.):
Doubly occupied orbitals
1A1 -7.656449 2A1 -0.715781 3A1 -0.341709
Unoccupied orbitals
1B2 0.045923 1B1 0.045923 4A1 0.154085
5A1 0.215379 6A1 0.264489 2B1 0.267602
2B2 0.267602 3B1 0.395341 3B2 0.395341
1A2 0.408508 7A1 0.408508 8A1 0.498906
9A1 0.694962 10A1 0.760301 4B1 0.858235
4B2 0.858235 5B2 1.013777 5B1 1.013777
11A1 1.210558 6B2 1.219679 6B1 1.219679
12A1 1.221072 2A2 1.221072 7B2 1.316383
7B1 1.316383 13A1 1.341361 3A2 1.341361
14A1 1.348576 15A1 1.473935 8B1 1.532751
8B2 1.532751 16A1 1.726656 17A1 2.136117
18A1 2.538373 4A2 2.538373 9B1 2.610957
9B2 2.610957 19A1 2.855272 10B1 3.064834
10B2 3.064834 20A1 3.397074 5A2 3.397074
11B1 3.412515 11B2 3.412515 21A1 3.566685
12B1 3.739854 12B2 3.739854 6A2 3.809173
22A1 3.809173 7A2 3.897341 23A1 3.897341
24A1 3.908670 13B1 3.947554 13B2 3.947554
14B2 3.949190 14B1 3.949190 15B2 4.001132
15B1 4.001132 8A2 4.099324 25A1 4.099324
26A1 4.138267 27A1 5.032926 28A1 5.283525
16B1 5.505709 16B2 5.505709 17B1 6.418822
17B2 6.418822 29A1 7.300731 18B2 7.574075
18B1 7.574075 30A1 7.596982 9A2 7.596982
31A1 8.191050 32A1 8.448402 10A2 8.448402
19B2 8.895755 19B1 8.895755 20B1 9.775047
20B2 9.775047 33A1 9.801553 34A1 11.149103
35A1 17.128233
* SCF total energy = -25.103546873615
kinetic energy = 25.410117389209
nuc. attr. energy = -63.481105164846
elec. rep. energy = 12.967440902022
potential energy = -50.513664262824
virial theorem = 2.012212239057
wavefunction norm = 1.000000000000
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:05 2008
user time = 0.15 seconds = 0.00 minutes
system time = 0.09 seconds = 0.00 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:05 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 = 1
Print TEIs = No
Reference wfn = RHF
Derivative = None
Delete TEI File = Yes
Memory (Mbytes) = 256.0
Cache Level = 2
Cache Type = LRU
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of SOs = 85
Number of MOs = 85
Number of active MOs = 84
Label # SOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 35 1 2 0 32 0
A2 10 0 0 0 10 0
B1 20 0 0 0 20 0
B2 20 0 0 0 20 0
Nuclear Rep. energy (chkpt) = 2.64588624500000
SCF energy (chkpt) = -25.10354687361501
Presorting SO-basis two-electron integrals.
Sorting File: SO Ints (pq,rs) nbuckets = 1
Frozen-core energy = -23.044437479862726
Starting first half-transformation.
Sorting half-transformed integrals.
Starting second half-transformation.
Two-electron integral transformation complete.
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:09 2008
user time = 2.70 seconds = 0.05 minutes
system time = 0.60 seconds = 0.01 minutes
total time = 4 seconds = 0.07 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:09 2008
**************************
* *
* CCSORT *
* *
**************************
Input parameters:
-----------------
Wave function = CCSD_T
Reference wfn = RHF
Derivative = None
Memory (Mbytes) = 256.0
AO Basis = NONE
Make (ab|cd) = True
Cache Level = 2
Cache Type = LRU
Local CC = No
Chkpt Parameters:
--------------------
Number of irreps = 4
Number of MOs = 85
Number of active MOs = 84
Label # MOs # FZDC # DOCC # SOCC # VIRT # FZVR
----- ----- ------ ------ ------ ------ ------
A1 35 1 2 0 32 0
A2 10 0 0 0 10 0
B1 20 0 0 0 20 0
B2 20 0 0 0 20 0
Nuclear Rep. energy (chkpt) = 2.64588624500000
SCF energy (chkpt) = -25.10354687361501
Size of irrep 0 of <ab|cd> integrals: 3.702 (MW) / 29.614 (MB)
Size of irrep 1 of <ab|cd> integrals: 2.074 (MW) / 16.589 (MB)
Size of irrep 2 of <ab|cd> integrals: 2.822 (MW) / 22.579 (MB)
Size of irrep 3 of <ab|cd> integrals: 2.822 (MW) / 22.579 (MB)
Total: 11.420 (MW) / 91.361 (MB)
Size of irrep 0 of <ia|bc> integrals: 0.123 (MW) / 0.985 (MB)
Size of irrep 1 of <ia|bc> integrals: 0.029 (MW) / 0.230 (MB)
Size of irrep 2 of <ia|bc> integrals: 0.067 (MW) / 0.538 (MB)
Size of irrep 3 of <ia|bc> integrals: 0.067 (MW) / 0.538 (MB)
Total: 0.286 (MW) / 2.291 (MB)
Size of irrep 0 of tijab amplitudes: 0.008 (MW) / 0.062 (MB)
Size of irrep 1 of tijab amplitudes: 0.000 (MW) / 0.000 (MB)
Size of irrep 2 of tijab amplitudes: 0.000 (MW) / 0.000 (MB)
Size of irrep 3 of tijab amplitudes: 0.000 (MW) / 0.000 (MB)
Total: 0.008 (MW) / 0.062 (MB)
Sorting File: A <ij|kl> nbuckets = 1
Sorting File: B(+) <ab|cd> 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 = -7.29501042167807
Two-electron (AA) energy = 0.68288025533170
Two-electron (BB) energy = 0.68288025533170
Two-electron (AB) energy = 1.90713452759402
Two-electron energy = 2.59001478292572
Frozen-core energy (transqt) = -23.04443747986273
Reference energy = -25.10354687361508
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:09 2008
user time = 0.41 seconds = 0.01 minutes
system time = 0.41 seconds = 0.01 minutes
total time = 0 seconds = 0.00 minutes
******************************************************************************
tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:09 2008
**************************
* *
* CCENERGY *
* *
**************************
Nuclear Rep. energy (chkpt) = 2.645886245000000
SCF energy (chkpt) = -25.103546873615013
Reference energy (file100) = -25.103546873615080
Input parameters:
-----------------
Wave function = CCSD_T
Reference wfn = RHF
Memory (Mbytes) = 256.0
Maxiter = 50
Convergence = 1.0e-07
Restart = Yes
DIIS = Yes
AO Basis = NONE
ABCD = NEW
Cache Level = 2
Cache Type = LOW
Print Level = 0
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 -0.077761727085500 0.000e+00 0.000000 0.000000 0.000000
1 -0.090565418781702 5.829e-02 0.005971 0.011378 0.011378
2 -0.099495831054258 3.230e-02 0.010799 0.021037 0.021037
3 -0.100028586546240 1.064e-02 0.012663 0.024895 0.024895
4 -0.100273127824910 3.505e-03 0.013052 0.025729 0.025729
5 -0.100252815632642 1.289e-03 0.013046 0.025728 0.025728
6 -0.100258384837564 4.069e-04 0.013001 0.025635 0.025635
7 -0.100267433345162 9.945e-05 0.012989 0.025611 0.025611
8 -0.100265921876167 2.126e-05 0.012984 0.025599 0.025599
9 -0.100265784494430 4.744e-06 0.012982 0.025596 0.025596
10 -0.100265805354212 1.353e-06 0.012982 0.025595 0.025595
11 -0.100265809574457 3.294e-07 0.012982 0.025595 0.025595
12 -0.100265806016371 1.059e-07 0.012982 0.025595 0.025595
13 -0.100265804679536 2.286e-08 0.012982 0.025595 0.025595
Iterations converged.
Largest TIA Amplitudes:
1 1 0.0169682738
1 4 -0.0118098023
1 2 0.0097755536
1 10 -0.0054481623
0 4 0.0051858812
0 1 -0.0051797625
1 5 -0.0048449474
0 10 0.0031773620
0 5 0.0030988708
1 7 -0.0023553187
Largest TIjAb Amplitudes:
1 1 42 42 -0.1078166281
1 1 62 62 -0.1078166281
1 1 42 43 -0.0571252234
1 1 43 42 -0.0571252234
1 1 62 63 -0.0571252234
1 1 63 62 -0.0571252234
1 1 2 2 -0.0430333611
1 1 42 44 0.0406258149
1 1 44 42 0.0406258149
1 1 62 64 -0.0406258149
SCF energy (chkpt) = -25.103546873615013
Reference energy (file100) = -25.103546873615080
MP2 correlation energy = -0.077761727085500
* MP2 total energy = -25.181308600700582
CCSD correlation energy = -0.100265804679536
* CCSD total energy = -25.203812678294618
******************************************************************************
tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:11 2008
user time = 0.80 seconds = 0.01 minutes
system time = 0.74 seconds = 0.01 minutes
total time = 2 seconds = 0.03 minutes
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tstart called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:11 2008
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* *
* CCTRIPLES *
* *
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Wave function = CCSD_T
Reference wfn = RHF
Nuclear Rep. energy (chkpt) = 2.645886245000000
SCF energy (chkpt) = -25.103546873615013
Reference energy (file100) = -25.103546873615080
CCSD energy (file100) = -0.100265804679536
Total CCSD energy (file100) = -25.203812678294618
Number of ijk index combinations: 4
(T) energy = -0.002090933502286
* CCSD(T) total energy = -25.205903611796902
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tstop called on augustus.chemistry.gatech.edu
Wed Mar 12 18:27:12 2008
user time = 0.34 seconds = 0.01 minutes
system time = 0.03 seconds = 0.00 minutes
total time = 1 seconds = 0.02 minutes
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PSI3 Computation Completed
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PSI3 stopped on augustus.chemistry.gatech.edu at Wed Mar 12 18:27:12 2008
Total PSI3 wall time 9 seconds = 0.15 minutes
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